From 2d13129446bb020d8b95869f703f38dfde65b0ed Mon Sep 17 00:00:00 2001
From: HailiJia <beaver.jhl@gmail.com>
Date: Mon, 25 Nov 2024 11:28:02 -0500
Subject: [PATCH 1/7] Add FDMNES to showcase basic usage in the notebook

---
 lightshow/parameters/fdmnes.py | 142 +++++++++++------------
 notebooks/00_basic_usage.ipynb | 200 +++++++++++++++++++++++++++++----
 2 files changed, 249 insertions(+), 93 deletions(-)

diff --git a/lightshow/parameters/fdmnes.py b/lightshow/parameters/fdmnes.py
index b3508097..65807ae7 100644
--- a/lightshow/parameters/fdmnes.py
+++ b/lightshow/parameters/fdmnes.py
@@ -17,7 +17,8 @@
     "Screening": False,
     "Full_atom": False,
     "TDDFT": False,
-    "PBE96": False,
+    "Perdew": True,
+    "Green": False
 }
 
 
@@ -72,23 +73,22 @@ class FDMNESParameters(MSONable, _BaseParameters):
     def __init__(
         self,
         cards=FDMNES_DEFAULT_CARDS,
-        e_range="-5. 0.5 60.",
+        e_range="-5. 0.2 60.",
         edge="K",
-        radius=7.0,
-        name=None,
+        radius=5.0,
+        name=None
     ):
         self._cards = cards
         self._radius = radius
-        self._range = e_range
-
-        self._name = name if name is not None else "FDMNES"
+        self._e_range = e_range
         self._edge = edge
-
+        
+        self._name = name if name is not None else "FDMNES"
         self.validate_edge()
 
     def validate_edge(self):
         """
-        Validates and adjusts the edge attribute based on standard edge choices
+        # Validates and adjusts the edge attribute based on standard edge choices
         supported by FDMNES.
 
         Edge types recognized:
@@ -160,29 +160,33 @@ def get_FDMNESinput(self, structure, Z_absorber):
 
         transition_metal_ranges = [range(21, 31), range(39, 49), range(57, 81)]
 
-        if self._edge == "K":
-            if "Nonrelat" not in cards.keys():
+        if cards["Green"] == True:
+            return cards
+        
+        else:
+            if self._edge == "K":
+                if "Nonrelat" not in cards.keys():
+                    cards["Spinorbit"] = True
+                    warn(
+                        "Spin-orbit has been turned on for K-edge calculation "
+                        "for accuracy. The simulation is typically 4 to 8 times "
+                        "longer and need 2 times more memory space. To turn"
+                        " it off, set 'Nonrelat' = True. "
+                    )
+                if any(Z_absorber in r for r in transition_metal_ranges):
+                    cards["Quadrupole"] = True
+
+            elif self._edge == "L23" and Z_absorber in range(21, 26):
+                cards["TDDFT"] = True
+
+            if any(z > 36 for z in species_z_list):
+                cards["Relativism"] = True
+
+            if any(z > 50 for z in species_z_list):
                 cards["Spinorbit"] = True
-                warn(
-                    "Spin-orbit has been turned on for K-edge calculation "
-                    "for accuracy. The simulation is typically 4 to 8 times "
-                    "longer and need 2 times more memory space. To turn"
-                    " it off, set 'Nonrelat' = True. "
-                )
-            if any(Z_absorber in r for r in transition_metal_ranges):
-                cards["Quadrupole"] = True
-
-        elif self._edge == "L23" and Z_absorber in range(21, 26):
-            cards["TDDFT"] = True
 
-        if any(z > 36 for z in species_z_list):
-            cards["Relativism"] = True
-
-        if any(z > 50 for z in species_z_list):
-            cards["Spinorbit"] = True
-
-        if 8 in species_z_list:
-            cards["Full_atom"] = True
+            if 8 in species_z_list:
+                cards["Full_atom"] = True
 
         return cards
 
@@ -211,11 +215,12 @@ def write(self, target_directory, **kwargs):
             ``{"pass": True, "errors": dict(), "path": ...}``.
         """
 
-        structure = kwargs["structure"]
-        Z_absorber = kwargs["Z_absorber"]
-
-        if structure is None:
-            raise ValueError("Structure must be provided.")
+        structure = kwargs["structure_uc"]
+        sites = kwargs["sites"]
+        
+        all_species = [structure[site].specie.symbol for site in sites]
+        species = list(dict.fromkeys(all_species))
+        Z_absorbers = [Element(specie).Z for specie in species]
 
         # prepare lattice parameters, atomic numbers and fractional coordinates
         a, b, c = structure.lattice.abc
@@ -223,49 +228,44 @@ def write(self, target_directory, **kwargs):
         atomic_numbers = structure.atomic_numbers
         scaled_positions = structure.frac_coords
 
-        if Z_absorber is None:
-            Z_absorber = atomic_numbers[0]
-            warn(
-                "Z_absorber is not provided, apply the first atom specie"
-                f"to be the absorbing specie Z={atomic_numbers[0]} "
-            )
+        for i in range(len(Z_absorbers)):
+            specie = species[i]
+            Z_absorber = Z_absorbers[i]
+            path = target_directory / Path(specie)
+            path.mkdir(exist_ok=True, parents=True)
 
-        element_absorber = Element.from_Z(Z_absorber).symbol
-        target_directory = Path(target_directory)
-        target_directory.mkdir(exist_ok=True, parents=True)
+            fdmnesinput = self.get_FDMNESinput(structure, Z_absorber)
+            filepath = path / f"{specie}_in.txt"
 
-        fdmnesinput = self.get_FDMNESinput(structure, Z_absorber)
-        filepath = target_directory / f"{element_absorber}_in.txt"
+            with open(filepath, "w") as f:
+                f.write("Filout\n")
+                f.write(f"  {specie}\n\n")
 
-        with open(filepath, "w") as f:
-            f.write("Filout\n")
-            f.write(f"  {element_absorber}\n\n")
+                f.write("Range\n")
+                f.write(f"  {self._e_range}\n\n")
 
-            f.write("Range\n")
-            f.write(f"  {self._range}\n\n")
+                f.write("Radius\n")
+                f.write(f"  {self._radius}\n\n")
 
-            f.write("Radius\n")
-            f.write(f"  {self._radius}\n\n")
+                for key, value in fdmnesinput.items():
+                    if value:
+                        f.write(f"{key}\n\n")
 
-            for key, value in fdmnesinput.items():
-                if value:
-                    f.write(f"{key}\n\n")
-
-            f.write("Crystal \n")
-            f.write(
-                f"{a:.4f} {b:.4f} {c:.4f} {alpha:.1f} {beta:.1f} {gamma:.1f}\n"
-            )
-            for atomic_number, pos in zip(atomic_numbers, scaled_positions):
+                f.write("Crystal \n")
                 f.write(
-                    f"  {atomic_number} {pos[0]:.4f} {pos[1]:.4f} "
-                    f"{pos[2]:.4f}\n"
+                    f"{a:.4f} {b:.4f} {c:.4f} {alpha:.1f} {beta:.1f} {gamma:.1f}\n"
                 )
-
-            f.write("\nZ_Absorber\n")
-            f.write(f"  {Z_absorber}\n\n")
-            f.write("Edge \n")
-            f.write(f"  {self._edge}\n\n")
-            f.write("Convolution \n\n")
-            f.write("End")
+                for atomic_number, pos in zip(atomic_numbers, scaled_positions):
+                    f.write(
+                        f"  {atomic_number} {pos[0]:.4f} {pos[1]:.4f} "
+                        f"{pos[2]:.4f}\n"
+                    )
+
+                f.write("\nZ_Absorber\n")
+                f.write(f"  {Z_absorber}\n\n")
+                f.write("Edge \n")
+                f.write(f"  {self._edge}\n\n")
+                f.write("Convolution \n\n")
+                f.write("End")
 
         return {"pass": True, "errors": dict(), "path": str(filepath)}
diff --git a/notebooks/00_basic_usage.ipynb b/notebooks/00_basic_usage.ipynb
index 1e850830..62a8ce42 100644
--- a/notebooks/00_basic_usage.ipynb
+++ b/notebooks/00_basic_usage.ipynb
@@ -24,7 +24,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 1,
    "id": "9416782a-4770-4ee0-a0cf-4c6ae0001507",
    "metadata": {},
    "outputs": [],
@@ -36,7 +36,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 2,
    "id": "a9b675d5-c911-4093-8a60-1bfb4fc7df40",
    "metadata": {},
    "outputs": [],
@@ -112,10 +112,22 @@
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 45,
    "id": "d7873a8e-8953-497a-91b6-741a3f80d3f9",
    "metadata": {},
-   "outputs": [],
+   "outputs": [
+    {
+     "ename": "NameError",
+     "evalue": "name '_YOUR_API_KEY_' is not defined",
+     "output_type": "error",
+     "traceback": [
+      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
+      "\u001b[0;31mNameError\u001b[0m                                 Traceback (most recent call last)",
+      "Cell \u001b[0;32mIn[45], line 1\u001b[0m\n\u001b[0;32m----> 1\u001b[0m api_key\u001b[38;5;241m=\u001b[39m\u001b[43m_YOUR_API_KEY_\u001b[49m\n",
+      "\u001b[0;31mNameError\u001b[0m: name '_YOUR_API_KEY_' is not defined"
+     ]
+    }
+   ],
    "source": [
     "api_key=_YOUR_API_KEY_"
    ]
@@ -164,7 +176,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "48a5bfa0-ae30-4a80-ba7f-ac094e404318",
+   "id": "99bb2f21-1a1a-4a34-b19a-deb9a8aa6b9a",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -175,10 +187,8 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "1e52ffc5-4209-47af-964b-e9d3401480f2",
-   "metadata": {
-    "tags": []
-   },
+   "id": "fac0a077-9a11-4a3c-92ad-04d837cc1bb5",
+   "metadata": {},
    "outputs": [],
    "source": [
     "import lightshow\n",
@@ -188,12 +198,34 @@
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 25,
    "id": "9a7146f6-5460-4e20-addd-17ad641ed54e",
    "metadata": {},
-   "outputs": [],
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Searching Materials Project with default method\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "a1cf5fb469514a3bb0e2d9b2ecde8245",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "Retrieving MaterialsDoc documents:   0%|          | 0/10 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    }
+   ],
    "source": [
-    "database = Database.from_materials_project(material_ids=[\n",
+    "database = Database.from_materials_project(api_key=api_key, material_ids=[\n",
     "    \"mp-390\",\n",
     "    \"mp-1215\",\n",
     "    \"mp-1840\",\n",
@@ -244,12 +276,34 @@
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 36,
    "id": "829dfa9c-b51c-44e2-b8d1-46c7ef87e06f",
    "metadata": {},
    "outputs": [],
    "source": [
-    "from lightshow import FEFFParameters, VASPParameters, OCEANParameters, EXCITINGParameters, XSpectraParameters"
+    "from lightshow import FEFFParameters, VASPParameters, OCEANParameters, EXCITINGParameters, XSpectraParameters, FDMNESParameters"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 44,
+   "id": "414bbb51-a527-4274-8977-80a083fce327",
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "  0%|                                                     | 0/9 [00:00<?, ?it/s]/Users/hjia/Downloads/Lightshow/notebooks/../lightshow/parameters/fdmnes.py:170: UserWarning: Spin-orbit has been turned on for K-edge calculation for accuracy. The simulation is typically 4 to 8 times longer and need 2 times more memory space. To turn it off, set 'Nonrelat' = True. \n",
+      "  \"Spin-orbit has been turned on for K-edge calculation \"\n",
+      "100%|███████████████████████████████████████████| 9/9 [00:00<00:00, 2006.20it/s]\n",
+      "100%|███████████████████████████████████████████| 9/9 [00:00<00:00, 2310.63it/s]\n",
+      "100%|███████████████████████████████████████████| 9/9 [00:00<00:00, 7880.74it/s]\n"
+     ]
+    }
+   ],
+   "source": [
+    "database.write(\"test\", options=[fdmnes_params], absorbing_atoms=[\"Ti\", \"O\"])"
    ]
   },
   {
@@ -483,7 +537,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 10,
    "id": "61f753aa-7833-4880-a337-a9aa467fcc20",
    "metadata": {},
    "outputs": [],
@@ -599,6 +653,7 @@
    "execution_count": null,
    "id": "bc6b6e25",
    "metadata": {
+    "collapsed": false,
     "jupyter": {
      "outputs_hidden": false
     },
@@ -619,7 +674,9 @@
   {
    "cell_type": "markdown",
    "id": "041e4c12",
-   "metadata": {},
+   "metadata": {
+    "jp-MarkdownHeadingCollapsed": true
+   },
    "source": [
     "### XSPECTRA Parameters"
    ]
@@ -706,7 +763,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 19,
    "id": "81d24ca8-72f8-4cc7-9a98-ed6595769532",
    "metadata": {},
    "outputs": [],
@@ -726,7 +783,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 20,
    "id": "832b6703-68b0-40d7-a0e4-f0e00b6e3a48",
    "metadata": {},
    "outputs": [],
@@ -736,10 +793,21 @@
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 21,
    "id": "daad5552-13f8-4d60-94f3-1ccb438855ba",
    "metadata": {},
-   "outputs": [],
+   "outputs": [
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "/Users/hjia/Downloads/Lightshow/notebooks/../lightshow/parameters/xspectra.py:161: UserWarning: chpsp_directory not provided, and XS_CHPSP_DIRECTORY not in the current environment variables. core-hole pseudo potential files will not be written.\n",
+      "  warn(\n",
+      "/Users/hjia/Downloads/Lightshow/notebooks/../lightshow/parameters/xspectra.py:177: UserWarning: psp_directory not provided XS_PSP_DIRECTORY not in the current environment variables OR psp_cutoff_table not provided. neutral pseudo potential files will not be written.\n",
+      "  warn(\n"
+     ]
+    }
+   ],
    "source": [
     "xspectra_params = XSpectraParameters(\n",
     "    cards=mycards,\n",
@@ -748,6 +816,94 @@
     ")"
    ]
   },
+  {
+   "cell_type": "code",
+   "execution_count": 22,
+   "id": "af7b7b86-d078-4f33-91ca-31358f245c21",
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "100%|█████████████████████████████████████████████| 9/9 [00:00<00:00, 46.43it/s]\n",
+      "100%|███████████████████████████████████████████| 9/9 [00:00<00:00, 1922.23it/s]\n",
+      "100%|███████████████████████████████████████████| 9/9 [00:00<00:00, 5956.88it/s]\n"
+     ]
+    }
+   ],
+   "source": [
+    "database.write(\"test\", options=[xspectra_params], absorbing_atoms=[\"O\"])"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "3a6ddf91-4f45-41f5-afe3-f3c7a7295ed4",
+   "metadata": {},
+   "source": [
+    "### FDMNES Parameters\n",
+    "Documentation can be found [here](https://cloud.neel.cnrs.fr/index.php/s/nL2c6kH2PLwcB5r)."
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "6736ee82-eae9-4851-bb09-4e30e68d1ce9",
+   "metadata": {},
+   "source": [
+    "Next let's construct the FDMNES inputs. FDMNESParamters class takes a few core arguments, including `cards`(simulation settings), `e_range`(the energy range and step size of the calculated spectrum, e.g., `\"-5. 0.2 60.\"` or `\"-5. 0.2 10. 0.5 30. 1. 60. 2. 100.\"`), `edge`(the type of absorption edge or edges, e.g., `\"K\"` or `\"L23\"`), and `radius`(the surrounding cluster size Angstroms of the absorbing atom). The default values are:"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 43,
+   "id": "e48ba71c-55b1-4738-8d9d-d563f5205501",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "fdmnes_params = FDMNESParameters(\n",
+    "    cards={\n",
+    "        \"Energpho\": True,\n",
+    "        \"Memory_save\": True,\n",
+    "        \"Quadrupole\": False,\n",
+    "        \"Relativism\": False,\n",
+    "        \"Spinorbit\": None,\n",
+    "        \"SCF\": True,\n",
+    "        \"SCFexc\": False,\n",
+    "        \"Screening\": False,\n",
+    "        \"Full_atom\": False,\n",
+    "        \"TDDFT\": False,\n",
+    "        \"Perdew\": True,\n",
+    "        \"Green\": False,\n",
+    "    },\n",
+    "    e_range=\"-5. 0.2 60.\",\n",
+    "    edge=\"K\",\n",
+    "    radius=5.0,\n",
+    ")"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "337687b6-2512-43bd-a562-1402d982ca97",
+   "metadata": {},
+   "source": [
+    "FDMNES is a DFT program with a TDDFT extension. DFT is generally sufficient for the K-edges of all elements and the L23 edges of heavy elements. To improve the L23 edge split ratio of the first half of the 3d elements, `TDDFT` is turned on.\n",
+    "\n",
+    "If you are not satisfied with the calculation results from the default settings, try the following:\n",
+    "- Increase `radius`: Adjust the value up to convergence.\n",
+    "- Turn on `SCFexc`: By default, in FDMNES, self-consistency is performed without a core-hole at the K, L1, M1, and O1 edges, with the core-hole and its screening charge added only during the XANES step. When the agreement is not sufficiently good, particularly at the rising edge, this behavior can be modified using `SCFexc` (which includes the core-hole during the SCF step).\n",
+    "- Improve convolution: Experiment with `Gamma_max` and/or `Gamma_hole`. Refer to the documentation for more details.\n"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "f265e6b4-10be-4e82-98b7-1e8f0b296779",
+   "metadata": {},
+   "source": [
+    "If you encounter memory issues, try turning off `Spinorbit`, downgrading to `Relativism`, or switching to a non-relativistic calculation by enabling `Nonrelat`.\n",
+    "\n",
+    "If you just want to perform a quick calculation, use the multiple scattering theory by turning on `Green`."
+   ]
+  },
   {
    "cell_type": "markdown",
    "id": "9430320f-2838-44a8-bab0-e01a7e59c877",
@@ -775,7 +931,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "database.write(\"test\", options=[feff_params, vasp_params_corehole, ocean_params, exciting_params, xspectra_params], absorbing_atoms=[\"Ti\"])"
+    "database.write(\"test\", options=[feff_params, vasp_params_corehole, ocean_params, exciting_params, xspectra_params, fdmnes_params], absorbing_atoms=[\"Ti\"])"
    ]
   },
   {
@@ -871,7 +1027,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.11.6"
+   "version": "3.12.4"
   },
   "toc-autonumbering": true
  },

From 0bd57f1c937ddaed7e60f955a613f5b2b4b34f31 Mon Sep 17 00:00:00 2001
From: Haili Jia <beaver.jhl@gmail.com>
Date: Mon, 5 Jan 2026 10:33:18 -0600
Subject: [PATCH 2/7] Update README.md

---
 README.md | 1 +
 1 file changed, 1 insertion(+)

diff --git a/README.md b/README.md
index 4a1cd8ff..067a2ad2 100644
--- a/README.md
+++ b/README.md
@@ -36,6 +36,7 @@ generation, and currently supports the following codes:
 -   [OCEAN](https://www.nist.gov/services-resources/software/ocean)
 -   [EXCITING](https://exciting-code.org)
 -   [Xspectra](https://gitlab.com/QEF/q-e/-/tree/master/XSpectra)
+-   [FDMNES](https://fdmnes.neel.cnrs.fr)
 
 with more on the way! The software is intended to be user-friendly,
 extensively documented and tested, and extendable for those users who

From b38cae653cc1049d3f291e3d7f79419d9da87fbf Mon Sep 17 00:00:00 2001
From: Haili Jia <beaver.jhl@gmail.com>
Date: Mon, 5 Jan 2026 12:12:03 -0600
Subject: [PATCH 3/7] Add files via upload

---
 notebooks/spectra_files/anatase_fdmnes.txt | 326 +++++++++++++++++++++
 1 file changed, 326 insertions(+)
 create mode 100644 notebooks/spectra_files/anatase_fdmnes.txt

diff --git a/notebooks/spectra_files/anatase_fdmnes.txt b/notebooks/spectra_files/anatase_fdmnes.txt
new file mode 100644
index 00000000..118e4dec
--- /dev/null
+++ b/notebooks/spectra_files/anatase_fdmnes.txt
@@ -0,0 +1,326 @@
+   4961.00  1.0412044E-03
+   4961.20  1.0625348E-03
+   4961.40  1.0849655E-03
+   4961.60  1.1086073E-03
+   4961.80  1.1335880E-03
+   4962.00  1.1600569E-03
+   4962.20  1.1881890E-03
+   4962.40  1.2181916E-03
+   4962.60  1.2503125E-03
+   4962.80  1.2848509E-03
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From 6789a430c58b8922a096e3fa6367093a9c6190d7 Mon Sep 17 00:00:00 2001
From: HailiJia <you@example.com>
Date: Mon, 5 Jan 2026 15:10:12 -0600
Subject: [PATCH 4/7] Minor fix on basic usage

---
 notebooks/00_basic_usage.ipynb                | 113 +-----
 notebooks/compare_spectra.ipynb               |  58 ++-
 notebooks/test/mp-10734/FDMNES/Ti/Ti_in.txt   |  44 ++
 notebooks/test/mp-10734/POSCAR                |  17 +
 .../XSpectra/004_O/dipole1/weight.txt         |   1 +
 .../mp-10734/XSpectra/004_O/dipole1/xanes.in  |  30 ++
 .../XSpectra/004_O/dipole2/weight.txt         |   1 +
 .../mp-10734/XSpectra/004_O/dipole2/xanes.in  |  30 ++
 .../XSpectra/004_O/dipole3/weight.txt         |   1 +
 .../mp-10734/XSpectra/004_O/dipole3/xanes.in  |  30 ++
 notebooks/test/mp-10734/XSpectra/004_O/es.in  | 142 +++++++
 .../XSpectra/008_O/dipole1/weight.txt         |   1 +
 .../mp-10734/XSpectra/008_O/dipole1/xanes.in  |  30 ++
 .../XSpectra/008_O/dipole2/weight.txt         |   1 +
 .../mp-10734/XSpectra/008_O/dipole2/xanes.in  |  30 ++
 .../XSpectra/008_O/dipole3/weight.txt         |   1 +
 .../mp-10734/XSpectra/008_O/dipole3/xanes.in  |  30 ++
 notebooks/test/mp-10734/XSpectra/008_O/es.in  | 142 +++++++
 notebooks/test/mp-10734/XSpectra/GS/gs.in     | 141 +++++++
 notebooks/test/mp-10734/multiplicity.json     |   5 +
 notebooks/test/mp-1215/FDMNES/Ti/Ti_in.txt    |  38 ++
 .../test/mp-1215/FEFF-XANES/000_Ti/ATOMS      | 345 ++++++++++++++++
 .../test/mp-1215/FEFF-XANES/000_Ti/HEADER     |  12 +
 .../test/mp-1215/FEFF-XANES/000_Ti/PARAMETERS |   9 +
 .../test/mp-1215/FEFF-XANES/000_Ti/POTENTIALS |   6 +
 .../test/mp-1215/FEFF-XANES/000_Ti/feff.inp   | 375 ++++++++++++++++++
 notebooks/test/mp-1215/POSCAR                 |  11 +
 .../mp-1215/XSpectra/002_O/dipole1/weight.txt |   1 +
 .../mp-1215/XSpectra/002_O/dipole1/xanes.in   |  30 ++
 .../mp-1215/XSpectra/002_O/dipole2/weight.txt |   1 +
 .../mp-1215/XSpectra/002_O/dipole2/xanes.in   |  30 ++
 .../mp-1215/XSpectra/002_O/dipole3/weight.txt |   1 +
 .../mp-1215/XSpectra/002_O/dipole3/xanes.in   |  30 ++
 notebooks/test/mp-1215/XSpectra/002_O/es.in   | 130 ++++++
 notebooks/test/mp-1215/XSpectra/GS/gs.in      | 129 ++++++
 notebooks/test/mp-1215/multiplicity.json      |   4 +
 notebooks/test/mp-1840/FDMNES/Ti/Ti_in.txt    |  59 +++
 notebooks/test/mp-1840/POSCAR                 |  32 ++
 .../mp-1840/XSpectra/008_O/dipole1/weight.txt |   1 +
 .../mp-1840/XSpectra/008_O/dipole1/xanes.in   |  30 ++
 .../mp-1840/XSpectra/008_O/dipole2/weight.txt |   1 +
 .../mp-1840/XSpectra/008_O/dipole2/xanes.in   |  30 ++
 .../mp-1840/XSpectra/008_O/dipole3/weight.txt |   1 +
 .../mp-1840/XSpectra/008_O/dipole3/xanes.in   |  30 ++
 notebooks/test/mp-1840/XSpectra/008_O/es.in   | 130 ++++++
 .../mp-1840/XSpectra/016_O/dipole1/weight.txt |   1 +
 .../mp-1840/XSpectra/016_O/dipole1/xanes.in   |  30 ++
 .../mp-1840/XSpectra/016_O/dipole2/weight.txt |   1 +
 .../mp-1840/XSpectra/016_O/dipole2/xanes.in   |  30 ++
 .../mp-1840/XSpectra/016_O/dipole3/weight.txt |   1 +
 .../mp-1840/XSpectra/016_O/dipole3/xanes.in   |  30 ++
 notebooks/test/mp-1840/XSpectra/016_O/es.in   | 130 ++++++
 notebooks/test/mp-1840/XSpectra/GS/gs.in      | 129 ++++++
 notebooks/test/mp-1840/multiplicity.json      |   5 +
 notebooks/test/mp-2657/FDMNES/Ti/Ti_in.txt    |  47 +++
 notebooks/test/mp-2657/POSCAR                 |  20 +
 .../mp-2657/XSpectra/004_O/dipole1/weight.txt |   1 +
 .../mp-2657/XSpectra/004_O/dipole1/xanes.in   |  30 ++
 .../mp-2657/XSpectra/004_O/dipole2/weight.txt |   1 +
 .../mp-2657/XSpectra/004_O/dipole2/xanes.in   |  30 ++
 .../mp-2657/XSpectra/004_O/dipole3/weight.txt |   1 +
 .../mp-2657/XSpectra/004_O/dipole3/xanes.in   |  30 ++
 notebooks/test/mp-2657/XSpectra/004_O/es.in   | 130 ++++++
 notebooks/test/mp-2657/XSpectra/GS/gs.in      | 129 ++++++
 notebooks/test/mp-2657/multiplicity.json      |   4 +
 notebooks/test/mp-2664/FDMNES/Ti/Ti_in.txt    |  37 ++
 notebooks/test/mp-2664/POSCAR                 |  10 +
 .../mp-2664/XSpectra/001_O/dipole1/weight.txt |   1 +
 .../mp-2664/XSpectra/001_O/dipole1/xanes.in   |  30 ++
 .../mp-2664/XSpectra/001_O/dipole2/weight.txt |   1 +
 .../mp-2664/XSpectra/001_O/dipole2/xanes.in   |  30 ++
 .../mp-2664/XSpectra/001_O/dipole3/weight.txt |   1 +
 .../mp-2664/XSpectra/001_O/dipole3/xanes.in   |  30 ++
 notebooks/test/mp-2664/XSpectra/001_O/es.in   |  88 ++++
 notebooks/test/mp-2664/XSpectra/GS/gs.in      |  87 ++++
 notebooks/test/mp-2664/multiplicity.json      |   4 +
 notebooks/test/mp-390/FDMNES/Ti/Ti_in.txt     |  41 ++
 notebooks/test/mp-390/POSCAR                  |  14 +
 .../mp-390/XSpectra/002_O/dipole1/weight.txt  |   1 +
 .../mp-390/XSpectra/002_O/dipole1/xanes.in    |  30 ++
 .../mp-390/XSpectra/002_O/dipole2/weight.txt  |   1 +
 .../mp-390/XSpectra/002_O/dipole2/xanes.in    |  30 ++
 .../mp-390/XSpectra/002_O/dipole3/weight.txt  |   1 +
 .../mp-390/XSpectra/002_O/dipole3/xanes.in    |  30 ++
 notebooks/test/mp-390/XSpectra/002_O/es.in    | 142 +++++++
 notebooks/test/mp-390/XSpectra/GS/gs.in       | 141 +++++++
 notebooks/test/mp-390/multiplicity.json       |   4 +
 notebooks/test/mp-430/FDMNES/Ti/Ti_in.txt     |  47 +++
 notebooks/test/mp-430/POSCAR                  |  20 +
 .../mp-430/XSpectra/004_O/dipole1/weight.txt  |   1 +
 .../mp-430/XSpectra/004_O/dipole1/xanes.in    |  30 ++
 .../mp-430/XSpectra/004_O/dipole2/weight.txt  |   1 +
 .../mp-430/XSpectra/004_O/dipole2/xanes.in    |  30 ++
 .../mp-430/XSpectra/004_O/dipole3/weight.txt  |   1 +
 .../mp-430/XSpectra/004_O/dipole3/xanes.in    |  30 ++
 notebooks/test/mp-430/XSpectra/004_O/es.in    | 130 ++++++
 .../mp-430/XSpectra/008_O/dipole1/weight.txt  |   1 +
 .../mp-430/XSpectra/008_O/dipole1/xanes.in    |  30 ++
 .../mp-430/XSpectra/008_O/dipole2/weight.txt  |   1 +
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 .../mp-430/XSpectra/008_O/dipole3/weight.txt  |   1 +
 .../mp-430/XSpectra/008_O/dipole3/xanes.in    |  30 ++
 notebooks/test/mp-430/XSpectra/008_O/es.in    | 130 ++++++
 notebooks/test/mp-430/XSpectra/GS/gs.in       | 129 ++++++
 notebooks/test/mp-430/multiplicity.json       |   5 +
 notebooks/test/mp-458/FDMNES/Ti/Ti_in.txt     |  45 +++
 notebooks/test/mp-458/POSCAR                  |  18 +
 .../mp-458/XSpectra/004_O/dipole1/weight.txt  |   1 +
 .../mp-458/XSpectra/004_O/dipole1/xanes.in    |  30 ++
 .../mp-458/XSpectra/004_O/dipole2/weight.txt  |   1 +
 .../mp-458/XSpectra/004_O/dipole2/xanes.in    |  30 ++
 .../mp-458/XSpectra/004_O/dipole3/weight.txt  |   1 +
 .../mp-458/XSpectra/004_O/dipole3/xanes.in    |  30 ++
 notebooks/test/mp-458/XSpectra/004_O/es.in    | 114 ++++++
 notebooks/test/mp-458/XSpectra/GS/gs.in       | 113 ++++++
 notebooks/test/mp-458/multiplicity.json       |   4 +
 notebooks/test/mp-754147/FDMNES/Ti/Ti_in.txt  |  55 +++
 notebooks/test/mp-754147/POSCAR               |  28 ++
 .../XSpectra/010_O/dipole1/weight.txt         |   1 +
 .../mp-754147/XSpectra/010_O/dipole1/xanes.in |  30 ++
 .../XSpectra/010_O/dipole2/weight.txt         |   1 +
 .../mp-754147/XSpectra/010_O/dipole2/xanes.in |  30 ++
 .../XSpectra/010_O/dipole3/weight.txt         |   1 +
 .../mp-754147/XSpectra/010_O/dipole3/xanes.in |  30 ++
 notebooks/test/mp-754147/XSpectra/010_O/es.in | 196 +++++++++
 .../XSpectra/011_O/dipole1/weight.txt         |   1 +
 .../mp-754147/XSpectra/011_O/dipole1/xanes.in |  30 ++
 .../XSpectra/011_O/dipole2/weight.txt         |   1 +
 .../mp-754147/XSpectra/011_O/dipole2/xanes.in |  30 ++
 .../XSpectra/011_O/dipole3/weight.txt         |   1 +
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 notebooks/test/mp-754147/XSpectra/011_O/es.in | 196 +++++++++
 .../XSpectra/012_O/dipole1/weight.txt         |   1 +
 .../mp-754147/XSpectra/012_O/dipole1/xanes.in |  30 ++
 .../XSpectra/012_O/dipole2/weight.txt         |   1 +
 .../mp-754147/XSpectra/012_O/dipole2/xanes.in |  30 ++
 .../XSpectra/012_O/dipole3/weight.txt         |   1 +
 .../mp-754147/XSpectra/012_O/dipole3/xanes.in |  30 ++
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 .../XSpectra/013_O/dipole1/weight.txt         |   1 +
 .../mp-754147/XSpectra/013_O/dipole1/xanes.in |  30 ++
 .../XSpectra/013_O/dipole2/weight.txt         |   1 +
 .../mp-754147/XSpectra/013_O/dipole2/xanes.in |  30 ++
 .../XSpectra/013_O/dipole3/weight.txt         |   1 +
 .../mp-754147/XSpectra/013_O/dipole3/xanes.in |  30 ++
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 .../XSpectra/014_O/dipole1/weight.txt         |   1 +
 .../mp-754147/XSpectra/014_O/dipole1/xanes.in |  30 ++
 .../XSpectra/014_O/dipole2/weight.txt         |   1 +
 .../mp-754147/XSpectra/014_O/dipole2/xanes.in |  30 ++
 .../XSpectra/014_O/dipole3/weight.txt         |   1 +
 .../mp-754147/XSpectra/014_O/dipole3/xanes.in |  30 ++
 notebooks/test/mp-754147/XSpectra/014_O/es.in | 196 +++++++++
 .../XSpectra/015_O/dipole1/weight.txt         |   1 +
 .../mp-754147/XSpectra/015_O/dipole1/xanes.in |  30 ++
 .../XSpectra/015_O/dipole2/weight.txt         |   1 +
 .../mp-754147/XSpectra/015_O/dipole2/xanes.in |  30 ++
 .../XSpectra/015_O/dipole3/weight.txt         |   1 +
 .../mp-754147/XSpectra/015_O/dipole3/xanes.in |  30 ++
 notebooks/test/mp-754147/XSpectra/015_O/es.in | 196 +++++++++
 .../XSpectra/016_O/dipole1/weight.txt         |   1 +
 .../mp-754147/XSpectra/016_O/dipole1/xanes.in |  30 ++
 .../XSpectra/016_O/dipole2/weight.txt         |   1 +
 .../mp-754147/XSpectra/016_O/dipole2/xanes.in |  30 ++
 .../XSpectra/016_O/dipole3/weight.txt         |   1 +
 .../mp-754147/XSpectra/016_O/dipole3/xanes.in |  30 ++
 notebooks/test/mp-754147/XSpectra/016_O/es.in | 196 +++++++++
 .../XSpectra/017_O/dipole1/weight.txt         |   1 +
 .../mp-754147/XSpectra/017_O/dipole1/xanes.in |  30 ++
 .../XSpectra/017_O/dipole2/weight.txt         |   1 +
 .../mp-754147/XSpectra/017_O/dipole2/xanes.in |  30 ++
 .../XSpectra/017_O/dipole3/weight.txt         |   1 +
 .../mp-754147/XSpectra/017_O/dipole3/xanes.in |  30 ++
 notebooks/test/mp-754147/XSpectra/017_O/es.in | 196 +++++++++
 .../XSpectra/018_O/dipole1/weight.txt         |   1 +
 .../mp-754147/XSpectra/018_O/dipole1/xanes.in |  30 ++
 .../XSpectra/018_O/dipole2/weight.txt         |   1 +
 .../mp-754147/XSpectra/018_O/dipole2/xanes.in |  30 ++
 .../XSpectra/018_O/dipole3/weight.txt         |   1 +
 .../mp-754147/XSpectra/018_O/dipole3/xanes.in |  30 ++
 notebooks/test/mp-754147/XSpectra/018_O/es.in | 196 +++++++++
 .../XSpectra/019_O/dipole1/weight.txt         |   1 +
 .../mp-754147/XSpectra/019_O/dipole1/xanes.in |  30 ++
 .../XSpectra/019_O/dipole2/weight.txt         |   1 +
 .../mp-754147/XSpectra/019_O/dipole2/xanes.in |  30 ++
 .../XSpectra/019_O/dipole3/weight.txt         |   1 +
 .../mp-754147/XSpectra/019_O/dipole3/xanes.in |  30 ++
 notebooks/test/mp-754147/XSpectra/019_O/es.in | 196 +++++++++
 notebooks/test/mp-754147/XSpectra/GS/gs.in    | 195 +++++++++
 notebooks/test/mp-754147/multiplicity.json    |  22 +
 notebooks/test/writer_metadata.json           |  45 +++
 191 files changed, 8000 insertions(+), 117 deletions(-)
 create mode 100644 notebooks/test/mp-10734/FDMNES/Ti/Ti_in.txt
 create mode 100644 notebooks/test/mp-10734/POSCAR
 create mode 100644 notebooks/test/mp-10734/XSpectra/004_O/dipole1/weight.txt
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 create mode 100644 notebooks/test/mp-2664/multiplicity.json
 create mode 100644 notebooks/test/mp-390/FDMNES/Ti/Ti_in.txt
 create mode 100644 notebooks/test/mp-390/POSCAR
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 create mode 100644 notebooks/test/mp-430/XSpectra/004_O/dipole3/xanes.in
 create mode 100644 notebooks/test/mp-430/XSpectra/004_O/es.in
 create mode 100644 notebooks/test/mp-430/XSpectra/008_O/dipole1/weight.txt
 create mode 100644 notebooks/test/mp-430/XSpectra/008_O/dipole1/xanes.in
 create mode 100644 notebooks/test/mp-430/XSpectra/008_O/dipole2/weight.txt
 create mode 100644 notebooks/test/mp-430/XSpectra/008_O/dipole2/xanes.in
 create mode 100644 notebooks/test/mp-430/XSpectra/008_O/dipole3/weight.txt
 create mode 100644 notebooks/test/mp-430/XSpectra/008_O/dipole3/xanes.in
 create mode 100644 notebooks/test/mp-430/XSpectra/008_O/es.in
 create mode 100644 notebooks/test/mp-430/XSpectra/GS/gs.in
 create mode 100644 notebooks/test/mp-430/multiplicity.json
 create mode 100644 notebooks/test/mp-458/FDMNES/Ti/Ti_in.txt
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 create mode 100644 notebooks/test/mp-458/XSpectra/004_O/dipole1/xanes.in
 create mode 100644 notebooks/test/mp-458/XSpectra/004_O/dipole2/weight.txt
 create mode 100644 notebooks/test/mp-458/XSpectra/004_O/dipole2/xanes.in
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 create mode 100644 notebooks/test/mp-754147/POSCAR
 create mode 100644 notebooks/test/mp-754147/XSpectra/010_O/dipole1/weight.txt
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 create mode 100644 notebooks/test/mp-754147/XSpectra/010_O/dipole3/weight.txt
 create mode 100644 notebooks/test/mp-754147/XSpectra/010_O/dipole3/xanes.in
 create mode 100644 notebooks/test/mp-754147/XSpectra/010_O/es.in
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 create mode 100644 notebooks/test/mp-754147/XSpectra/011_O/dipole1/xanes.in
 create mode 100644 notebooks/test/mp-754147/XSpectra/011_O/dipole2/weight.txt
 create mode 100644 notebooks/test/mp-754147/XSpectra/011_O/dipole2/xanes.in
 create mode 100644 notebooks/test/mp-754147/XSpectra/011_O/dipole3/weight.txt
 create mode 100644 notebooks/test/mp-754147/XSpectra/011_O/dipole3/xanes.in
 create mode 100644 notebooks/test/mp-754147/XSpectra/011_O/es.in
 create mode 100644 notebooks/test/mp-754147/XSpectra/012_O/dipole1/weight.txt
 create mode 100644 notebooks/test/mp-754147/XSpectra/012_O/dipole1/xanes.in
 create mode 100644 notebooks/test/mp-754147/XSpectra/012_O/dipole2/weight.txt
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 create mode 100644 notebooks/test/mp-754147/XSpectra/012_O/dipole3/weight.txt
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 create mode 100644 notebooks/test/mp-754147/XSpectra/012_O/es.in
 create mode 100644 notebooks/test/mp-754147/XSpectra/013_O/dipole1/weight.txt
 create mode 100644 notebooks/test/mp-754147/XSpectra/013_O/dipole1/xanes.in
 create mode 100644 notebooks/test/mp-754147/XSpectra/013_O/dipole2/weight.txt
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 create mode 100644 notebooks/test/mp-754147/XSpectra/013_O/dipole3/weight.txt
 create mode 100644 notebooks/test/mp-754147/XSpectra/013_O/dipole3/xanes.in
 create mode 100644 notebooks/test/mp-754147/XSpectra/013_O/es.in
 create mode 100644 notebooks/test/mp-754147/XSpectra/014_O/dipole1/weight.txt
 create mode 100644 notebooks/test/mp-754147/XSpectra/014_O/dipole1/xanes.in
 create mode 100644 notebooks/test/mp-754147/XSpectra/014_O/dipole2/weight.txt
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 create mode 100644 notebooks/test/mp-754147/XSpectra/014_O/dipole3/weight.txt
 create mode 100644 notebooks/test/mp-754147/XSpectra/014_O/dipole3/xanes.in
 create mode 100644 notebooks/test/mp-754147/XSpectra/014_O/es.in
 create mode 100644 notebooks/test/mp-754147/XSpectra/015_O/dipole1/weight.txt
 create mode 100644 notebooks/test/mp-754147/XSpectra/015_O/dipole1/xanes.in
 create mode 100644 notebooks/test/mp-754147/XSpectra/015_O/dipole2/weight.txt
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 create mode 100644 notebooks/test/mp-754147/XSpectra/016_O/dipole2/weight.txt
 create mode 100644 notebooks/test/mp-754147/XSpectra/016_O/dipole2/xanes.in
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 create mode 100644 notebooks/test/mp-754147/XSpectra/019_O/dipole1/xanes.in
 create mode 100644 notebooks/test/mp-754147/XSpectra/019_O/dipole2/weight.txt
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 create mode 100644 notebooks/test/mp-754147/XSpectra/019_O/dipole3/xanes.in
 create mode 100644 notebooks/test/mp-754147/XSpectra/019_O/es.in
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diff --git a/notebooks/00_basic_usage.ipynb b/notebooks/00_basic_usage.ipynb
index 62a8ce42..5edf470d 100644
--- a/notebooks/00_basic_usage.ipynb
+++ b/notebooks/00_basic_usage.ipynb
@@ -24,7 +24,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 1,
+   "execution_count": null,
    "id": "9416782a-4770-4ee0-a0cf-4c6ae0001507",
    "metadata": {},
    "outputs": [],
@@ -36,7 +36,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 2,
+   "execution_count": null,
    "id": "a9b675d5-c911-4093-8a60-1bfb4fc7df40",
    "metadata": {},
    "outputs": [],
@@ -112,22 +112,10 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 45,
+   "execution_count": null,
    "id": "d7873a8e-8953-497a-91b6-741a3f80d3f9",
    "metadata": {},
-   "outputs": [
-    {
-     "ename": "NameError",
-     "evalue": "name '_YOUR_API_KEY_' is not defined",
-     "output_type": "error",
-     "traceback": [
-      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
-      "\u001b[0;31mNameError\u001b[0m                                 Traceback (most recent call last)",
-      "Cell \u001b[0;32mIn[45], line 1\u001b[0m\n\u001b[0;32m----> 1\u001b[0m api_key\u001b[38;5;241m=\u001b[39m\u001b[43m_YOUR_API_KEY_\u001b[49m\n",
-      "\u001b[0;31mNameError\u001b[0m: name '_YOUR_API_KEY_' is not defined"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "api_key=_YOUR_API_KEY_"
    ]
@@ -198,32 +186,10 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 25,
+   "execution_count": null,
    "id": "9a7146f6-5460-4e20-addd-17ad641ed54e",
    "metadata": {},
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "Searching Materials Project with default method\n"
-     ]
-    },
-    {
-     "data": {
-      "application/vnd.jupyter.widget-view+json": {
-       "model_id": "a1cf5fb469514a3bb0e2d9b2ecde8245",
-       "version_major": 2,
-       "version_minor": 0
-      },
-      "text/plain": [
-       "Retrieving MaterialsDoc documents:   0%|          | 0/10 [00:00<?, ?it/s]"
-      ]
-     },
-     "metadata": {},
-     "output_type": "display_data"
-    }
-   ],
+   "outputs": [],
    "source": [
     "database = Database.from_materials_project(api_key=api_key, material_ids=[\n",
     "    \"mp-390\",\n",
@@ -276,7 +242,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 36,
+   "execution_count": null,
    "id": "829dfa9c-b51c-44e2-b8d1-46c7ef87e06f",
    "metadata": {},
    "outputs": [],
@@ -284,28 +250,6 @@
     "from lightshow import FEFFParameters, VASPParameters, OCEANParameters, EXCITINGParameters, XSpectraParameters, FDMNESParameters"
    ]
   },
-  {
-   "cell_type": "code",
-   "execution_count": 44,
-   "id": "414bbb51-a527-4274-8977-80a083fce327",
-   "metadata": {},
-   "outputs": [
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "  0%|                                                     | 0/9 [00:00<?, ?it/s]/Users/hjia/Downloads/Lightshow/notebooks/../lightshow/parameters/fdmnes.py:170: UserWarning: Spin-orbit has been turned on for K-edge calculation for accuracy. The simulation is typically 4 to 8 times longer and need 2 times more memory space. To turn it off, set 'Nonrelat' = True. \n",
-      "  \"Spin-orbit has been turned on for K-edge calculation \"\n",
-      "100%|███████████████████████████████████████████| 9/9 [00:00<00:00, 2006.20it/s]\n",
-      "100%|███████████████████████████████████████████| 9/9 [00:00<00:00, 2310.63it/s]\n",
-      "100%|███████████████████████████████████████████| 9/9 [00:00<00:00, 7880.74it/s]\n"
-     ]
-    }
-   ],
-   "source": [
-    "database.write(\"test\", options=[fdmnes_params], absorbing_atoms=[\"Ti\", \"O\"])"
-   ]
-  },
   {
    "cell_type": "markdown",
    "id": "53293c2c",
@@ -537,7 +481,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 10,
+   "execution_count": null,
    "id": "61f753aa-7833-4880-a337-a9aa467fcc20",
    "metadata": {},
    "outputs": [],
@@ -674,9 +618,7 @@
   {
    "cell_type": "markdown",
    "id": "041e4c12",
-   "metadata": {
-    "jp-MarkdownHeadingCollapsed": true
-   },
+   "metadata": {},
    "source": [
     "### XSPECTRA Parameters"
    ]
@@ -763,7 +705,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 19,
+   "execution_count": null,
    "id": "81d24ca8-72f8-4cc7-9a98-ed6595769532",
    "metadata": {},
    "outputs": [],
@@ -783,7 +725,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 20,
+   "execution_count": null,
    "id": "832b6703-68b0-40d7-a0e4-f0e00b6e3a48",
    "metadata": {},
    "outputs": [],
@@ -793,21 +735,10 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 21,
+   "execution_count": null,
    "id": "daad5552-13f8-4d60-94f3-1ccb438855ba",
    "metadata": {},
-   "outputs": [
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "/Users/hjia/Downloads/Lightshow/notebooks/../lightshow/parameters/xspectra.py:161: UserWarning: chpsp_directory not provided, and XS_CHPSP_DIRECTORY not in the current environment variables. core-hole pseudo potential files will not be written.\n",
-      "  warn(\n",
-      "/Users/hjia/Downloads/Lightshow/notebooks/../lightshow/parameters/xspectra.py:177: UserWarning: psp_directory not provided XS_PSP_DIRECTORY not in the current environment variables OR psp_cutoff_table not provided. neutral pseudo potential files will not be written.\n",
-      "  warn(\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "xspectra_params = XSpectraParameters(\n",
     "    cards=mycards,\n",
@@ -818,20 +749,10 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 22,
+   "execution_count": null,
    "id": "af7b7b86-d078-4f33-91ca-31358f245c21",
    "metadata": {},
-   "outputs": [
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "100%|█████████████████████████████████████████████| 9/9 [00:00<00:00, 46.43it/s]\n",
-      "100%|███████████████████████████████████████████| 9/9 [00:00<00:00, 1922.23it/s]\n",
-      "100%|███████████████████████████████████████████| 9/9 [00:00<00:00, 5956.88it/s]\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "database.write(\"test\", options=[xspectra_params], absorbing_atoms=[\"O\"])"
    ]
@@ -855,7 +776,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 43,
+   "execution_count": null,
    "id": "e48ba71c-55b1-4738-8d9d-d563f5205501",
    "metadata": {},
    "outputs": [],
@@ -1027,7 +948,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.12.4"
+   "version": "3.10.16"
   },
   "toc-autonumbering": true
  },
diff --git a/notebooks/compare_spectra.ipynb b/notebooks/compare_spectra.ipynb
index efd33d94..af1be6d7 100644
--- a/notebooks/compare_spectra.ipynb
+++ b/notebooks/compare_spectra.ipynb
@@ -12,18 +12,6 @@
     "%config Completer.use_jedi = False"
    ]
   },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "id": "6084bd34-6e2c-49f4-bd2b-544906a3ee28",
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "import numpy as np \n",
-    "import sys\n",
-    "import matplotlib.pyplot as plt"
-   ]
-  },
   {
    "cell_type": "code",
    "execution_count": null,
@@ -54,6 +42,7 @@
     "spectrum_exciting = np.loadtxt('./spectra_files/anatase_exciting.txt')\n",
     "spectrum_ocean = np.loadtxt('./spectra_files/anatase_ocean.txt')\n",
     "spectrum_FEFF = np.loadtxt('./spectra_files/anatase_theory_FEFF.txt')\n",
+    "spectrum_fdmnes = np.loadtxt('./spectra_files/anatase_fdmnes.txt')\n",
     "spectrum_exp = np.loadtxt('./spectra_files/anatase_exp.txt')"
    ]
   },
@@ -128,7 +117,9 @@
    "cell_type": "code",
    "execution_count": null,
    "id": "ae3e19a7-d3c3-4c98-8997-b3ccfedef9b7",
-   "metadata": {},
+   "metadata": {
+    "scrolled": true
+   },
    "outputs": [],
    "source": [
     "plt.plot(spectrum_exciting[:,0], spectrum_exciting[:,1]/max(spectrum_exciting[:,1]), label='exciting')\n",
@@ -138,7 +129,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "e85c48a1-41ab-427e-a88b-bd24b09561e7",
+   "id": "ef56aa98-f84f-43ad-95ac-5653c05f7edd",
    "metadata": {},
    "source": [
     "#### exciting vs. experiment"
@@ -147,7 +138,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "e1dcc588-2b15-4923-9475-22d331575365",
+   "id": "33c3768a",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -160,7 +151,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "8bc5897f-d2a2-4bac-856c-05eee2d293ae",
+   "id": "40087521",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -169,20 +160,45 @@
     "plt.legend()"
    ]
   },
+  {
+   "cell_type": "markdown",
+   "id": "e85c48a1-41ab-427e-a88b-bd24b09561e7",
+   "metadata": {},
+   "source": [
+    "#### fdmnes vs. experiment"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "e1dcc588-2b15-4923-9475-22d331575365",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "%%time\n",
+    "pearson, spearman, coss_corr, shift = compare_utils.compare_between_spectra(spectrum_fdmnes, spectrum_exp, erange=35, accuracy=0.01)\n",
+    "print(\"Correlation coefficients: pearson=%f, spearman=%f, cossine=%f. Shift=%f\"%(pearson, spearman, coss_corr, shift))\n",
+    "print(\"log10(1-spearman)=%f\"%(np.log10(1-spearman)))"
+   ]
+  },
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "0f3623a0-0859-468d-9774-29aed59e375c",
+   "id": "8bc5897f-d2a2-4bac-856c-05eee2d293ae",
    "metadata": {},
    "outputs": [],
-   "source": []
+   "source": [
+    "plt.plot(spectrum_fdmnes[:,0], spectrum_fdmnes[:,1]/max(spectrum_fdmnes[:,1]), label='exciting')\n",
+    "plt.plot(spectrum_exp[:,0]+shift, spectrum_exp[:,1]/max(spectrum_exp[:,1]), label='experiment', marker='.', markersize=3)\n",
+    "plt.legend()"
+   ]
   }
  ],
  "metadata": {
   "kernelspec": {
-   "display_name": "kernel_chuntian",
+   "display_name": "Python 3 (ipykernel)",
    "language": "python",
-   "name": "kernel_chuntian"
+   "name": "python3"
   },
   "language_info": {
    "codemirror_mode": {
@@ -194,7 +210,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.8.5"
+   "version": "3.10.16"
   }
  },
  "nbformat": 4,
diff --git a/notebooks/test/mp-10734/FDMNES/Ti/Ti_in.txt b/notebooks/test/mp-10734/FDMNES/Ti/Ti_in.txt
new file mode 100644
index 00000000..999b478c
--- /dev/null
+++ b/notebooks/test/mp-10734/FDMNES/Ti/Ti_in.txt
@@ -0,0 +1,44 @@
+Filout
+  Ti
+
+Range
+  -5. 0.2 60.
+
+Radius
+  5.0
+
+Energpho
+
+Memory_save
+
+Quadrupole
+
+Spinorbit
+
+SCF
+
+Full_atom
+
+Perdew
+
+Crystal 
+4.1506 5.1155 5.1155 80.5 66.1 66.1
+  22 0.6087 0.1748 0.6078
+  22 0.2165 0.3922 0.1748
+  22 0.7835 0.6078 0.8252
+  22 0.3913 0.8252 0.3922
+  8 0.9089 0.7804 0.4019
+  8 0.3107 0.5981 0.7804
+  8 0.6893 0.4019 0.2196
+  8 0.0911 0.2196 0.5981
+  8 0.5000 0.0000 0.0000
+
+Z_Absorber
+  22
+
+Edge 
+  K
+
+Convolution 
+
+End
\ No newline at end of file
diff --git a/notebooks/test/mp-10734/POSCAR b/notebooks/test/mp-10734/POSCAR
new file mode 100644
index 00000000..7750efc6
--- /dev/null
+++ b/notebooks/test/mp-10734/POSCAR
@@ -0,0 +1,17 @@
+Ti4 O5
+1.0
+   3.7947103699999989    0.0000000000000000    1.6814911500000000
+   1.8973678999999990    4.6756273200000003    0.8407173300000000
+   0.0031512400000000    0.0000310000000000    5.1154953799999996
+Ti O
+4 5
+direct
+   0.6086985200000000    0.1747529700000000    0.6078479999999991 Ti
+   0.2165485200000000    0.3921520000000000    0.1747529700000000 Ti
+   0.7834514800000000    0.6078479999999991    0.8252470300000000 Ti
+   0.3913014800000000    0.8252470300000000    0.3921520000000000 Ti
+   0.9088711400000000    0.7803782200000000    0.4018774900000000 O
+   0.3107496300000000    0.5981225100000001    0.7803782200000000 O
+   0.6892503700000000    0.4018774900000000    0.2196217800000000 O
+   0.0911288600000000    0.2196217800000000    0.5981225100000001 O
+   0.5000000000000000    0.0000000000000000    0.0000000000000000 O
diff --git a/notebooks/test/mp-10734/XSpectra/004_O/dipole1/weight.txt b/notebooks/test/mp-10734/XSpectra/004_O/dipole1/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-10734/XSpectra/004_O/dipole1/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-10734/XSpectra/004_O/dipole1/xanes.in b/notebooks/test/mp-10734/XSpectra/004_O/dipole1/xanes.in
new file mode 100644
index 00000000..4f1fbebf
--- /dev/null
+++ b/notebooks/test/mp-10734/XSpectra/004_O/dipole1/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 2
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 1
+    xepsilon(2) = 0
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 3 0 0 0
diff --git a/notebooks/test/mp-10734/XSpectra/004_O/dipole2/weight.txt b/notebooks/test/mp-10734/XSpectra/004_O/dipole2/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-10734/XSpectra/004_O/dipole2/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-10734/XSpectra/004_O/dipole2/xanes.in b/notebooks/test/mp-10734/XSpectra/004_O/dipole2/xanes.in
new file mode 100644
index 00000000..31930714
--- /dev/null
+++ b/notebooks/test/mp-10734/XSpectra/004_O/dipole2/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 2
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 1
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 3 0 0 0
diff --git a/notebooks/test/mp-10734/XSpectra/004_O/dipole3/weight.txt b/notebooks/test/mp-10734/XSpectra/004_O/dipole3/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-10734/XSpectra/004_O/dipole3/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-10734/XSpectra/004_O/dipole3/xanes.in b/notebooks/test/mp-10734/XSpectra/004_O/dipole3/xanes.in
new file mode 100644
index 00000000..8d279603
--- /dev/null
+++ b/notebooks/test/mp-10734/XSpectra/004_O/dipole3/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 2
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 0
+    xepsilon(3) = 1
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 3 0 0 0
diff --git a/notebooks/test/mp-10734/XSpectra/004_O/es.in b/notebooks/test/mp-10734/XSpectra/004_O/es.in
new file mode 100644
index 00000000..ea5ac726
--- /dev/null
+++ b/notebooks/test/mp-10734/XSpectra/004_O/es.in
@@ -0,0 +1,142 @@
+&CONTROL
+  pseudo_dir = '../',
+  restart_mode = 'from_scratch',
+/
+&SYSTEM
+  degauss = 0.002,
+  ecutrho = 320,
+  ecutwfc = 40,
+  nspin = 1,
+  occupations = 'smearing',
+  smearing = 'gauss',
+  ibrav = 0,
+  nat = 108,
+  ntyp = 3,
+/
+&ELECTRONS
+  conv_thr = 1.08d-08,
+  mixing_beta = 0.4,
+/
+&IONS
+/
+&CELL
+/
+ATOMIC_SPECIES
+  O  15.9994 O.upf
+  O+  15.9994 O.fch.upf
+  Ti  47.8670 Ti.upf
+ATOMIC_POSITIONS crystal
+  Ti 0.202900 0.087376 0.303924
+  Ti 0.072183 0.196076 0.087376
+  Ti 0.261150 0.303924 0.412624
+  Ti 0.130434 0.412624 0.196076
+  Ti 0.202900 0.087376 0.803924
+  Ti 0.072183 0.196076 0.587376
+  Ti 0.261150 0.303924 0.912624
+  Ti 0.130434 0.412624 0.696076
+  Ti 0.202900 0.587376 0.303924
+  Ti 0.072183 0.696076 0.087376
+  Ti 0.261150 0.803924 0.412624
+  Ti 0.130434 0.912624 0.196076
+  Ti 0.202900 0.587376 0.803924
+  Ti 0.072183 0.696076 0.587376
+  Ti 0.261150 0.803924 0.912624
+  Ti 0.130434 0.912624 0.696076
+  Ti 0.536233 0.087376 0.303924
+  Ti 0.405516 0.196076 0.087376
+  Ti 0.594484 0.303924 0.412624
+  Ti 0.463767 0.412624 0.196076
+  Ti 0.536233 0.087376 0.803924
+  Ti 0.405516 0.196076 0.587376
+  Ti 0.594484 0.303924 0.912624
+  Ti 0.463767 0.412624 0.696076
+  Ti 0.536233 0.587376 0.303924
+  Ti 0.405516 0.696076 0.087376
+  Ti 0.594484 0.803924 0.412624
+  Ti 0.463767 0.912624 0.196076
+  Ti 0.536233 0.587376 0.803924
+  Ti 0.405516 0.696076 0.587376
+  Ti 0.594484 0.803924 0.912624
+  Ti 0.463767 0.912624 0.696076
+  Ti 0.869566 0.087376 0.303924
+  Ti 0.738850 0.196076 0.087376
+  Ti 0.927817 0.303924 0.412624
+  Ti 0.797100 0.412624 0.196076
+  Ti 0.869566 0.087376 0.803924
+  Ti 0.738850 0.196076 0.587376
+  Ti 0.927817 0.303924 0.912624
+  Ti 0.797100 0.412624 0.696076
+  Ti 0.869566 0.587376 0.303924
+  Ti 0.738850 0.696076 0.087376
+  Ti 0.927817 0.803924 0.412624
+  Ti 0.797100 0.912624 0.196076
+  Ti 0.869566 0.587376 0.803924
+  Ti 0.738850 0.696076 0.587376
+  Ti 0.927817 0.803924 0.912624
+  Ti 0.797100 0.912624 0.696076
+  O+ 0.302957 0.390189 0.200939
+  O 0.103583 0.299061 0.390189
+  O 0.229750 0.200939 0.109811
+  O 0.030376 0.109811 0.299061
+  O 0.166667 -0.000000 0.000000
+  O 0.302957 0.390189 0.700939
+  O 0.103583 0.299061 0.890189
+  O 0.229750 0.200939 0.609811
+  O 0.030376 0.109811 0.799061
+  O 0.166667 -0.000000 0.500000
+  O 0.302957 0.890189 0.200939
+  O 0.103583 0.799061 0.390189
+  O 0.229750 0.700939 0.109811
+  O 0.030376 0.609811 0.299061
+  O 0.166667 0.500000 0.000000
+  O 0.302957 0.890189 0.700939
+  O 0.103583 0.799061 0.890189
+  O 0.229750 0.700939 0.609811
+  O 0.030376 0.609811 0.799061
+  O 0.166667 0.500000 0.500000
+  O 0.636290 0.390189 0.200939
+  O 0.436917 0.299061 0.390189
+  O 0.563083 0.200939 0.109811
+  O 0.363710 0.109811 0.299061
+  O 0.500000 -0.000000 -0.000000
+  O 0.636290 0.390189 0.700939
+  O 0.436917 0.299061 0.890189
+  O 0.563083 0.200939 0.609811
+  O 0.363710 0.109811 0.799061
+  O 0.500000 -0.000000 0.500000
+  O 0.636290 0.890189 0.200939
+  O 0.436917 0.799061 0.390189
+  O 0.563083 0.700939 0.109811
+  O 0.363710 0.609811 0.299061
+  O 0.500000 0.500000 0.000000
+  O 0.636290 0.890189 0.700939
+  O 0.436917 0.799061 0.890189
+  O 0.563083 0.700939 0.609811
+  O 0.363710 0.609811 0.799061
+  O 0.500000 0.500000 0.500000
+  O 0.969624 0.390189 0.200939
+  O 0.770250 0.299061 0.390189
+  O 0.896417 0.200939 0.109811
+  O 0.697043 0.109811 0.299061
+  O 0.833333 -0.000000 0.000000
+  O 0.969624 0.390189 0.700939
+  O 0.770250 0.299061 0.890189
+  O 0.896417 0.200939 0.609811
+  O 0.697043 0.109811 0.799061
+  O 0.833333 0.000000 0.500000
+  O 0.969624 0.890189 0.200939
+  O 0.770250 0.799061 0.390189
+  O 0.896417 0.700939 0.109811
+  O 0.697043 0.609811 0.299061
+  O 0.833333 0.500000 0.000000
+  O 0.969624 0.890189 0.700939
+  O 0.770250 0.799061 0.890189
+  O 0.896417 0.700939 0.609811
+  O 0.697043 0.609811 0.799061
+  O 0.833333 0.500000 0.500000
+K_POINTS automatic
+  1 1 1 0 0 0
+CELL_PARAMETERS angstrom
+  11.384131 0.000000 5.044473
+  3.794736 9.351255 1.681435
+  0.006302 0.000062 10.230991
\ No newline at end of file
diff --git a/notebooks/test/mp-10734/XSpectra/008_O/dipole1/weight.txt b/notebooks/test/mp-10734/XSpectra/008_O/dipole1/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-10734/XSpectra/008_O/dipole1/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-10734/XSpectra/008_O/dipole1/xanes.in b/notebooks/test/mp-10734/XSpectra/008_O/dipole1/xanes.in
new file mode 100644
index 00000000..4f1fbebf
--- /dev/null
+++ b/notebooks/test/mp-10734/XSpectra/008_O/dipole1/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 2
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 1
+    xepsilon(2) = 0
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 3 0 0 0
diff --git a/notebooks/test/mp-10734/XSpectra/008_O/dipole2/weight.txt b/notebooks/test/mp-10734/XSpectra/008_O/dipole2/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-10734/XSpectra/008_O/dipole2/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-10734/XSpectra/008_O/dipole2/xanes.in b/notebooks/test/mp-10734/XSpectra/008_O/dipole2/xanes.in
new file mode 100644
index 00000000..31930714
--- /dev/null
+++ b/notebooks/test/mp-10734/XSpectra/008_O/dipole2/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 2
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 1
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 3 0 0 0
diff --git a/notebooks/test/mp-10734/XSpectra/008_O/dipole3/weight.txt b/notebooks/test/mp-10734/XSpectra/008_O/dipole3/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-10734/XSpectra/008_O/dipole3/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-10734/XSpectra/008_O/dipole3/xanes.in b/notebooks/test/mp-10734/XSpectra/008_O/dipole3/xanes.in
new file mode 100644
index 00000000..8d279603
--- /dev/null
+++ b/notebooks/test/mp-10734/XSpectra/008_O/dipole3/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 2
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 0
+    xepsilon(3) = 1
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 3 0 0 0
diff --git a/notebooks/test/mp-10734/XSpectra/008_O/es.in b/notebooks/test/mp-10734/XSpectra/008_O/es.in
new file mode 100644
index 00000000..d1c82385
--- /dev/null
+++ b/notebooks/test/mp-10734/XSpectra/008_O/es.in
@@ -0,0 +1,142 @@
+&CONTROL
+  pseudo_dir = '../',
+  restart_mode = 'from_scratch',
+/
+&SYSTEM
+  degauss = 0.002,
+  ecutrho = 320,
+  ecutwfc = 40,
+  nspin = 1,
+  occupations = 'smearing',
+  smearing = 'gauss',
+  ibrav = 0,
+  nat = 108,
+  ntyp = 3,
+/
+&ELECTRONS
+  conv_thr = 1.08d-08,
+  mixing_beta = 0.4,
+/
+&IONS
+/
+&CELL
+/
+ATOMIC_SPECIES
+  O  15.9994 O.upf
+  O+  15.9994 O.fch.upf
+  Ti  47.8670 Ti.upf
+ATOMIC_POSITIONS crystal
+  Ti 0.202900 0.087376 0.303924
+  Ti 0.072183 0.196076 0.087376
+  Ti 0.261150 0.303924 0.412624
+  Ti 0.130434 0.412624 0.196076
+  Ti 0.202900 0.087376 0.803924
+  Ti 0.072183 0.196076 0.587376
+  Ti 0.261150 0.303924 0.912624
+  Ti 0.130434 0.412624 0.696076
+  Ti 0.202900 0.587376 0.303924
+  Ti 0.072183 0.696076 0.087376
+  Ti 0.261150 0.803924 0.412624
+  Ti 0.130434 0.912624 0.196076
+  Ti 0.202900 0.587376 0.803924
+  Ti 0.072183 0.696076 0.587376
+  Ti 0.261150 0.803924 0.912624
+  Ti 0.130434 0.912624 0.696076
+  Ti 0.536233 0.087376 0.303924
+  Ti 0.405516 0.196076 0.087376
+  Ti 0.594484 0.303924 0.412624
+  Ti 0.463767 0.412624 0.196076
+  Ti 0.536233 0.087376 0.803924
+  Ti 0.405516 0.196076 0.587376
+  Ti 0.594484 0.303924 0.912624
+  Ti 0.463767 0.412624 0.696076
+  Ti 0.536233 0.587376 0.303924
+  Ti 0.405516 0.696076 0.087376
+  Ti 0.594484 0.803924 0.412624
+  Ti 0.463767 0.912624 0.196076
+  Ti 0.536233 0.587376 0.803924
+  Ti 0.405516 0.696076 0.587376
+  Ti 0.594484 0.803924 0.912624
+  Ti 0.463767 0.912624 0.696076
+  Ti 0.869566 0.087376 0.303924
+  Ti 0.738850 0.196076 0.087376
+  Ti 0.927817 0.303924 0.412624
+  Ti 0.797100 0.412624 0.196076
+  Ti 0.869566 0.087376 0.803924
+  Ti 0.738850 0.196076 0.587376
+  Ti 0.927817 0.303924 0.912624
+  Ti 0.797100 0.412624 0.696076
+  Ti 0.869566 0.587376 0.303924
+  Ti 0.738850 0.696076 0.087376
+  Ti 0.927817 0.803924 0.412624
+  Ti 0.797100 0.912624 0.196076
+  Ti 0.869566 0.587376 0.803924
+  Ti 0.738850 0.696076 0.587376
+  Ti 0.927817 0.803924 0.912624
+  Ti 0.797100 0.912624 0.696076
+  O 0.302957 0.390189 0.200939
+  O 0.103583 0.299061 0.390189
+  O 0.229750 0.200939 0.109811
+  O 0.030376 0.109811 0.299061
+  O+ 0.166667 -0.000000 0.000000
+  O 0.302957 0.390189 0.700939
+  O 0.103583 0.299061 0.890189
+  O 0.229750 0.200939 0.609811
+  O 0.030376 0.109811 0.799061
+  O 0.166667 -0.000000 0.500000
+  O 0.302957 0.890189 0.200939
+  O 0.103583 0.799061 0.390189
+  O 0.229750 0.700939 0.109811
+  O 0.030376 0.609811 0.299061
+  O 0.166667 0.500000 0.000000
+  O 0.302957 0.890189 0.700939
+  O 0.103583 0.799061 0.890189
+  O 0.229750 0.700939 0.609811
+  O 0.030376 0.609811 0.799061
+  O 0.166667 0.500000 0.500000
+  O 0.636290 0.390189 0.200939
+  O 0.436917 0.299061 0.390189
+  O 0.563083 0.200939 0.109811
+  O 0.363710 0.109811 0.299061
+  O 0.500000 -0.000000 -0.000000
+  O 0.636290 0.390189 0.700939
+  O 0.436917 0.299061 0.890189
+  O 0.563083 0.200939 0.609811
+  O 0.363710 0.109811 0.799061
+  O 0.500000 -0.000000 0.500000
+  O 0.636290 0.890189 0.200939
+  O 0.436917 0.799061 0.390189
+  O 0.563083 0.700939 0.109811
+  O 0.363710 0.609811 0.299061
+  O 0.500000 0.500000 0.000000
+  O 0.636290 0.890189 0.700939
+  O 0.436917 0.799061 0.890189
+  O 0.563083 0.700939 0.609811
+  O 0.363710 0.609811 0.799061
+  O 0.500000 0.500000 0.500000
+  O 0.969624 0.390189 0.200939
+  O 0.770250 0.299061 0.390189
+  O 0.896417 0.200939 0.109811
+  O 0.697043 0.109811 0.299061
+  O 0.833333 -0.000000 0.000000
+  O 0.969624 0.390189 0.700939
+  O 0.770250 0.299061 0.890189
+  O 0.896417 0.200939 0.609811
+  O 0.697043 0.109811 0.799061
+  O 0.833333 0.000000 0.500000
+  O 0.969624 0.890189 0.200939
+  O 0.770250 0.799061 0.390189
+  O 0.896417 0.700939 0.109811
+  O 0.697043 0.609811 0.299061
+  O 0.833333 0.500000 0.000000
+  O 0.969624 0.890189 0.700939
+  O 0.770250 0.799061 0.890189
+  O 0.896417 0.700939 0.609811
+  O 0.697043 0.609811 0.799061
+  O 0.833333 0.500000 0.500000
+K_POINTS automatic
+  1 1 1 0 0 0
+CELL_PARAMETERS angstrom
+  11.384131 0.000000 5.044473
+  3.794736 9.351255 1.681435
+  0.006302 0.000062 10.230991
\ No newline at end of file
diff --git a/notebooks/test/mp-10734/XSpectra/GS/gs.in b/notebooks/test/mp-10734/XSpectra/GS/gs.in
new file mode 100644
index 00000000..6a108e32
--- /dev/null
+++ b/notebooks/test/mp-10734/XSpectra/GS/gs.in
@@ -0,0 +1,141 @@
+&CONTROL
+  pseudo_dir = '../',
+  restart_mode = 'from_scratch',
+/
+&SYSTEM
+  degauss = 0.002,
+  ecutrho = 320,
+  ecutwfc = 40,
+  nspin = 1,
+  occupations = 'smearing',
+  smearing = 'gauss',
+  ibrav = 0,
+  nat = 108,
+  ntyp = 2,
+/
+&ELECTRONS
+  conv_thr = 1.08d-08,
+  mixing_beta = 0.4,
+/
+&IONS
+/
+&CELL
+/
+ATOMIC_SPECIES
+  O  15.9994 O.upf
+  Ti  47.8670 Ti.upf
+ATOMIC_POSITIONS crystal
+  Ti 0.202900 0.087376 0.303924
+  Ti 0.072183 0.196076 0.087376
+  Ti 0.261150 0.303924 0.412624
+  Ti 0.130434 0.412624 0.196076
+  Ti 0.202900 0.087376 0.803924
+  Ti 0.072183 0.196076 0.587376
+  Ti 0.261150 0.303924 0.912624
+  Ti 0.130434 0.412624 0.696076
+  Ti 0.202900 0.587376 0.303924
+  Ti 0.072183 0.696076 0.087376
+  Ti 0.261150 0.803924 0.412624
+  Ti 0.130434 0.912624 0.196076
+  Ti 0.202900 0.587376 0.803924
+  Ti 0.072183 0.696076 0.587376
+  Ti 0.261150 0.803924 0.912624
+  Ti 0.130434 0.912624 0.696076
+  Ti 0.536233 0.087376 0.303924
+  Ti 0.405516 0.196076 0.087376
+  Ti 0.594484 0.303924 0.412624
+  Ti 0.463767 0.412624 0.196076
+  Ti 0.536233 0.087376 0.803924
+  Ti 0.405516 0.196076 0.587376
+  Ti 0.594484 0.303924 0.912624
+  Ti 0.463767 0.412624 0.696076
+  Ti 0.536233 0.587376 0.303924
+  Ti 0.405516 0.696076 0.087376
+  Ti 0.594484 0.803924 0.412624
+  Ti 0.463767 0.912624 0.196076
+  Ti 0.536233 0.587376 0.803924
+  Ti 0.405516 0.696076 0.587376
+  Ti 0.594484 0.803924 0.912624
+  Ti 0.463767 0.912624 0.696076
+  Ti 0.869566 0.087376 0.303924
+  Ti 0.738850 0.196076 0.087376
+  Ti 0.927817 0.303924 0.412624
+  Ti 0.797100 0.412624 0.196076
+  Ti 0.869566 0.087376 0.803924
+  Ti 0.738850 0.196076 0.587376
+  Ti 0.927817 0.303924 0.912624
+  Ti 0.797100 0.412624 0.696076
+  Ti 0.869566 0.587376 0.303924
+  Ti 0.738850 0.696076 0.087376
+  Ti 0.927817 0.803924 0.412624
+  Ti 0.797100 0.912624 0.196076
+  Ti 0.869566 0.587376 0.803924
+  Ti 0.738850 0.696076 0.587376
+  Ti 0.927817 0.803924 0.912624
+  Ti 0.797100 0.912624 0.696076
+  O 0.302957 0.390189 0.200939
+  O 0.103583 0.299061 0.390189
+  O 0.229750 0.200939 0.109811
+  O 0.030376 0.109811 0.299061
+  O 0.166667 -0.000000 0.000000
+  O 0.302957 0.390189 0.700939
+  O 0.103583 0.299061 0.890189
+  O 0.229750 0.200939 0.609811
+  O 0.030376 0.109811 0.799061
+  O 0.166667 -0.000000 0.500000
+  O 0.302957 0.890189 0.200939
+  O 0.103583 0.799061 0.390189
+  O 0.229750 0.700939 0.109811
+  O 0.030376 0.609811 0.299061
+  O 0.166667 0.500000 0.000000
+  O 0.302957 0.890189 0.700939
+  O 0.103583 0.799061 0.890189
+  O 0.229750 0.700939 0.609811
+  O 0.030376 0.609811 0.799061
+  O 0.166667 0.500000 0.500000
+  O 0.636290 0.390189 0.200939
+  O 0.436917 0.299061 0.390189
+  O 0.563083 0.200939 0.109811
+  O 0.363710 0.109811 0.299061
+  O 0.500000 -0.000000 -0.000000
+  O 0.636290 0.390189 0.700939
+  O 0.436917 0.299061 0.890189
+  O 0.563083 0.200939 0.609811
+  O 0.363710 0.109811 0.799061
+  O 0.500000 -0.000000 0.500000
+  O 0.636290 0.890189 0.200939
+  O 0.436917 0.799061 0.390189
+  O 0.563083 0.700939 0.109811
+  O 0.363710 0.609811 0.299061
+  O 0.500000 0.500000 0.000000
+  O 0.636290 0.890189 0.700939
+  O 0.436917 0.799061 0.890189
+  O 0.563083 0.700939 0.609811
+  O 0.363710 0.609811 0.799061
+  O 0.500000 0.500000 0.500000
+  O 0.969624 0.390189 0.200939
+  O 0.770250 0.299061 0.390189
+  O 0.896417 0.200939 0.109811
+  O 0.697043 0.109811 0.299061
+  O 0.833333 -0.000000 0.000000
+  O 0.969624 0.390189 0.700939
+  O 0.770250 0.299061 0.890189
+  O 0.896417 0.200939 0.609811
+  O 0.697043 0.109811 0.799061
+  O 0.833333 0.000000 0.500000
+  O 0.969624 0.890189 0.200939
+  O 0.770250 0.799061 0.390189
+  O 0.896417 0.700939 0.109811
+  O 0.697043 0.609811 0.299061
+  O 0.833333 0.500000 0.000000
+  O 0.969624 0.890189 0.700939
+  O 0.770250 0.799061 0.890189
+  O 0.896417 0.700939 0.609811
+  O 0.697043 0.609811 0.799061
+  O 0.833333 0.500000 0.500000
+K_POINTS automatic
+  1 1 1 0 0 0
+CELL_PARAMETERS angstrom
+  11.384131 0.000000 5.044473
+  3.794736 9.351255 1.681435
+  0.006302 0.000062 10.230991
\ No newline at end of file
diff --git a/notebooks/test/mp-10734/multiplicity.json b/notebooks/test/mp-10734/multiplicity.json
new file mode 100644
index 00000000..411552a5
--- /dev/null
+++ b/notebooks/test/mp-10734/multiplicity.json
@@ -0,0 +1,5 @@
+{
+    "0": 4,
+    "4": 4,
+    "8": 1
+}
\ No newline at end of file
diff --git a/notebooks/test/mp-1215/FDMNES/Ti/Ti_in.txt b/notebooks/test/mp-1215/FDMNES/Ti/Ti_in.txt
new file mode 100644
index 00000000..18baa055
--- /dev/null
+++ b/notebooks/test/mp-1215/FDMNES/Ti/Ti_in.txt
@@ -0,0 +1,38 @@
+Filout
+  Ti
+
+Range
+  -5. 0.2 60.
+
+Radius
+  5.0
+
+Energpho
+
+Memory_save
+
+Quadrupole
+
+Spinorbit
+
+SCF
+
+Full_atom
+
+Perdew
+
+Crystal 
+2.9541 2.9541 4.8223 90.0 90.0 120.0
+  22 0.3333 0.6667 0.7301
+  22 0.6667 0.3333 0.2699
+  8 0.0000 -0.0000 0.0000
+
+Z_Absorber
+  22
+
+Edge 
+  K
+
+Convolution 
+
+End
\ No newline at end of file
diff --git a/notebooks/test/mp-1215/FEFF-XANES/000_Ti/ATOMS b/notebooks/test/mp-1215/FEFF-XANES/000_Ti/ATOMS
new file mode 100644
index 00000000..2d0d6c64
--- /dev/null
+++ b/notebooks/test/mp-1215/FEFF-XANES/000_Ti/ATOMS
@@ -0,0 +1,345 @@
+ATOMS
+   *       x          y         z    ipot  Atom      Distance    Number
+************  ********-  ********  ******  ******  **********  ********
+ 0             0          0             0  Ti         0               0
+-1.47704       0.852769   1.30177       1  O          2.14557       130
+ 8.10373e-07  -1.70554    1.30177       1  O          2.14557       219
+ 1.47704       0.852769   1.30177       1  O          2.14557       331
+ 3.62075e-06   1.70554   -2.21879       2  Ti         2.79855       279
+-1.47704      -0.852771  -2.21879       2  Ti         2.79855         2
+ 1.47704      -0.852771  -2.21879       2  Ti         2.79856       179
+-1.47704       2.55831    0             2  Ti         2.95408       132
+ 1.47704      -2.55831    0             2  Ti         2.95408       226
+-2.95408       0          0             2  Ti         2.95408       148
+ 2.95408       0          0             2  Ti         2.95408       336
+ 1.47704       2.55831    0             2  Ti         2.95408       334
+-1.47704      -2.55831    0             2  Ti         2.95408        42
+ 3.62075e-06   1.70554    2.60354       2  Ti         3.11244       338
+-1.47704      -0.852771   2.60354       2  Ti         3.11244        38
+ 1.47704      -0.852771   2.60354       2  Ti         3.11245       220
+ 2.81037e-06   3.41108    1.30177       1  O          3.65103       325
+-2.95408      -1.70554    1.30177       1  O          3.65104        37
+ 2.95408      -1.70554    1.30177       1  O          3.65104       206
+-1.47704       0.852769  -3.52057       1  O          3.91194        92
+ 8.10373e-07  -1.70554   -3.52057       1  O          3.91194       178
+ 1.47704       0.852769  -3.52057       1  O          3.91194       273
+-2.95408       1.70554   -2.21879       2  Ti         4.06921       101
+ 1.62075e-06  -3.41108   -2.21879       2  Ti         4.06921       190
+ 2.95408       1.70554   -2.21879       2  Ti         4.06922       274
+-2.95408       1.70554    2.60354       2  Ti         4.29114       144
+ 1.62075e-06  -3.41108    2.60354       2  Ti         4.29114       234
+ 2.95408       1.70554    2.60354       2  Ti         4.29114       332
+-2.95408       3.41108    1.30177       1  O          4.69645       125
+-4.43112       0.852769   1.30177       1  O          4.69645       143
+ 1.47704      -4.26385    1.30177       1  O          4.69645       223
+-1.47704      -4.26385    1.30177       1  O          4.69645        40
+ 2.95408       3.41108    1.30177       1  O          4.69645       310
+ 4.43112       0.852769   1.30177       1  O          4.69645       316
+ 0             0         -4.82234       2  Ti         4.82234       281
+ 0             0          4.82234       2  Ti         4.82234       340
+ 2.81037e-06   3.41108   -3.52057       1  O          4.90202       268
+-2.95408      -1.70554   -3.52057       1  O          4.90202         1
+ 2.95408      -1.70554   -3.52057       1  O          4.90202       167
+-1.47704       4.26385   -2.21879       2  Ti         5.02842        88
+-4.43112      -0.852771  -2.21879       2  Ti         5.02843        11
+ 1.47704       4.26385   -2.21879       2  Ti         5.02843       269
+-2.95408      -3.41108   -2.21879       2  Ti         5.02843        14
+ 2.95408      -3.41108   -2.21879       2  Ti         5.02843       183
+ 4.43112      -0.852771  -2.21879       2  Ti         5.02843       168
+-4.43112       2.55831    0             2  Ti         5.11661       146
+ 4.43112      -2.55831    0             2  Ti         5.11661       212
+ 2e-06         5.11662    0             2  Ti         5.11662       328
+-2e-06        -5.11662    0             2  Ti         5.11662        46
+-4.43112      -2.55831    0             2  Ti         5.11662        56
+ 4.43112       2.55831    0             2  Ti         5.11662       319
+-1.47704       4.26385    2.60354       2  Ti         5.20965       126
+-4.43112      -0.852771   2.60354       2  Ti         5.20965        50
+ 1.47704       4.26385    2.60354       2  Ti         5.20965       326
+-2.95408      -3.41108    2.60354       2  Ti         5.20965        54
+ 2.95408      -3.41108    2.60354       2  Ti         5.20965       224
+ 4.43112      -0.852771   2.60354       2  Ti         5.20965       207
+-1.47704       2.55831   -4.82234       2  Ti         5.65522        94
+ 1.47704      -2.55831   -4.82234       2  Ti         5.65522       186
+-1.47704       2.55831    4.82234       2  Ti         5.65522       131
+ 1.47704      -2.55831    4.82234       2  Ti         5.65522       225
+-2.95408       0         -4.82234       2  Ti         5.65522       105
+ 2.95408       0         -4.82234       2  Ti         5.65522       278
+-2.95408       0          4.82234       2  Ti         5.65522       147
+ 2.95408       0          4.82234       2  Ti         5.65522       335
+-1.47704      -2.55831   -4.82234       2  Ti         5.65522         7
+ 1.47704       2.55831   -4.82234       2  Ti         5.65522       277
+-1.47704      -2.55831    4.82234       2  Ti         5.65522        41
+ 1.47704       2.55831    4.82234       2  Ti         5.65522       333
+-2.95408       3.41108   -3.52057       1  O          5.72332        87
+-4.43112       0.852769  -3.52057       1  O          5.72332       100
+ 1.47704      -4.26385   -3.52057       1  O          5.72332       182
+-1.47704      -4.26385   -3.52057       1  O          5.72332         5
+ 2.95408       3.41108   -3.52057       1  O          5.72332       255
+ 4.43112       0.852769  -3.52057       1  O          5.72332       260
+-2.95408       5.11662    0             2  Ti         5.90816       128
+ 2.95408      -5.11662    0             2  Ti         5.90816       231
+-5.90816       0          0             2  Ti         5.90816       158
+ 5.90816       0          0             2  Ti         5.90816       321
+-2.95408      -5.11662    0             2  Ti         5.90816        62
+ 2.95408       5.11662    0             2  Ti         5.90816       313
+-1.47704       5.96938    1.30177       1  O          6.28568       116
+-5.90816      -1.70554    1.30177       1  O          6.28568        49
+ 1.47704       5.96938    1.30177       1  O          6.28568       304
+ 4.43112      -4.26385    1.30177       1  O          6.28568       209
+-4.43112      -4.26385    1.30177       1  O          6.28568        53
+ 5.90816      -1.70554    1.30177       1  O          6.28568       198
+-1.47704       0.852769   6.12411       1  O          6.35717       129
+ 8.10373e-07  -1.70554    6.12411       1  O          6.35717       217
+ 1.47704       0.852769   6.12411       1  O          6.35717       329
+-4.43111       4.26385   -2.21879       2  Ti         6.53745        97
+-5.90816       1.70554   -2.21879       2  Ti         6.53745       108
+-1.47704      -5.96939   -2.21879       2  Ti         6.53745        18
+ 1.47704      -5.96939   -2.21879       2  Ti         6.53745       192
+ 4.43112       4.26385   -2.21879       2  Ti         6.53745       256
+ 5.90816       1.70554   -2.21879       2  Ti         6.53745       261
+-4.43111       4.26385    2.60354       2  Ti         6.67784       138
+-5.90816       1.70554    2.60354       2  Ti         6.67784       154
+-1.47704      -5.96939    2.60354       2  Ti         6.67785        60
+ 1.47704      -5.96939    2.60354       2  Ti         6.67785       236
+ 4.43112       4.26385    2.60354       2  Ti         6.67785       311
+ 5.90816       1.70554    2.60354       2  Ti         6.67785       317
+-5.90816       3.41108    1.30177       1  O          6.94524       137
+-1.18963e-06  -6.82216    1.30177       1  O          6.94524        44
+ 5.90816       3.41108    1.30177       1  O          6.94525       291
+ 2.81037e-06   3.41108    6.12411       1  O          7.01001       323
+-2.95408      -1.70554    6.12411       1  O          7.01001        35
+ 2.95408      -1.70554    6.12411       1  O          7.01001       204
+-4.43112       2.55831   -4.82234       2  Ti         7.03098       104
+-4.43112       2.55831    4.82234       2  Ti         7.03098       145
+ 4.43112      -2.55831   -4.82234       2  Ti         7.03098       174
+ 4.43112      -2.55831    4.82234       2  Ti         7.03098       211
+ 2e-06         5.11662   -4.82234       2  Ti         7.03098       272
+-2e-06        -5.11662   -4.82234       2  Ti         7.03098         9
+-2e-06        -5.11662    4.82234       2  Ti         7.03098        45
+ 2e-06         5.11662    4.82234       2  Ti         7.03098       327
+-4.43112      -2.55831   -4.82234       2  Ti         7.03098        16
+-4.43112      -2.55831    4.82234       2  Ti         7.03098        55
+ 4.43112       2.55831   -4.82234       2  Ti         7.03098       264
+ 4.43112       2.55831    4.82234       2  Ti         7.03098       318
+-1.47704       5.96938   -3.52057       1  O          7.08587        83
+-5.90816      -1.70554   -3.52057       1  O          7.08587        10
+ 1.47704       5.96938   -3.52057       1  O          7.08587       252
+ 4.43112      -4.26385   -3.52057       1  O          7.08587       171
+-4.43112      -4.26385   -3.52057       1  O          7.08587        13
+ 5.90816      -1.70554   -3.52057       1  O          7.08587       162
+ 5.62075e-06   6.82215   -2.21879       2  Ti         7.1739        266
+-5.90816      -3.41108   -2.21879       2  Ti         7.1739         26
+ 5.90816      -3.41108   -2.21879       2  Ti         7.1739        172
+ 3.62075e-06   1.70554   -7.04113       2  Ti         7.24475       280
+-1.47704      -0.852771  -7.04113       2  Ti         7.24475         4
+ 1.47704      -0.852771  -7.04113       2  Ti         7.24475       181
+ 5.62075e-06   6.82215    2.60354       2  Ti         7.30207       322
+-5.90816      -3.41108    2.60354       2  Ti         7.30207        70
+ 5.90816      -3.41108    2.60354       2  Ti         7.30207       210
+-4.43112       5.96938    1.30177       1  O          7.54738       120
+-7.3852        0.852769   1.30177       1  O          7.54738       153
+ 2.95408      -6.82216    1.30177       1  O          7.54738       228
+ 7.3852        0.852769   1.30177       1  O          7.54738       296
+-2.95408      -6.82216    1.30177       1  O          7.54738        59
+ 4.43112       5.96938    1.30177       1  O          7.54738       287
+-2.95408       3.41108    6.12411       1  O          7.60702       123
+-4.43112       0.852769   6.12411       1  O          7.60702       141
+ 1.47704      -4.26385    6.12411       1  O          7.60702       221
+-1.47704      -4.26385    6.12411       1  O          7.60702        39
+ 2.95408       3.41108    6.12411       1  O          7.60702       308
+ 4.43112       0.852769   6.12411       1  O          7.60702       314
+ 3.62075e-06   1.70554    7.42588       2  Ti         7.61923       337
+-1.47704      -0.852771   7.42588       2  Ti         7.61923        36
+ 1.47704      -0.852771   7.42588       2  Ti         7.61923       218
+-2.95408       5.11662   -4.82234       2  Ti         7.62635        91
+-2.95408       5.11662    4.82234       2  Ti         7.62635       127
+ 2.95408      -5.11662   -4.82234       2  Ti         7.62635       189
+ 2.95408      -5.11662    4.82234       2  Ti         7.62635       230
+-5.90816       0         -4.82234       2  Ti         7.62636       111
+-5.90816       0          4.82234       2  Ti         7.62636       157
+ 5.90816       0         -4.82234       2  Ti         7.62636       265
+ 5.90816       0          4.82234       2  Ti         7.62636       320
+-2.95408      -5.11662   -4.82234       2  Ti         7.62636        20
+-2.95408      -5.11662    4.82234       2  Ti         7.62636        61
+ 2.95408       5.11662   -4.82234       2  Ti         7.62636       259
+ 2.95408       5.11662    4.82234       2  Ti         7.62636       312
+-5.90816       3.41108   -3.52057       1  O          7.67699        96
+-1.18963e-06  -6.82216   -3.52057       1  O          7.67699         8
+ 5.90816       3.41108   -3.52057       1  O          7.67699       244
+-2.95407       6.82215   -2.21879       2  Ti         7.75831        86
+-7.3852       -0.852771  -2.21879       2  Ti         7.75831        24
+ 2.95409       6.82215   -2.21879       2  Ti         7.75831       253
+-4.43112      -5.96939   -2.21879       2  Ti         7.75831        30
+ 4.43112      -5.96939   -2.21879       2  Ti         7.75832       188
+ 7.3852       -0.852771  -2.21879       2  Ti         7.75832       163
+-5.90816       5.11662    0             2  Ti         7.81576       140
+ 5.90816      -5.11662    0             2  Ti         7.81576       216
+-7.3852        2.55831    0             2  Ti         7.81576       156
+ 7.3852       -2.55831    0             2  Ti         7.81576       203
+-1.47704       7.67492    0             2  Ti         7.81576       118
+ 1.47704      -7.67492    0             2  Ti         7.81576       240
+-7.3852       -2.55831    0             2  Ti         7.81576        72
+ 7.3852        2.55831    0             2  Ti         7.81576       299
+ 1.47704       7.67492    0             2  Ti         7.81576       307
+-1.47704      -7.67492    0             2  Ti         7.81576        66
+-5.90816      -5.11662    0             2  Ti         7.81576        76
+ 5.90816       5.11662    0             2  Ti         7.81576       294
+-2.95408       1.70554   -7.04113       2  Ti         7.82387       103
+ 1.62075e-06  -3.41108   -7.04113       2  Ti         7.82387       191
+ 2.95408       1.70554   -7.04113       2  Ti         7.82387       276
+-2.95407       6.82215    2.60354       2  Ti         7.87698       121
+-7.3852       -0.852771   2.60354       2  Ti         7.87698        68
+ 2.95409       6.82215    2.60354       2  Ti         7.87698       305
+-4.43112      -5.96939    2.60354       2  Ti         7.87698        74
+ 4.43112      -5.96939    2.60354       2  Ti         7.87698       229
+ 7.3852       -0.852771   2.60354       2  Ti         7.87698       199
+-2.95408       1.70554    7.42588       2  Ti         8.17185       142
+ 1.62075e-06  -3.41108    7.42588       2  Ti         8.17185       233
+ 2.95408       1.70554    7.42588       2  Ti         8.17185       330
+-4.43112       5.96938   -3.52057       1  O          8.22574        85
+-7.3852        0.852769  -3.52057       1  O          8.22574       107
+ 2.95408      -6.82216   -3.52057       1  O          8.22574       187
+ 7.3852        0.852769  -3.52057       1  O          8.22574       247
+-2.95408      -6.82216   -3.52057       1  O          8.22574        17
+ 4.43112       5.96938   -3.52057       1  O          8.22574       242
+-1.47704       4.26385   -7.04113       2  Ti         8.36299        90
+-4.43112      -0.852771  -7.04113       2  Ti         8.36299        12
+ 1.47704       4.26385   -7.04113       2  Ti         8.36299       271
+-2.95408      -3.41108   -7.04113       2  Ti         8.36299        15
+ 2.95408      -3.41108   -7.04113       2  Ti         8.36299       185
+ 4.43112      -0.852771  -7.04113       2  Ti         8.36299       170
+-1.47704       0.852769  -8.34291       1  O          8.51545        93
+ 8.10373e-07  -1.70554   -8.34291       1  O          8.51545       180
+ 1.47704       0.852769  -8.34291       1  O          8.51545       275
+ 4.81037e-06   8.52769    1.30177       1  O          8.62648       301
+ 7.3852       -4.26385    1.30177       1  O          8.62648       200
+-7.3852       -4.26385    1.30177       1  O          8.62648        69
+-1.47704       5.96938    6.12411       1  O          8.67871       115
+-5.90816      -1.70554    6.12411       1  O          8.67871        47
+ 1.47704       5.96938    6.12411       1  O          8.67871       303
+ 4.43112      -4.26385    6.12411       1  O          8.67871       208
+-4.43112      -4.26385    6.12411       1  O          8.67871        51
+ 5.90816      -1.70554    6.12411       1  O          8.67871       197
+-1.47704       4.26385    7.42588       2  Ti         8.6894        124
+-4.43112      -0.852771   7.42588       2  Ti         8.6894         48
+ 1.47704       4.26385    7.42588       2  Ti         8.68941       324
+-2.95408      -3.41108    7.42588       2  Ti         8.68941        52
+ 2.95408      -3.41108    7.42588       2  Ti         8.68941       222
+ 4.43112      -0.852771   7.42588       2  Ti         8.68941       205
+-7.38519       4.26385   -2.21879       2  Ti         8.81161       106
+-3.79255e-07  -8.5277    -2.21879       2  Ti         8.81162        21
+ 7.3852        4.26385   -2.21879       2  Ti         8.81162       245
+-4.43112       7.67492    0             2  Ti         8.86224       122
+ 4.43112      -7.67492    0             2  Ti         8.86224       232
+-8.86224       0          0             2  Ti         8.86224       160
+ 8.86224       0          0             2  Ti         8.86224       300
+-4.43112      -7.67492    0             2  Ti         8.86224        78
+ 4.43112       7.67492    0             2  Ti         8.86224       289
+-7.38519       4.26385    2.60354       2  Ti         8.91627       150
+-3.79255e-07  -8.5277     2.60354       2  Ti         8.91628        64
+ 7.3852        4.26385    2.60354       2  Ti         8.91628       292
+ 2.81037e-06   3.41108   -8.34291       1  O          9.0133        270
+-2.95408      -1.70554   -8.34291       1  O          9.0133          3
+ 2.95408      -1.70554   -8.34291       1  O          9.0133        169
+-2.95407       8.52769    1.30177       1  O          9.11826       113
+-8.86224      -1.70554    1.30177       1  O          9.11826        67
+ 5.90816      -6.82216    1.30177       1  O          9.11826       213
+ 8.86224      -1.70554    1.30177       1  O          9.11827       196
+ 2.95408       8.52769    1.30177       1  O          9.11827       285
+-5.90816      -6.82216    1.30177       1  O          9.11827        73
+-5.90816       3.41108    6.12411       1  O          9.16769       135
+-1.18963e-06  -6.82216    6.12411       1  O          9.16769        43
+ 5.90816       3.41108    6.12411       1  O          9.16769       290
+-5.90816       5.11662   -4.82234       2  Ti         9.18374        99
+-5.90816       5.11662    4.82234       2  Ti         9.18374       139
+ 5.90816      -5.11662   -4.82234       2  Ti         9.18374       177
+ 5.90816      -5.11662    4.82234       2  Ti         9.18374       215
+-7.3852        2.55831   -4.82234       2  Ti         9.18374       110
+-7.3852        2.55831    4.82234       2  Ti         9.18374       155
+ 7.3852       -2.55831   -4.82234       2  Ti         9.18374       166
+ 7.3852       -2.55831    4.82234       2  Ti         9.18374       202
+-1.47704       7.67492   -4.82234       2  Ti         9.18374        84
+-1.47704       7.67492    4.82234       2  Ti         9.18374       117
+ 1.47704      -7.67492   -4.82234       2  Ti         9.18374       195
+ 1.47704      -7.67492    4.82234       2  Ti         9.18374       239
+-7.3852       -2.55831   -4.82234       2  Ti         9.18374        28
+-7.3852       -2.55831    4.82234       2  Ti         9.18374        71
+ 7.3852        2.55831   -4.82234       2  Ti         9.18374       249
+ 7.3852        2.55831    4.82234       2  Ti         9.18374       298
+ 1.47704       7.67492   -4.82234       2  Ti         9.18374       254
+ 1.47704       7.67492    4.82234       2  Ti         9.18374       306
+-1.47704      -7.67492   -4.82234       2  Ti         9.18374        22
+-1.47704      -7.67492    4.82234       2  Ti         9.18374        65
+-5.90816      -5.11662   -4.82234       2  Ti         9.18374        31
+-5.90816      -5.11662    4.82234       2  Ti         9.18374        75
+ 5.90816       5.11662   -4.82234       2  Ti         9.18374       246
+ 5.90816       5.11662    4.82234       2  Ti         9.18374       293
+ 4.81037e-06   8.52769   -3.52057       1  O          9.22583       250
+ 7.3852       -4.26385   -3.52057       1  O          9.22583       164
+-7.3852       -4.26385   -3.52057       1  O          9.22583        25
+-5.90815       6.82215   -2.21879       2  Ti         9.29361        95
+-8.86223       1.70554   -2.21879       2  Ti         9.29361       112
+ 2.95408      -8.5277    -2.21879       2  Ti         9.29361       194
+-2.95408      -8.5277    -2.21879       2  Ti         9.29361        32
+ 5.90816       6.82215   -2.21879       2  Ti         9.29361       243
+ 8.86224       1.70554   -2.21879       2  Ti         9.29361       248
+-4.43111       4.26385   -7.04113       2  Ti         9.34841        98
+-5.90816       1.70554   -7.04113       2  Ti         9.34841       109
+-1.47704      -5.96939   -7.04113       2  Ti         9.34841        19
+ 1.47704      -5.96939   -7.04113       2  Ti         9.34841       193
+ 4.43112       4.26385   -7.04113       2  Ti         9.34841       258
+ 5.90816       1.70554   -7.04113       2  Ti         9.34841       263
+-5.90815       6.82215    2.60354       2  Ti         9.3929        134
+-8.86223       1.70554    2.60354       2  Ti         9.3929        159
+ 2.95408      -8.5277     2.60354       2  Ti         9.3929        238
+-2.95408      -8.5277     2.60354       2  Ti         9.3929         77
+ 5.90816       6.82215    2.60354       2  Ti         9.3929        288
+ 8.86224       1.70554    2.60354       2  Ti         9.3929        297
+-2.95408       3.41108   -8.34291       1  O          9.48504        89
+-4.43112       0.852769  -8.34291       1  O          9.48505       102
+ 1.47704      -4.26385   -8.34291       1  O          9.48505       184
+-1.47704      -4.26385   -8.34291       1  O          9.48505         6
+ 2.95408       3.41108   -8.34291       1  O          9.48505       257
+ 4.43112       0.852769  -8.34291       1  O          9.48505       262
+-7.38519       5.96938    1.30177       1  O          9.58485       133
+-8.86224       3.41108    1.30177       1  O          9.58485       149
+ 1.47704      -9.38046    1.30177       1  O          9.58485       237
+-1.47704      -9.38046    1.30177       1  O          9.58485        63
+ 8.86224       3.41108    1.30177       1  O          9.58485       284
+ 7.3852        5.96938    1.30177       1  O          9.58485       283
+-4.43112       5.96938    6.12411       1  O          9.63188       119
+-7.3852        0.852769   6.12411       1  O          9.63188       151
+ 2.95408      -6.82216    6.12411       1  O          9.63188       227
+ 7.3852        0.852769   6.12411       1  O          9.63188       295
+-2.95408      -6.82216    6.12411       1  O          9.63188        57
+ 4.43112       5.96938    6.12411       1  O          9.63188       286
+-4.43111       4.26385    7.42588       2  Ti         9.64152       136
+-5.90816       1.70554    7.42588       2  Ti         9.64152       152
+-1.47704      -5.96939    7.42588       2  Ti         9.64152        58
+ 1.47704      -5.96939    7.42588       2  Ti         9.64152       235
+ 4.43112       4.26385    7.42588       2  Ti         9.64152       309
+ 5.90816       1.70554    7.42588       2  Ti         9.64152       315
+ 0             0         -9.64468       2  Ti         9.64468       282
+ 0             0          9.64468       2  Ti         9.64468       339
+-2.95407       8.52769   -3.52057       1  O          9.68723        81
+-8.86224      -1.70554   -3.52057       1  O          9.68723        23
+ 5.90816      -6.82216   -3.52057       1  O          9.68724       175
+ 8.86224      -1.70554   -3.52057       1  O          9.68724       161
+ 2.95408       8.52769   -3.52057       1  O          9.68724       241
+-5.90816      -6.82216   -3.52057       1  O          9.68724        29
+-1.47703       9.38046   -2.21879       2  Ti         9.75181        82
+-8.86224      -3.41108   -2.21879       2  Ti         9.75181        33
+ 1.47705       9.38046   -2.21879       2  Ti         9.75181       251
+-7.3852       -5.96939   -2.21879       2  Ti         9.75181        34
+ 7.3852       -5.96939   -2.21879       2  Ti         9.75181       176
+ 8.86224      -3.41108   -2.21879       2  Ti         9.75181       165
+ 5.62075e-06   6.82215   -7.04113       2  Ti         9.80405       267
+-5.90816      -3.41108   -7.04113       2  Ti         9.80405        27
+ 5.90816      -3.41108   -7.04113       2  Ti         9.80405       173
+-1.47703       9.38046    2.60354       2  Ti         9.84648       114
+-8.86224      -3.41108    2.60354       2  Ti         9.84648        79
+ 1.47705       9.38046    2.60354       2  Ti         9.84648       302
+-7.3852       -5.96939    2.60354       2  Ti         9.84648        80
+ 7.3852       -5.96939    2.60354       2  Ti         9.84648       214
+ 8.86224      -3.41108    2.60354       2  Ti         9.84648       201
+END
diff --git a/notebooks/test/mp-1215/FEFF-XANES/000_Ti/HEADER b/notebooks/test/mp-1215/FEFF-XANES/000_Ti/HEADER
new file mode 100644
index 00000000..49ea0f85
--- /dev/null
+++ b/notebooks/test/mp-1215/FEFF-XANES/000_Ti/HEADER
@@ -0,0 +1,12 @@
+* This FEFF.inp file generated by pymatgen
+TITLE comment: None given
+TITLE Source:  
+TITLE Structure Summary:  Ti2 O1
+TITLE Reduced formula:  Ti2O
+TITLE space group: (P-3m1), space number:  (164)
+TITLE abc:  2.954079   2.954079   4.822339
+TITLE angles: 90.000000  90.000000 119.999980
+TITLE sites: 3
+* 1 Ti     0.333333     0.666667     0.730054
+* 2 Ti     0.666667     0.333333     0.269946
+* 3 O     0.000000    -0.000000     0.000000
\ No newline at end of file
diff --git a/notebooks/test/mp-1215/FEFF-XANES/000_Ti/PARAMETERS b/notebooks/test/mp-1215/FEFF-XANES/000_Ti/PARAMETERS
new file mode 100644
index 00000000..d17c54d2
--- /dev/null
+++ b/notebooks/test/mp-1215/FEFF-XANES/000_Ti/PARAMETERS
@@ -0,0 +1,9 @@
+CONTROL 1 1 1 1 1 1
+COREHOLE RPA
+S02 0
+EXCHANGE 0 0.0 0.0 2
+SCF 7.0 0 100 0.2 3
+FMS 9.0 0
+XANES 4 0.04 0.1
+EDGE K
+RPATH -1
\ No newline at end of file
diff --git a/notebooks/test/mp-1215/FEFF-XANES/000_Ti/POTENTIALS b/notebooks/test/mp-1215/FEFF-XANES/000_Ti/POTENTIALS
new file mode 100644
index 00000000..8ad7e206
--- /dev/null
+++ b/notebooks/test/mp-1215/FEFF-XANES/000_Ti/POTENTIALS
@@ -0,0 +1,6 @@
+POTENTIALS 
+  *ipot    Z  tag      lmax1    lmax2    xnatph(stoichometry)    spinph
+******-  **-  ****-  ******-  ******-  **********************  ********
+      0   22  Ti          -1       -1                  0.0001         0
+      1    8  O           -1       -1                  1              0
+      2   22  Ti          -1       -1                  2              0
\ No newline at end of file
diff --git a/notebooks/test/mp-1215/FEFF-XANES/000_Ti/feff.inp b/notebooks/test/mp-1215/FEFF-XANES/000_Ti/feff.inp
new file mode 100644
index 00000000..63d6547b
--- /dev/null
+++ b/notebooks/test/mp-1215/FEFF-XANES/000_Ti/feff.inp
@@ -0,0 +1,375 @@
+* This FEFF.inp file generated by pymatgen
+TITLE comment: None given
+TITLE Source:  
+TITLE Structure Summary:  Ti2 O1
+TITLE Reduced formula:  Ti2O
+TITLE space group: (P-3m1), space number:  (164)
+TITLE abc:  2.954079   2.954079   4.822339
+TITLE angles: 90.000000  90.000000 119.999980
+TITLE sites: 3
+* 1 Ti     0.333333     0.666667     0.730054
+* 2 Ti     0.666667     0.333333     0.269946
+* 3 O     0.000000    -0.000000     0.000000
+
+CONTROL 1 1 1 1 1 1
+COREHOLE RPA
+S02 0
+EXCHANGE 0 0.0 0.0 2
+SCF 7.0 0 100 0.2 3
+FMS 9.0 0
+XANES 4 0.04 0.1
+EDGE K
+RPATH -1
+
+POTENTIALS 
+  *ipot    Z  tag      lmax1    lmax2    xnatph(stoichometry)    spinph
+******-  **-  ****-  ******-  ******-  **********************  ********
+      0   22  Ti          -1       -1                  0.0001         0
+      1    8  O           -1       -1                  1              0
+      2   22  Ti          -1       -1                  2              0
+
+ATOMS
+   *       x          y         z    ipot  Atom      Distance    Number
+************  ********-  ********  ******  ******  **********  ********
+ 0             0          0             0  Ti         0               0
+-1.47704       0.852769   1.30177       1  O          2.14557       130
+ 8.10373e-07  -1.70554    1.30177       1  O          2.14557       219
+ 1.47704       0.852769   1.30177       1  O          2.14557       331
+ 3.62075e-06   1.70554   -2.21879       2  Ti         2.79855       279
+-1.47704      -0.852771  -2.21879       2  Ti         2.79855         2
+ 1.47704      -0.852771  -2.21879       2  Ti         2.79856       179
+-1.47704       2.55831    0             2  Ti         2.95408       132
+ 1.47704      -2.55831    0             2  Ti         2.95408       226
+-2.95408       0          0             2  Ti         2.95408       148
+ 2.95408       0          0             2  Ti         2.95408       336
+ 1.47704       2.55831    0             2  Ti         2.95408       334
+-1.47704      -2.55831    0             2  Ti         2.95408        42
+ 3.62075e-06   1.70554    2.60354       2  Ti         3.11244       338
+-1.47704      -0.852771   2.60354       2  Ti         3.11244        38
+ 1.47704      -0.852771   2.60354       2  Ti         3.11245       220
+ 2.81037e-06   3.41108    1.30177       1  O          3.65103       325
+-2.95408      -1.70554    1.30177       1  O          3.65104        37
+ 2.95408      -1.70554    1.30177       1  O          3.65104       206
+-1.47704       0.852769  -3.52057       1  O          3.91194        92
+ 8.10373e-07  -1.70554   -3.52057       1  O          3.91194       178
+ 1.47704       0.852769  -3.52057       1  O          3.91194       273
+-2.95408       1.70554   -2.21879       2  Ti         4.06921       101
+ 1.62075e-06  -3.41108   -2.21879       2  Ti         4.06921       190
+ 2.95408       1.70554   -2.21879       2  Ti         4.06922       274
+-2.95408       1.70554    2.60354       2  Ti         4.29114       144
+ 1.62075e-06  -3.41108    2.60354       2  Ti         4.29114       234
+ 2.95408       1.70554    2.60354       2  Ti         4.29114       332
+-2.95408       3.41108    1.30177       1  O          4.69645       125
+-4.43112       0.852769   1.30177       1  O          4.69645       143
+ 1.47704      -4.26385    1.30177       1  O          4.69645       223
+-1.47704      -4.26385    1.30177       1  O          4.69645        40
+ 2.95408       3.41108    1.30177       1  O          4.69645       310
+ 4.43112       0.852769   1.30177       1  O          4.69645       316
+ 0             0         -4.82234       2  Ti         4.82234       281
+ 0             0          4.82234       2  Ti         4.82234       340
+ 2.81037e-06   3.41108   -3.52057       1  O          4.90202       268
+-2.95408      -1.70554   -3.52057       1  O          4.90202         1
+ 2.95408      -1.70554   -3.52057       1  O          4.90202       167
+-1.47704       4.26385   -2.21879       2  Ti         5.02842        88
+-4.43112      -0.852771  -2.21879       2  Ti         5.02843        11
+ 1.47704       4.26385   -2.21879       2  Ti         5.02843       269
+-2.95408      -3.41108   -2.21879       2  Ti         5.02843        14
+ 2.95408      -3.41108   -2.21879       2  Ti         5.02843       183
+ 4.43112      -0.852771  -2.21879       2  Ti         5.02843       168
+-4.43112       2.55831    0             2  Ti         5.11661       146
+ 4.43112      -2.55831    0             2  Ti         5.11661       212
+ 2e-06         5.11662    0             2  Ti         5.11662       328
+-2e-06        -5.11662    0             2  Ti         5.11662        46
+-4.43112      -2.55831    0             2  Ti         5.11662        56
+ 4.43112       2.55831    0             2  Ti         5.11662       319
+-1.47704       4.26385    2.60354       2  Ti         5.20965       126
+-4.43112      -0.852771   2.60354       2  Ti         5.20965        50
+ 1.47704       4.26385    2.60354       2  Ti         5.20965       326
+-2.95408      -3.41108    2.60354       2  Ti         5.20965        54
+ 2.95408      -3.41108    2.60354       2  Ti         5.20965       224
+ 4.43112      -0.852771   2.60354       2  Ti         5.20965       207
+-1.47704       2.55831   -4.82234       2  Ti         5.65522        94
+ 1.47704      -2.55831   -4.82234       2  Ti         5.65522       186
+-1.47704       2.55831    4.82234       2  Ti         5.65522       131
+ 1.47704      -2.55831    4.82234       2  Ti         5.65522       225
+-2.95408       0         -4.82234       2  Ti         5.65522       105
+ 2.95408       0         -4.82234       2  Ti         5.65522       278
+-2.95408       0          4.82234       2  Ti         5.65522       147
+ 2.95408       0          4.82234       2  Ti         5.65522       335
+-1.47704      -2.55831   -4.82234       2  Ti         5.65522         7
+ 1.47704       2.55831   -4.82234       2  Ti         5.65522       277
+-1.47704      -2.55831    4.82234       2  Ti         5.65522        41
+ 1.47704       2.55831    4.82234       2  Ti         5.65522       333
+-2.95408       3.41108   -3.52057       1  O          5.72332        87
+-4.43112       0.852769  -3.52057       1  O          5.72332       100
+ 1.47704      -4.26385   -3.52057       1  O          5.72332       182
+-1.47704      -4.26385   -3.52057       1  O          5.72332         5
+ 2.95408       3.41108   -3.52057       1  O          5.72332       255
+ 4.43112       0.852769  -3.52057       1  O          5.72332       260
+-2.95408       5.11662    0             2  Ti         5.90816       128
+ 2.95408      -5.11662    0             2  Ti         5.90816       231
+-5.90816       0          0             2  Ti         5.90816       158
+ 5.90816       0          0             2  Ti         5.90816       321
+-2.95408      -5.11662    0             2  Ti         5.90816        62
+ 2.95408       5.11662    0             2  Ti         5.90816       313
+-1.47704       5.96938    1.30177       1  O          6.28568       116
+-5.90816      -1.70554    1.30177       1  O          6.28568        49
+ 1.47704       5.96938    1.30177       1  O          6.28568       304
+ 4.43112      -4.26385    1.30177       1  O          6.28568       209
+-4.43112      -4.26385    1.30177       1  O          6.28568        53
+ 5.90816      -1.70554    1.30177       1  O          6.28568       198
+-1.47704       0.852769   6.12411       1  O          6.35717       129
+ 8.10373e-07  -1.70554    6.12411       1  O          6.35717       217
+ 1.47704       0.852769   6.12411       1  O          6.35717       329
+-4.43111       4.26385   -2.21879       2  Ti         6.53745        97
+-5.90816       1.70554   -2.21879       2  Ti         6.53745       108
+-1.47704      -5.96939   -2.21879       2  Ti         6.53745        18
+ 1.47704      -5.96939   -2.21879       2  Ti         6.53745       192
+ 4.43112       4.26385   -2.21879       2  Ti         6.53745       256
+ 5.90816       1.70554   -2.21879       2  Ti         6.53745       261
+-4.43111       4.26385    2.60354       2  Ti         6.67784       138
+-5.90816       1.70554    2.60354       2  Ti         6.67784       154
+-1.47704      -5.96939    2.60354       2  Ti         6.67785        60
+ 1.47704      -5.96939    2.60354       2  Ti         6.67785       236
+ 4.43112       4.26385    2.60354       2  Ti         6.67785       311
+ 5.90816       1.70554    2.60354       2  Ti         6.67785       317
+-5.90816       3.41108    1.30177       1  O          6.94524       137
+-1.18963e-06  -6.82216    1.30177       1  O          6.94524        44
+ 5.90816       3.41108    1.30177       1  O          6.94525       291
+ 2.81037e-06   3.41108    6.12411       1  O          7.01001       323
+-2.95408      -1.70554    6.12411       1  O          7.01001        35
+ 2.95408      -1.70554    6.12411       1  O          7.01001       204
+-4.43112       2.55831   -4.82234       2  Ti         7.03098       104
+-4.43112       2.55831    4.82234       2  Ti         7.03098       145
+ 4.43112      -2.55831   -4.82234       2  Ti         7.03098       174
+ 4.43112      -2.55831    4.82234       2  Ti         7.03098       211
+ 2e-06         5.11662   -4.82234       2  Ti         7.03098       272
+-2e-06        -5.11662   -4.82234       2  Ti         7.03098         9
+-2e-06        -5.11662    4.82234       2  Ti         7.03098        45
+ 2e-06         5.11662    4.82234       2  Ti         7.03098       327
+-4.43112      -2.55831   -4.82234       2  Ti         7.03098        16
+-4.43112      -2.55831    4.82234       2  Ti         7.03098        55
+ 4.43112       2.55831   -4.82234       2  Ti         7.03098       264
+ 4.43112       2.55831    4.82234       2  Ti         7.03098       318
+-1.47704       5.96938   -3.52057       1  O          7.08587        83
+-5.90816      -1.70554   -3.52057       1  O          7.08587        10
+ 1.47704       5.96938   -3.52057       1  O          7.08587       252
+ 4.43112      -4.26385   -3.52057       1  O          7.08587       171
+-4.43112      -4.26385   -3.52057       1  O          7.08587        13
+ 5.90816      -1.70554   -3.52057       1  O          7.08587       162
+ 5.62075e-06   6.82215   -2.21879       2  Ti         7.1739        266
+-5.90816      -3.41108   -2.21879       2  Ti         7.1739         26
+ 5.90816      -3.41108   -2.21879       2  Ti         7.1739        172
+ 3.62075e-06   1.70554   -7.04113       2  Ti         7.24475       280
+-1.47704      -0.852771  -7.04113       2  Ti         7.24475         4
+ 1.47704      -0.852771  -7.04113       2  Ti         7.24475       181
+ 5.62075e-06   6.82215    2.60354       2  Ti         7.30207       322
+-5.90816      -3.41108    2.60354       2  Ti         7.30207        70
+ 5.90816      -3.41108    2.60354       2  Ti         7.30207       210
+-4.43112       5.96938    1.30177       1  O          7.54738       120
+-7.3852        0.852769   1.30177       1  O          7.54738       153
+ 2.95408      -6.82216    1.30177       1  O          7.54738       228
+ 7.3852        0.852769   1.30177       1  O          7.54738       296
+-2.95408      -6.82216    1.30177       1  O          7.54738        59
+ 4.43112       5.96938    1.30177       1  O          7.54738       287
+-2.95408       3.41108    6.12411       1  O          7.60702       123
+-4.43112       0.852769   6.12411       1  O          7.60702       141
+ 1.47704      -4.26385    6.12411       1  O          7.60702       221
+-1.47704      -4.26385    6.12411       1  O          7.60702        39
+ 2.95408       3.41108    6.12411       1  O          7.60702       308
+ 4.43112       0.852769   6.12411       1  O          7.60702       314
+ 3.62075e-06   1.70554    7.42588       2  Ti         7.61923       337
+-1.47704      -0.852771   7.42588       2  Ti         7.61923        36
+ 1.47704      -0.852771   7.42588       2  Ti         7.61923       218
+-2.95408       5.11662   -4.82234       2  Ti         7.62635        91
+-2.95408       5.11662    4.82234       2  Ti         7.62635       127
+ 2.95408      -5.11662   -4.82234       2  Ti         7.62635       189
+ 2.95408      -5.11662    4.82234       2  Ti         7.62635       230
+-5.90816       0         -4.82234       2  Ti         7.62636       111
+-5.90816       0          4.82234       2  Ti         7.62636       157
+ 5.90816       0         -4.82234       2  Ti         7.62636       265
+ 5.90816       0          4.82234       2  Ti         7.62636       320
+-2.95408      -5.11662   -4.82234       2  Ti         7.62636        20
+-2.95408      -5.11662    4.82234       2  Ti         7.62636        61
+ 2.95408       5.11662   -4.82234       2  Ti         7.62636       259
+ 2.95408       5.11662    4.82234       2  Ti         7.62636       312
+-5.90816       3.41108   -3.52057       1  O          7.67699        96
+-1.18963e-06  -6.82216   -3.52057       1  O          7.67699         8
+ 5.90816       3.41108   -3.52057       1  O          7.67699       244
+-2.95407       6.82215   -2.21879       2  Ti         7.75831        86
+-7.3852       -0.852771  -2.21879       2  Ti         7.75831        24
+ 2.95409       6.82215   -2.21879       2  Ti         7.75831       253
+-4.43112      -5.96939   -2.21879       2  Ti         7.75831        30
+ 4.43112      -5.96939   -2.21879       2  Ti         7.75832       188
+ 7.3852       -0.852771  -2.21879       2  Ti         7.75832       163
+-5.90816       5.11662    0             2  Ti         7.81576       140
+ 5.90816      -5.11662    0             2  Ti         7.81576       216
+-7.3852        2.55831    0             2  Ti         7.81576       156
+ 7.3852       -2.55831    0             2  Ti         7.81576       203
+-1.47704       7.67492    0             2  Ti         7.81576       118
+ 1.47704      -7.67492    0             2  Ti         7.81576       240
+-7.3852       -2.55831    0             2  Ti         7.81576        72
+ 7.3852        2.55831    0             2  Ti         7.81576       299
+ 1.47704       7.67492    0             2  Ti         7.81576       307
+-1.47704      -7.67492    0             2  Ti         7.81576        66
+-5.90816      -5.11662    0             2  Ti         7.81576        76
+ 5.90816       5.11662    0             2  Ti         7.81576       294
+-2.95408       1.70554   -7.04113       2  Ti         7.82387       103
+ 1.62075e-06  -3.41108   -7.04113       2  Ti         7.82387       191
+ 2.95408       1.70554   -7.04113       2  Ti         7.82387       276
+-2.95407       6.82215    2.60354       2  Ti         7.87698       121
+-7.3852       -0.852771   2.60354       2  Ti         7.87698        68
+ 2.95409       6.82215    2.60354       2  Ti         7.87698       305
+-4.43112      -5.96939    2.60354       2  Ti         7.87698        74
+ 4.43112      -5.96939    2.60354       2  Ti         7.87698       229
+ 7.3852       -0.852771   2.60354       2  Ti         7.87698       199
+-2.95408       1.70554    7.42588       2  Ti         8.17185       142
+ 1.62075e-06  -3.41108    7.42588       2  Ti         8.17185       233
+ 2.95408       1.70554    7.42588       2  Ti         8.17185       330
+-4.43112       5.96938   -3.52057       1  O          8.22574        85
+-7.3852        0.852769  -3.52057       1  O          8.22574       107
+ 2.95408      -6.82216   -3.52057       1  O          8.22574       187
+ 7.3852        0.852769  -3.52057       1  O          8.22574       247
+-2.95408      -6.82216   -3.52057       1  O          8.22574        17
+ 4.43112       5.96938   -3.52057       1  O          8.22574       242
+-1.47704       4.26385   -7.04113       2  Ti         8.36299        90
+-4.43112      -0.852771  -7.04113       2  Ti         8.36299        12
+ 1.47704       4.26385   -7.04113       2  Ti         8.36299       271
+-2.95408      -3.41108   -7.04113       2  Ti         8.36299        15
+ 2.95408      -3.41108   -7.04113       2  Ti         8.36299       185
+ 4.43112      -0.852771  -7.04113       2  Ti         8.36299       170
+-1.47704       0.852769  -8.34291       1  O          8.51545        93
+ 8.10373e-07  -1.70554   -8.34291       1  O          8.51545       180
+ 1.47704       0.852769  -8.34291       1  O          8.51545       275
+ 4.81037e-06   8.52769    1.30177       1  O          8.62648       301
+ 7.3852       -4.26385    1.30177       1  O          8.62648       200
+-7.3852       -4.26385    1.30177       1  O          8.62648        69
+-1.47704       5.96938    6.12411       1  O          8.67871       115
+-5.90816      -1.70554    6.12411       1  O          8.67871        47
+ 1.47704       5.96938    6.12411       1  O          8.67871       303
+ 4.43112      -4.26385    6.12411       1  O          8.67871       208
+-4.43112      -4.26385    6.12411       1  O          8.67871        51
+ 5.90816      -1.70554    6.12411       1  O          8.67871       197
+-1.47704       4.26385    7.42588       2  Ti         8.6894        124
+-4.43112      -0.852771   7.42588       2  Ti         8.6894         48
+ 1.47704       4.26385    7.42588       2  Ti         8.68941       324
+-2.95408      -3.41108    7.42588       2  Ti         8.68941        52
+ 2.95408      -3.41108    7.42588       2  Ti         8.68941       222
+ 4.43112      -0.852771   7.42588       2  Ti         8.68941       205
+-7.38519       4.26385   -2.21879       2  Ti         8.81161       106
+-3.79255e-07  -8.5277    -2.21879       2  Ti         8.81162        21
+ 7.3852        4.26385   -2.21879       2  Ti         8.81162       245
+-4.43112       7.67492    0             2  Ti         8.86224       122
+ 4.43112      -7.67492    0             2  Ti         8.86224       232
+-8.86224       0          0             2  Ti         8.86224       160
+ 8.86224       0          0             2  Ti         8.86224       300
+-4.43112      -7.67492    0             2  Ti         8.86224        78
+ 4.43112       7.67492    0             2  Ti         8.86224       289
+-7.38519       4.26385    2.60354       2  Ti         8.91627       150
+-3.79255e-07  -8.5277     2.60354       2  Ti         8.91628        64
+ 7.3852        4.26385    2.60354       2  Ti         8.91628       292
+ 2.81037e-06   3.41108   -8.34291       1  O          9.0133        270
+-2.95408      -1.70554   -8.34291       1  O          9.0133          3
+ 2.95408      -1.70554   -8.34291       1  O          9.0133        169
+-2.95407       8.52769    1.30177       1  O          9.11826       113
+-8.86224      -1.70554    1.30177       1  O          9.11826        67
+ 5.90816      -6.82216    1.30177       1  O          9.11826       213
+ 8.86224      -1.70554    1.30177       1  O          9.11827       196
+ 2.95408       8.52769    1.30177       1  O          9.11827       285
+-5.90816      -6.82216    1.30177       1  O          9.11827        73
+-5.90816       3.41108    6.12411       1  O          9.16769       135
+-1.18963e-06  -6.82216    6.12411       1  O          9.16769        43
+ 5.90816       3.41108    6.12411       1  O          9.16769       290
+-5.90816       5.11662   -4.82234       2  Ti         9.18374        99
+-5.90816       5.11662    4.82234       2  Ti         9.18374       139
+ 5.90816      -5.11662   -4.82234       2  Ti         9.18374       177
+ 5.90816      -5.11662    4.82234       2  Ti         9.18374       215
+-7.3852        2.55831   -4.82234       2  Ti         9.18374       110
+-7.3852        2.55831    4.82234       2  Ti         9.18374       155
+ 7.3852       -2.55831   -4.82234       2  Ti         9.18374       166
+ 7.3852       -2.55831    4.82234       2  Ti         9.18374       202
+-1.47704       7.67492   -4.82234       2  Ti         9.18374        84
+-1.47704       7.67492    4.82234       2  Ti         9.18374       117
+ 1.47704      -7.67492   -4.82234       2  Ti         9.18374       195
+ 1.47704      -7.67492    4.82234       2  Ti         9.18374       239
+-7.3852       -2.55831   -4.82234       2  Ti         9.18374        28
+-7.3852       -2.55831    4.82234       2  Ti         9.18374        71
+ 7.3852        2.55831   -4.82234       2  Ti         9.18374       249
+ 7.3852        2.55831    4.82234       2  Ti         9.18374       298
+ 1.47704       7.67492   -4.82234       2  Ti         9.18374       254
+ 1.47704       7.67492    4.82234       2  Ti         9.18374       306
+-1.47704      -7.67492   -4.82234       2  Ti         9.18374        22
+-1.47704      -7.67492    4.82234       2  Ti         9.18374        65
+-5.90816      -5.11662   -4.82234       2  Ti         9.18374        31
+-5.90816      -5.11662    4.82234       2  Ti         9.18374        75
+ 5.90816       5.11662   -4.82234       2  Ti         9.18374       246
+ 5.90816       5.11662    4.82234       2  Ti         9.18374       293
+ 4.81037e-06   8.52769   -3.52057       1  O          9.22583       250
+ 7.3852       -4.26385   -3.52057       1  O          9.22583       164
+-7.3852       -4.26385   -3.52057       1  O          9.22583        25
+-5.90815       6.82215   -2.21879       2  Ti         9.29361        95
+-8.86223       1.70554   -2.21879       2  Ti         9.29361       112
+ 2.95408      -8.5277    -2.21879       2  Ti         9.29361       194
+-2.95408      -8.5277    -2.21879       2  Ti         9.29361        32
+ 5.90816       6.82215   -2.21879       2  Ti         9.29361       243
+ 8.86224       1.70554   -2.21879       2  Ti         9.29361       248
+-4.43111       4.26385   -7.04113       2  Ti         9.34841        98
+-5.90816       1.70554   -7.04113       2  Ti         9.34841       109
+-1.47704      -5.96939   -7.04113       2  Ti         9.34841        19
+ 1.47704      -5.96939   -7.04113       2  Ti         9.34841       193
+ 4.43112       4.26385   -7.04113       2  Ti         9.34841       258
+ 5.90816       1.70554   -7.04113       2  Ti         9.34841       263
+-5.90815       6.82215    2.60354       2  Ti         9.3929        134
+-8.86223       1.70554    2.60354       2  Ti         9.3929        159
+ 2.95408      -8.5277     2.60354       2  Ti         9.3929        238
+-2.95408      -8.5277     2.60354       2  Ti         9.3929         77
+ 5.90816       6.82215    2.60354       2  Ti         9.3929        288
+ 8.86224       1.70554    2.60354       2  Ti         9.3929        297
+-2.95408       3.41108   -8.34291       1  O          9.48504        89
+-4.43112       0.852769  -8.34291       1  O          9.48505       102
+ 1.47704      -4.26385   -8.34291       1  O          9.48505       184
+-1.47704      -4.26385   -8.34291       1  O          9.48505         6
+ 2.95408       3.41108   -8.34291       1  O          9.48505       257
+ 4.43112       0.852769  -8.34291       1  O          9.48505       262
+-7.38519       5.96938    1.30177       1  O          9.58485       133
+-8.86224       3.41108    1.30177       1  O          9.58485       149
+ 1.47704      -9.38046    1.30177       1  O          9.58485       237
+-1.47704      -9.38046    1.30177       1  O          9.58485        63
+ 8.86224       3.41108    1.30177       1  O          9.58485       284
+ 7.3852        5.96938    1.30177       1  O          9.58485       283
+-4.43112       5.96938    6.12411       1  O          9.63188       119
+-7.3852        0.852769   6.12411       1  O          9.63188       151
+ 2.95408      -6.82216    6.12411       1  O          9.63188       227
+ 7.3852        0.852769   6.12411       1  O          9.63188       295
+-2.95408      -6.82216    6.12411       1  O          9.63188        57
+ 4.43112       5.96938    6.12411       1  O          9.63188       286
+-4.43111       4.26385    7.42588       2  Ti         9.64152       136
+-5.90816       1.70554    7.42588       2  Ti         9.64152       152
+-1.47704      -5.96939    7.42588       2  Ti         9.64152        58
+ 1.47704      -5.96939    7.42588       2  Ti         9.64152       235
+ 4.43112       4.26385    7.42588       2  Ti         9.64152       309
+ 5.90816       1.70554    7.42588       2  Ti         9.64152       315
+ 0             0         -9.64468       2  Ti         9.64468       282
+ 0             0          9.64468       2  Ti         9.64468       339
+-2.95407       8.52769   -3.52057       1  O          9.68723        81
+-8.86224      -1.70554   -3.52057       1  O          9.68723        23
+ 5.90816      -6.82216   -3.52057       1  O          9.68724       175
+ 8.86224      -1.70554   -3.52057       1  O          9.68724       161
+ 2.95408       8.52769   -3.52057       1  O          9.68724       241
+-5.90816      -6.82216   -3.52057       1  O          9.68724        29
+-1.47703       9.38046   -2.21879       2  Ti         9.75181        82
+-8.86224      -3.41108   -2.21879       2  Ti         9.75181        33
+ 1.47705       9.38046   -2.21879       2  Ti         9.75181       251
+-7.3852       -5.96939   -2.21879       2  Ti         9.75181        34
+ 7.3852       -5.96939   -2.21879       2  Ti         9.75181       176
+ 8.86224      -3.41108   -2.21879       2  Ti         9.75181       165
+ 5.62075e-06   6.82215   -7.04113       2  Ti         9.80405       267
+-5.90816      -3.41108   -7.04113       2  Ti         9.80405        27
+ 5.90816      -3.41108   -7.04113       2  Ti         9.80405       173
+-1.47703       9.38046    2.60354       2  Ti         9.84648       114
+-8.86224      -3.41108    2.60354       2  Ti         9.84648        79
+ 1.47705       9.38046    2.60354       2  Ti         9.84648       302
+-7.3852       -5.96939    2.60354       2  Ti         9.84648        80
+ 7.3852       -5.96939    2.60354       2  Ti         9.84648       214
+ 8.86224      -3.41108    2.60354       2  Ti         9.84648       201
+END
diff --git a/notebooks/test/mp-1215/POSCAR b/notebooks/test/mp-1215/POSCAR
new file mode 100644
index 00000000..9d88d5ea
--- /dev/null
+++ b/notebooks/test/mp-1215/POSCAR
@@ -0,0 +1,11 @@
+Ti2 O1
+1.0
+   2.9540794400000001    0.0000000000000000   -0.0000000000000000
+  -1.4770387199999999    2.5583081299999999   -0.0000000000000000
+   0.0000000000000000    0.0000000000000000    4.8223386300000000
+Ti O
+2 1
+direct
+   0.3333330000000000    0.6666670000000000    0.7300537600000000 Ti
+   0.6666670000000000    0.3333330000000000    0.2699462400000000 Ti
+   0.0000000000000000   -0.0000000000000000    0.0000000000000000 O
diff --git a/notebooks/test/mp-1215/XSpectra/002_O/dipole1/weight.txt b/notebooks/test/mp-1215/XSpectra/002_O/dipole1/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-1215/XSpectra/002_O/dipole1/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-1215/XSpectra/002_O/dipole1/xanes.in b/notebooks/test/mp-1215/XSpectra/002_O/dipole1/xanes.in
new file mode 100644
index 00000000..4f1fbebf
--- /dev/null
+++ b/notebooks/test/mp-1215/XSpectra/002_O/dipole1/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 2
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 1
+    xepsilon(2) = 0
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 3 0 0 0
diff --git a/notebooks/test/mp-1215/XSpectra/002_O/dipole2/weight.txt b/notebooks/test/mp-1215/XSpectra/002_O/dipole2/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-1215/XSpectra/002_O/dipole2/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-1215/XSpectra/002_O/dipole2/xanes.in b/notebooks/test/mp-1215/XSpectra/002_O/dipole2/xanes.in
new file mode 100644
index 00000000..31930714
--- /dev/null
+++ b/notebooks/test/mp-1215/XSpectra/002_O/dipole2/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 2
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 1
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 3 0 0 0
diff --git a/notebooks/test/mp-1215/XSpectra/002_O/dipole3/weight.txt b/notebooks/test/mp-1215/XSpectra/002_O/dipole3/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-1215/XSpectra/002_O/dipole3/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-1215/XSpectra/002_O/dipole3/xanes.in b/notebooks/test/mp-1215/XSpectra/002_O/dipole3/xanes.in
new file mode 100644
index 00000000..8d279603
--- /dev/null
+++ b/notebooks/test/mp-1215/XSpectra/002_O/dipole3/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 2
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 0
+    xepsilon(3) = 1
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 3 0 0 0
diff --git a/notebooks/test/mp-1215/XSpectra/002_O/es.in b/notebooks/test/mp-1215/XSpectra/002_O/es.in
new file mode 100644
index 00000000..e7f26d71
--- /dev/null
+++ b/notebooks/test/mp-1215/XSpectra/002_O/es.in
@@ -0,0 +1,130 @@
+&CONTROL
+  pseudo_dir = '../',
+  restart_mode = 'from_scratch',
+/
+&SYSTEM
+  degauss = 0.002,
+  ecutrho = 320,
+  ecutwfc = 40,
+  nspin = 1,
+  occupations = 'smearing',
+  smearing = 'gauss',
+  ibrav = 0,
+  nat = 96,
+  ntyp = 3,
+/
+&ELECTRONS
+  conv_thr = 9.6d-09,
+  mixing_beta = 0.4,
+/
+&IONS
+/
+&CELL
+/
+ATOMIC_SPECIES
+  O  15.9994 O.upf
+  O+  15.9994 O.fch.upf
+  Ti  47.8670 Ti.upf
+ATOMIC_POSITIONS crystal
+  Ti 0.083333 0.166667 0.365027
+  Ti 0.166667 0.083333 0.134973
+  Ti 0.083333 0.166667 0.865027
+  Ti 0.166667 0.083333 0.634973
+  Ti 0.083333 0.416667 0.365027
+  Ti 0.166667 0.333333 0.134973
+  Ti 0.083333 0.416667 0.865027
+  Ti 0.166667 0.333333 0.634973
+  Ti 0.083333 0.666667 0.365027
+  Ti 0.166667 0.583333 0.134973
+  Ti 0.083333 0.666667 0.865027
+  Ti 0.166667 0.583333 0.634973
+  Ti 0.083333 0.916667 0.365027
+  Ti 0.166667 0.833333 0.134973
+  Ti 0.083333 0.916667 0.865027
+  Ti 0.166667 0.833333 0.634973
+  Ti 0.333333 0.166667 0.365027
+  Ti 0.416667 0.083333 0.134973
+  Ti 0.333333 0.166667 0.865027
+  Ti 0.416667 0.083333 0.634973
+  Ti 0.333333 0.416667 0.365027
+  Ti 0.416667 0.333333 0.134973
+  Ti 0.333333 0.416667 0.865027
+  Ti 0.416667 0.333333 0.634973
+  Ti 0.333333 0.666667 0.365027
+  Ti 0.416667 0.583333 0.134973
+  Ti 0.333333 0.666667 0.865027
+  Ti 0.416667 0.583333 0.634973
+  Ti 0.333333 0.916667 0.365027
+  Ti 0.416667 0.833333 0.134973
+  Ti 0.333333 0.916667 0.865027
+  Ti 0.416667 0.833333 0.634973
+  Ti 0.583333 0.166667 0.365027
+  Ti 0.666667 0.083333 0.134973
+  Ti 0.583333 0.166667 0.865027
+  Ti 0.666667 0.083333 0.634973
+  Ti 0.583333 0.416667 0.365027
+  Ti 0.666667 0.333333 0.134973
+  Ti 0.583333 0.416667 0.865027
+  Ti 0.666667 0.333333 0.634973
+  Ti 0.583333 0.666667 0.365027
+  Ti 0.666667 0.583333 0.134973
+  Ti 0.583333 0.666667 0.865027
+  Ti 0.666667 0.583333 0.634973
+  Ti 0.583333 0.916667 0.365027
+  Ti 0.666667 0.833333 0.134973
+  Ti 0.583333 0.916667 0.865027
+  Ti 0.666667 0.833333 0.634973
+  Ti 0.833333 0.166667 0.365027
+  Ti 0.916667 0.083333 0.134973
+  Ti 0.833333 0.166667 0.865027
+  Ti 0.916667 0.083333 0.634973
+  Ti 0.833333 0.416667 0.365027
+  Ti 0.916667 0.333333 0.134973
+  Ti 0.833333 0.416667 0.865027
+  Ti 0.916667 0.333333 0.634973
+  Ti 0.833333 0.666667 0.365027
+  Ti 0.916667 0.583333 0.134973
+  Ti 0.833333 0.666667 0.865027
+  Ti 0.916667 0.583333 0.634973
+  Ti 0.833333 0.916667 0.365027
+  Ti 0.916667 0.833333 0.134973
+  Ti 0.833333 0.916667 0.865027
+  Ti 0.916667 0.833333 0.634973
+  O+ 0.000000 0.000000 0.000000
+  O 0.000000 0.000000 0.500000
+  O -0.000000 0.250000 0.000000
+  O -0.000000 0.250000 0.500000
+  O -0.000000 0.500000 0.000000
+  O -0.000000 0.500000 0.500000
+  O -0.000000 0.750000 0.000000
+  O -0.000000 0.750000 0.500000
+  O 0.250000 0.000000 0.000000
+  O 0.250000 0.000000 0.500000
+  O 0.250000 0.250000 0.000000
+  O 0.250000 0.250000 0.500000
+  O 0.250000 0.500000 0.000000
+  O 0.250000 0.500000 0.500000
+  O 0.250000 0.750000 0.000000
+  O 0.250000 0.750000 0.500000
+  O 0.500000 0.000000 0.000000
+  O 0.500000 0.000000 0.500000
+  O 0.500000 0.250000 0.000000
+  O 0.500000 0.250000 0.500000
+  O 0.500000 0.500000 0.000000
+  O 0.500000 0.500000 0.500000
+  O 0.500000 0.750000 0.000000
+  O 0.500000 0.750000 0.500000
+  O 0.750000 0.000000 0.000000
+  O 0.750000 0.000000 0.500000
+  O 0.750000 0.250000 0.000000
+  O 0.750000 0.250000 0.500000
+  O 0.750000 0.500000 0.000000
+  O 0.750000 0.500000 0.500000
+  O 0.750000 0.750000 0.000000
+  O 0.750000 0.750000 0.500000
+K_POINTS automatic
+  1 1 1 0 0 0
+CELL_PARAMETERS angstrom
+  11.816318 0.000000 -0.000000
+  -5.908155 10.233233 -0.000000
+  0.000000 0.000000 9.644677
\ No newline at end of file
diff --git a/notebooks/test/mp-1215/XSpectra/GS/gs.in b/notebooks/test/mp-1215/XSpectra/GS/gs.in
new file mode 100644
index 00000000..846904ac
--- /dev/null
+++ b/notebooks/test/mp-1215/XSpectra/GS/gs.in
@@ -0,0 +1,129 @@
+&CONTROL
+  pseudo_dir = '../',
+  restart_mode = 'from_scratch',
+/
+&SYSTEM
+  degauss = 0.002,
+  ecutrho = 320,
+  ecutwfc = 40,
+  nspin = 1,
+  occupations = 'smearing',
+  smearing = 'gauss',
+  ibrav = 0,
+  nat = 96,
+  ntyp = 2,
+/
+&ELECTRONS
+  conv_thr = 9.6d-09,
+  mixing_beta = 0.4,
+/
+&IONS
+/
+&CELL
+/
+ATOMIC_SPECIES
+  O  15.9994 O.upf
+  Ti  47.8670 Ti.upf
+ATOMIC_POSITIONS crystal
+  Ti 0.083333 0.166667 0.365027
+  Ti 0.166667 0.083333 0.134973
+  Ti 0.083333 0.166667 0.865027
+  Ti 0.166667 0.083333 0.634973
+  Ti 0.083333 0.416667 0.365027
+  Ti 0.166667 0.333333 0.134973
+  Ti 0.083333 0.416667 0.865027
+  Ti 0.166667 0.333333 0.634973
+  Ti 0.083333 0.666667 0.365027
+  Ti 0.166667 0.583333 0.134973
+  Ti 0.083333 0.666667 0.865027
+  Ti 0.166667 0.583333 0.634973
+  Ti 0.083333 0.916667 0.365027
+  Ti 0.166667 0.833333 0.134973
+  Ti 0.083333 0.916667 0.865027
+  Ti 0.166667 0.833333 0.634973
+  Ti 0.333333 0.166667 0.365027
+  Ti 0.416667 0.083333 0.134973
+  Ti 0.333333 0.166667 0.865027
+  Ti 0.416667 0.083333 0.634973
+  Ti 0.333333 0.416667 0.365027
+  Ti 0.416667 0.333333 0.134973
+  Ti 0.333333 0.416667 0.865027
+  Ti 0.416667 0.333333 0.634973
+  Ti 0.333333 0.666667 0.365027
+  Ti 0.416667 0.583333 0.134973
+  Ti 0.333333 0.666667 0.865027
+  Ti 0.416667 0.583333 0.634973
+  Ti 0.333333 0.916667 0.365027
+  Ti 0.416667 0.833333 0.134973
+  Ti 0.333333 0.916667 0.865027
+  Ti 0.416667 0.833333 0.634973
+  Ti 0.583333 0.166667 0.365027
+  Ti 0.666667 0.083333 0.134973
+  Ti 0.583333 0.166667 0.865027
+  Ti 0.666667 0.083333 0.634973
+  Ti 0.583333 0.416667 0.365027
+  Ti 0.666667 0.333333 0.134973
+  Ti 0.583333 0.416667 0.865027
+  Ti 0.666667 0.333333 0.634973
+  Ti 0.583333 0.666667 0.365027
+  Ti 0.666667 0.583333 0.134973
+  Ti 0.583333 0.666667 0.865027
+  Ti 0.666667 0.583333 0.634973
+  Ti 0.583333 0.916667 0.365027
+  Ti 0.666667 0.833333 0.134973
+  Ti 0.583333 0.916667 0.865027
+  Ti 0.666667 0.833333 0.634973
+  Ti 0.833333 0.166667 0.365027
+  Ti 0.916667 0.083333 0.134973
+  Ti 0.833333 0.166667 0.865027
+  Ti 0.916667 0.083333 0.634973
+  Ti 0.833333 0.416667 0.365027
+  Ti 0.916667 0.333333 0.134973
+  Ti 0.833333 0.416667 0.865027
+  Ti 0.916667 0.333333 0.634973
+  Ti 0.833333 0.666667 0.365027
+  Ti 0.916667 0.583333 0.134973
+  Ti 0.833333 0.666667 0.865027
+  Ti 0.916667 0.583333 0.634973
+  Ti 0.833333 0.916667 0.365027
+  Ti 0.916667 0.833333 0.134973
+  Ti 0.833333 0.916667 0.865027
+  Ti 0.916667 0.833333 0.634973
+  O 0.000000 0.000000 0.000000
+  O 0.000000 0.000000 0.500000
+  O -0.000000 0.250000 0.000000
+  O -0.000000 0.250000 0.500000
+  O -0.000000 0.500000 0.000000
+  O -0.000000 0.500000 0.500000
+  O -0.000000 0.750000 0.000000
+  O -0.000000 0.750000 0.500000
+  O 0.250000 0.000000 0.000000
+  O 0.250000 0.000000 0.500000
+  O 0.250000 0.250000 0.000000
+  O 0.250000 0.250000 0.500000
+  O 0.250000 0.500000 0.000000
+  O 0.250000 0.500000 0.500000
+  O 0.250000 0.750000 0.000000
+  O 0.250000 0.750000 0.500000
+  O 0.500000 0.000000 0.000000
+  O 0.500000 0.000000 0.500000
+  O 0.500000 0.250000 0.000000
+  O 0.500000 0.250000 0.500000
+  O 0.500000 0.500000 0.000000
+  O 0.500000 0.500000 0.500000
+  O 0.500000 0.750000 0.000000
+  O 0.500000 0.750000 0.500000
+  O 0.750000 0.000000 0.000000
+  O 0.750000 0.000000 0.500000
+  O 0.750000 0.250000 0.000000
+  O 0.750000 0.250000 0.500000
+  O 0.750000 0.500000 0.000000
+  O 0.750000 0.500000 0.500000
+  O 0.750000 0.750000 0.000000
+  O 0.750000 0.750000 0.500000
+K_POINTS automatic
+  1 1 1 0 0 0
+CELL_PARAMETERS angstrom
+  11.816318 0.000000 -0.000000
+  -5.908155 10.233233 -0.000000
+  0.000000 0.000000 9.644677
\ No newline at end of file
diff --git a/notebooks/test/mp-1215/multiplicity.json b/notebooks/test/mp-1215/multiplicity.json
new file mode 100644
index 00000000..86035515
--- /dev/null
+++ b/notebooks/test/mp-1215/multiplicity.json
@@ -0,0 +1,4 @@
+{
+    "0": 2,
+    "2": 1
+}
\ No newline at end of file
diff --git a/notebooks/test/mp-1840/FDMNES/Ti/Ti_in.txt b/notebooks/test/mp-1840/FDMNES/Ti/Ti_in.txt
new file mode 100644
index 00000000..f6422671
--- /dev/null
+++ b/notebooks/test/mp-1840/FDMNES/Ti/Ti_in.txt
@@ -0,0 +1,59 @@
+Filout
+  Ti
+
+Range
+  -5. 0.2 60.
+
+Radius
+  5.0
+
+Energpho
+
+Memory_save
+
+Quadrupole
+
+Spinorbit
+
+SCF
+
+Full_atom
+
+Perdew
+
+Crystal 
+5.1491 5.4591 9.1942 90.0 90.0 90.0
+  22 0.1379 0.4026 0.6290
+  22 0.6379 0.5974 0.8710
+  22 0.3621 0.9026 0.3710
+  22 0.8621 0.0974 0.1290
+  22 0.8621 0.5974 0.3710
+  22 0.3621 0.4026 0.1290
+  22 0.6379 0.0974 0.6290
+  22 0.1379 0.9026 0.8710
+  8 0.4647 0.3900 0.7303
+  8 0.9647 0.6100 0.7697
+  8 0.0353 0.8900 0.2697
+  8 0.5353 0.1100 0.2303
+  8 0.5353 0.6100 0.2697
+  8 0.0353 0.3900 0.2303
+  8 0.9647 0.1100 0.7303
+  8 0.4647 0.8900 0.7697
+  8 0.8166 0.8512 0.9895
+  8 0.3166 0.1488 0.5105
+  8 0.6834 0.3512 0.0105
+  8 0.1834 0.6488 0.4895
+  8 0.1834 0.1488 0.0105
+  8 0.6834 0.8512 0.4895
+  8 0.3166 0.6488 0.9895
+  8 0.8166 0.3512 0.5105
+
+Z_Absorber
+  22
+
+Edge 
+  K
+
+Convolution 
+
+End
\ No newline at end of file
diff --git a/notebooks/test/mp-1840/POSCAR b/notebooks/test/mp-1840/POSCAR
new file mode 100644
index 00000000..a91327b3
--- /dev/null
+++ b/notebooks/test/mp-1840/POSCAR
@@ -0,0 +1,32 @@
+Ti8 O16
+1.0
+   5.1491190800000002    0.0000000000000000    0.0000000000000000
+   0.0000000000000000    5.4591221900000004    0.0000000000000000
+   0.0000000000000000    0.0000000000000000    9.1942032999999999
+Ti O
+8 16
+direct
+   0.1379105100000000    0.4025823800000000    0.6289694900000000 Ti
+   0.6379105100000000    0.5974176200000000    0.8710305100000000 Ti
+   0.3620894900000000    0.9025823800000000    0.3710305100000000 Ti
+   0.8620894900000000    0.0974176200000000    0.1289694900000000 Ti
+   0.8620894900000000    0.5974176200000000    0.3710305100000000 Ti
+   0.3620894900000000    0.4025823800000000    0.1289694900000000 Ti
+   0.6379105100000000    0.0974176200000000    0.6289694900000000 Ti
+   0.1379105100000000    0.9025823800000000    0.8710305100000000 Ti
+   0.4647101200000000    0.3899939800000000    0.7302900400000000 O
+   0.9647101200000000    0.6100060200000000    0.7697099600000000 O
+   0.0352898800000000    0.8899939800000001    0.2697099600000000 O
+   0.5352898800000000    0.1100060200000000    0.2302900400000000 O
+   0.5352898800000000    0.6100060200000000    0.2697099600000000 O
+   0.0352898800000000    0.3899939800000000    0.2302900400000000 O
+   0.9647101200000000    0.1100060200000000    0.7302900400000000 O
+   0.4647101200000000    0.8899939800000001    0.7697099600000000 O
+   0.8166313300000000    0.8511885900000000    0.9895205300000001 O
+   0.3166313300000000    0.1488114100000000    0.5104794700000000 O
+   0.6833686700000000    0.3511885900000000    0.0104794700000000 O
+   0.1833686700000000    0.6488114100000000    0.4895205300000000 O
+   0.1833686700000000    0.1488114100000000    0.0104794700000000 O
+   0.6833686700000000    0.8511885900000000    0.4895205300000000 O
+   0.3166313300000000    0.6488114100000000    0.9895205300000001 O
+   0.8166313300000000    0.3511885900000000    0.5104794700000000 O
diff --git a/notebooks/test/mp-1840/XSpectra/008_O/dipole1/weight.txt b/notebooks/test/mp-1840/XSpectra/008_O/dipole1/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-1840/XSpectra/008_O/dipole1/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-1840/XSpectra/008_O/dipole1/xanes.in b/notebooks/test/mp-1840/XSpectra/008_O/dipole1/xanes.in
new file mode 100644
index 00000000..4f1fbebf
--- /dev/null
+++ b/notebooks/test/mp-1840/XSpectra/008_O/dipole1/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 2
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 1
+    xepsilon(2) = 0
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 3 0 0 0
diff --git a/notebooks/test/mp-1840/XSpectra/008_O/dipole2/weight.txt b/notebooks/test/mp-1840/XSpectra/008_O/dipole2/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-1840/XSpectra/008_O/dipole2/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-1840/XSpectra/008_O/dipole2/xanes.in b/notebooks/test/mp-1840/XSpectra/008_O/dipole2/xanes.in
new file mode 100644
index 00000000..31930714
--- /dev/null
+++ b/notebooks/test/mp-1840/XSpectra/008_O/dipole2/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 2
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 1
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 3 0 0 0
diff --git a/notebooks/test/mp-1840/XSpectra/008_O/dipole3/weight.txt b/notebooks/test/mp-1840/XSpectra/008_O/dipole3/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-1840/XSpectra/008_O/dipole3/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-1840/XSpectra/008_O/dipole3/xanes.in b/notebooks/test/mp-1840/XSpectra/008_O/dipole3/xanes.in
new file mode 100644
index 00000000..8d279603
--- /dev/null
+++ b/notebooks/test/mp-1840/XSpectra/008_O/dipole3/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 2
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 0
+    xepsilon(3) = 1
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 3 0 0 0
diff --git a/notebooks/test/mp-1840/XSpectra/008_O/es.in b/notebooks/test/mp-1840/XSpectra/008_O/es.in
new file mode 100644
index 00000000..828216ad
--- /dev/null
+++ b/notebooks/test/mp-1840/XSpectra/008_O/es.in
@@ -0,0 +1,130 @@
+&CONTROL
+  pseudo_dir = '../',
+  restart_mode = 'from_scratch',
+/
+&SYSTEM
+  degauss = 0.002,
+  ecutrho = 320,
+  ecutwfc = 40,
+  nspin = 1,
+  occupations = 'smearing',
+  smearing = 'gauss',
+  ibrav = 0,
+  nat = 96,
+  ntyp = 3,
+/
+&ELECTRONS
+  conv_thr = 9.6d-09,
+  mixing_beta = 0.4,
+/
+&IONS
+/
+&CELL
+/
+ATOMIC_SPECIES
+  O  15.9994 O.upf
+  O+  15.9994 O.fch.upf
+  Ti  47.8670 Ti.upf
+ATOMIC_POSITIONS crystal
+  Ti 0.068955 0.201291 0.628969
+  Ti 0.318955 0.298709 0.871031
+  Ti 0.181045 0.451291 0.371031
+  Ti 0.431045 0.048709 0.128969
+  Ti 0.431045 0.298709 0.371031
+  Ti 0.181045 0.201291 0.128969
+  Ti 0.318955 0.048709 0.628969
+  Ti 0.068955 0.451291 0.871031
+  Ti 0.068955 0.701291 0.628969
+  Ti 0.318955 0.798709 0.871031
+  Ti 0.181045 0.951291 0.371031
+  Ti 0.431045 0.548709 0.128969
+  Ti 0.431045 0.798709 0.371031
+  Ti 0.181045 0.701291 0.128969
+  Ti 0.318955 0.548709 0.628969
+  Ti 0.068955 0.951291 0.871031
+  Ti 0.568955 0.201291 0.628969
+  Ti 0.818955 0.298709 0.871031
+  Ti 0.681045 0.451291 0.371031
+  Ti 0.931045 0.048709 0.128969
+  Ti 0.931045 0.298709 0.371031
+  Ti 0.681045 0.201291 0.128969
+  Ti 0.818955 0.048709 0.628969
+  Ti 0.568955 0.451291 0.871031
+  Ti 0.568955 0.701291 0.628969
+  Ti 0.818955 0.798709 0.871031
+  Ti 0.681045 0.951291 0.371031
+  Ti 0.931045 0.548709 0.128969
+  Ti 0.931045 0.798709 0.371031
+  Ti 0.681045 0.701291 0.128969
+  Ti 0.818955 0.548709 0.628969
+  Ti 0.568955 0.951291 0.871031
+  O+ 0.232355 0.194997 0.730290
+  O 0.482355 0.305003 0.769710
+  O 0.017645 0.444997 0.269710
+  O 0.267645 0.055003 0.230290
+  O 0.267645 0.305003 0.269710
+  O 0.017645 0.194997 0.230290
+  O 0.482355 0.055003 0.730290
+  O 0.232355 0.444997 0.769710
+  O 0.408316 0.425594 0.989521
+  O 0.158316 0.074406 0.510479
+  O 0.341684 0.175594 0.010479
+  O 0.091684 0.324406 0.489521
+  O 0.091684 0.074406 0.010479
+  O 0.341684 0.425594 0.489521
+  O 0.158316 0.324406 0.989521
+  O 0.408316 0.175594 0.510479
+  O 0.232355 0.694997 0.730290
+  O 0.482355 0.805003 0.769710
+  O 0.017645 0.944997 0.269710
+  O 0.267645 0.555003 0.230290
+  O 0.267645 0.805003 0.269710
+  O 0.017645 0.694997 0.230290
+  O 0.482355 0.555003 0.730290
+  O 0.232355 0.944997 0.769710
+  O 0.408316 0.925594 0.989521
+  O 0.158316 0.574406 0.510479
+  O 0.341684 0.675594 0.010479
+  O 0.091684 0.824406 0.489521
+  O 0.091684 0.574406 0.010479
+  O 0.341684 0.925594 0.489521
+  O 0.158316 0.824406 0.989521
+  O 0.408316 0.675594 0.510479
+  O 0.732355 0.194997 0.730290
+  O 0.982355 0.305003 0.769710
+  O 0.517645 0.444997 0.269710
+  O 0.767645 0.055003 0.230290
+  O 0.767645 0.305003 0.269710
+  O 0.517645 0.194997 0.230290
+  O 0.982355 0.055003 0.730290
+  O 0.732355 0.444997 0.769710
+  O 0.908316 0.425594 0.989521
+  O 0.658316 0.074406 0.510479
+  O 0.841684 0.175594 0.010479
+  O 0.591684 0.324406 0.489521
+  O 0.591684 0.074406 0.010479
+  O 0.841684 0.425594 0.489521
+  O 0.658316 0.324406 0.989521
+  O 0.908316 0.175594 0.510479
+  O 0.732355 0.694997 0.730290
+  O 0.982355 0.805003 0.769710
+  O 0.517645 0.944997 0.269710
+  O 0.767645 0.555003 0.230290
+  O 0.767645 0.805003 0.269710
+  O 0.517645 0.694997 0.230290
+  O 0.982355 0.555003 0.730290
+  O 0.732355 0.944997 0.769710
+  O 0.908316 0.925594 0.989521
+  O 0.658316 0.574406 0.510479
+  O 0.841684 0.675594 0.010479
+  O 0.591684 0.824406 0.489521
+  O 0.591684 0.574406 0.010479
+  O 0.841684 0.925594 0.489521
+  O 0.658316 0.824406 0.989521
+  O 0.908316 0.675594 0.510479
+K_POINTS automatic
+  1 1 1 0 0 0
+CELL_PARAMETERS angstrom
+  10.298238 0.000000 0.000000
+  0.000000 10.918244 0.000000
+  0.000000 0.000000 9.194203
\ No newline at end of file
diff --git a/notebooks/test/mp-1840/XSpectra/016_O/dipole1/weight.txt b/notebooks/test/mp-1840/XSpectra/016_O/dipole1/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-1840/XSpectra/016_O/dipole1/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-1840/XSpectra/016_O/dipole1/xanes.in b/notebooks/test/mp-1840/XSpectra/016_O/dipole1/xanes.in
new file mode 100644
index 00000000..4f1fbebf
--- /dev/null
+++ b/notebooks/test/mp-1840/XSpectra/016_O/dipole1/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 2
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 1
+    xepsilon(2) = 0
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 3 0 0 0
diff --git a/notebooks/test/mp-1840/XSpectra/016_O/dipole2/weight.txt b/notebooks/test/mp-1840/XSpectra/016_O/dipole2/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-1840/XSpectra/016_O/dipole2/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-1840/XSpectra/016_O/dipole2/xanes.in b/notebooks/test/mp-1840/XSpectra/016_O/dipole2/xanes.in
new file mode 100644
index 00000000..31930714
--- /dev/null
+++ b/notebooks/test/mp-1840/XSpectra/016_O/dipole2/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 2
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 1
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 3 0 0 0
diff --git a/notebooks/test/mp-1840/XSpectra/016_O/dipole3/weight.txt b/notebooks/test/mp-1840/XSpectra/016_O/dipole3/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-1840/XSpectra/016_O/dipole3/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-1840/XSpectra/016_O/dipole3/xanes.in b/notebooks/test/mp-1840/XSpectra/016_O/dipole3/xanes.in
new file mode 100644
index 00000000..8d279603
--- /dev/null
+++ b/notebooks/test/mp-1840/XSpectra/016_O/dipole3/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 2
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 0
+    xepsilon(3) = 1
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 3 0 0 0
diff --git a/notebooks/test/mp-1840/XSpectra/016_O/es.in b/notebooks/test/mp-1840/XSpectra/016_O/es.in
new file mode 100644
index 00000000..7c10118c
--- /dev/null
+++ b/notebooks/test/mp-1840/XSpectra/016_O/es.in
@@ -0,0 +1,130 @@
+&CONTROL
+  pseudo_dir = '../',
+  restart_mode = 'from_scratch',
+/
+&SYSTEM
+  degauss = 0.002,
+  ecutrho = 320,
+  ecutwfc = 40,
+  nspin = 1,
+  occupations = 'smearing',
+  smearing = 'gauss',
+  ibrav = 0,
+  nat = 96,
+  ntyp = 3,
+/
+&ELECTRONS
+  conv_thr = 9.6d-09,
+  mixing_beta = 0.4,
+/
+&IONS
+/
+&CELL
+/
+ATOMIC_SPECIES
+  O  15.9994 O.upf
+  O+  15.9994 O.fch.upf
+  Ti  47.8670 Ti.upf
+ATOMIC_POSITIONS crystal
+  Ti 0.068955 0.201291 0.628969
+  Ti 0.318955 0.298709 0.871031
+  Ti 0.181045 0.451291 0.371031
+  Ti 0.431045 0.048709 0.128969
+  Ti 0.431045 0.298709 0.371031
+  Ti 0.181045 0.201291 0.128969
+  Ti 0.318955 0.048709 0.628969
+  Ti 0.068955 0.451291 0.871031
+  Ti 0.068955 0.701291 0.628969
+  Ti 0.318955 0.798709 0.871031
+  Ti 0.181045 0.951291 0.371031
+  Ti 0.431045 0.548709 0.128969
+  Ti 0.431045 0.798709 0.371031
+  Ti 0.181045 0.701291 0.128969
+  Ti 0.318955 0.548709 0.628969
+  Ti 0.068955 0.951291 0.871031
+  Ti 0.568955 0.201291 0.628969
+  Ti 0.818955 0.298709 0.871031
+  Ti 0.681045 0.451291 0.371031
+  Ti 0.931045 0.048709 0.128969
+  Ti 0.931045 0.298709 0.371031
+  Ti 0.681045 0.201291 0.128969
+  Ti 0.818955 0.048709 0.628969
+  Ti 0.568955 0.451291 0.871031
+  Ti 0.568955 0.701291 0.628969
+  Ti 0.818955 0.798709 0.871031
+  Ti 0.681045 0.951291 0.371031
+  Ti 0.931045 0.548709 0.128969
+  Ti 0.931045 0.798709 0.371031
+  Ti 0.681045 0.701291 0.128969
+  Ti 0.818955 0.548709 0.628969
+  Ti 0.568955 0.951291 0.871031
+  O 0.232355 0.194997 0.730290
+  O 0.482355 0.305003 0.769710
+  O 0.017645 0.444997 0.269710
+  O 0.267645 0.055003 0.230290
+  O 0.267645 0.305003 0.269710
+  O 0.017645 0.194997 0.230290
+  O 0.482355 0.055003 0.730290
+  O 0.232355 0.444997 0.769710
+  O+ 0.408316 0.425594 0.989521
+  O 0.158316 0.074406 0.510479
+  O 0.341684 0.175594 0.010479
+  O 0.091684 0.324406 0.489521
+  O 0.091684 0.074406 0.010479
+  O 0.341684 0.425594 0.489521
+  O 0.158316 0.324406 0.989521
+  O 0.408316 0.175594 0.510479
+  O 0.232355 0.694997 0.730290
+  O 0.482355 0.805003 0.769710
+  O 0.017645 0.944997 0.269710
+  O 0.267645 0.555003 0.230290
+  O 0.267645 0.805003 0.269710
+  O 0.017645 0.694997 0.230290
+  O 0.482355 0.555003 0.730290
+  O 0.232355 0.944997 0.769710
+  O 0.408316 0.925594 0.989521
+  O 0.158316 0.574406 0.510479
+  O 0.341684 0.675594 0.010479
+  O 0.091684 0.824406 0.489521
+  O 0.091684 0.574406 0.010479
+  O 0.341684 0.925594 0.489521
+  O 0.158316 0.824406 0.989521
+  O 0.408316 0.675594 0.510479
+  O 0.732355 0.194997 0.730290
+  O 0.982355 0.305003 0.769710
+  O 0.517645 0.444997 0.269710
+  O 0.767645 0.055003 0.230290
+  O 0.767645 0.305003 0.269710
+  O 0.517645 0.194997 0.230290
+  O 0.982355 0.055003 0.730290
+  O 0.732355 0.444997 0.769710
+  O 0.908316 0.425594 0.989521
+  O 0.658316 0.074406 0.510479
+  O 0.841684 0.175594 0.010479
+  O 0.591684 0.324406 0.489521
+  O 0.591684 0.074406 0.010479
+  O 0.841684 0.425594 0.489521
+  O 0.658316 0.324406 0.989521
+  O 0.908316 0.175594 0.510479
+  O 0.732355 0.694997 0.730290
+  O 0.982355 0.805003 0.769710
+  O 0.517645 0.944997 0.269710
+  O 0.767645 0.555003 0.230290
+  O 0.767645 0.805003 0.269710
+  O 0.517645 0.694997 0.230290
+  O 0.982355 0.555003 0.730290
+  O 0.732355 0.944997 0.769710
+  O 0.908316 0.925594 0.989521
+  O 0.658316 0.574406 0.510479
+  O 0.841684 0.675594 0.010479
+  O 0.591684 0.824406 0.489521
+  O 0.591684 0.574406 0.010479
+  O 0.841684 0.925594 0.489521
+  O 0.658316 0.824406 0.989521
+  O 0.908316 0.675594 0.510479
+K_POINTS automatic
+  1 1 1 0 0 0
+CELL_PARAMETERS angstrom
+  10.298238 0.000000 0.000000
+  0.000000 10.918244 0.000000
+  0.000000 0.000000 9.194203
\ No newline at end of file
diff --git a/notebooks/test/mp-1840/XSpectra/GS/gs.in b/notebooks/test/mp-1840/XSpectra/GS/gs.in
new file mode 100644
index 00000000..505a3837
--- /dev/null
+++ b/notebooks/test/mp-1840/XSpectra/GS/gs.in
@@ -0,0 +1,129 @@
+&CONTROL
+  pseudo_dir = '../',
+  restart_mode = 'from_scratch',
+/
+&SYSTEM
+  degauss = 0.002,
+  ecutrho = 320,
+  ecutwfc = 40,
+  nspin = 1,
+  occupations = 'smearing',
+  smearing = 'gauss',
+  ibrav = 0,
+  nat = 96,
+  ntyp = 2,
+/
+&ELECTRONS
+  conv_thr = 9.6d-09,
+  mixing_beta = 0.4,
+/
+&IONS
+/
+&CELL
+/
+ATOMIC_SPECIES
+  O  15.9994 O.upf
+  Ti  47.8670 Ti.upf
+ATOMIC_POSITIONS crystal
+  Ti 0.068955 0.201291 0.628969
+  Ti 0.318955 0.298709 0.871031
+  Ti 0.181045 0.451291 0.371031
+  Ti 0.431045 0.048709 0.128969
+  Ti 0.431045 0.298709 0.371031
+  Ti 0.181045 0.201291 0.128969
+  Ti 0.318955 0.048709 0.628969
+  Ti 0.068955 0.451291 0.871031
+  Ti 0.068955 0.701291 0.628969
+  Ti 0.318955 0.798709 0.871031
+  Ti 0.181045 0.951291 0.371031
+  Ti 0.431045 0.548709 0.128969
+  Ti 0.431045 0.798709 0.371031
+  Ti 0.181045 0.701291 0.128969
+  Ti 0.318955 0.548709 0.628969
+  Ti 0.068955 0.951291 0.871031
+  Ti 0.568955 0.201291 0.628969
+  Ti 0.818955 0.298709 0.871031
+  Ti 0.681045 0.451291 0.371031
+  Ti 0.931045 0.048709 0.128969
+  Ti 0.931045 0.298709 0.371031
+  Ti 0.681045 0.201291 0.128969
+  Ti 0.818955 0.048709 0.628969
+  Ti 0.568955 0.451291 0.871031
+  Ti 0.568955 0.701291 0.628969
+  Ti 0.818955 0.798709 0.871031
+  Ti 0.681045 0.951291 0.371031
+  Ti 0.931045 0.548709 0.128969
+  Ti 0.931045 0.798709 0.371031
+  Ti 0.681045 0.701291 0.128969
+  Ti 0.818955 0.548709 0.628969
+  Ti 0.568955 0.951291 0.871031
+  O 0.232355 0.194997 0.730290
+  O 0.482355 0.305003 0.769710
+  O 0.017645 0.444997 0.269710
+  O 0.267645 0.055003 0.230290
+  O 0.267645 0.305003 0.269710
+  O 0.017645 0.194997 0.230290
+  O 0.482355 0.055003 0.730290
+  O 0.232355 0.444997 0.769710
+  O 0.408316 0.425594 0.989521
+  O 0.158316 0.074406 0.510479
+  O 0.341684 0.175594 0.010479
+  O 0.091684 0.324406 0.489521
+  O 0.091684 0.074406 0.010479
+  O 0.341684 0.425594 0.489521
+  O 0.158316 0.324406 0.989521
+  O 0.408316 0.175594 0.510479
+  O 0.232355 0.694997 0.730290
+  O 0.482355 0.805003 0.769710
+  O 0.017645 0.944997 0.269710
+  O 0.267645 0.555003 0.230290
+  O 0.267645 0.805003 0.269710
+  O 0.017645 0.694997 0.230290
+  O 0.482355 0.555003 0.730290
+  O 0.232355 0.944997 0.769710
+  O 0.408316 0.925594 0.989521
+  O 0.158316 0.574406 0.510479
+  O 0.341684 0.675594 0.010479
+  O 0.091684 0.824406 0.489521
+  O 0.091684 0.574406 0.010479
+  O 0.341684 0.925594 0.489521
+  O 0.158316 0.824406 0.989521
+  O 0.408316 0.675594 0.510479
+  O 0.732355 0.194997 0.730290
+  O 0.982355 0.305003 0.769710
+  O 0.517645 0.444997 0.269710
+  O 0.767645 0.055003 0.230290
+  O 0.767645 0.305003 0.269710
+  O 0.517645 0.194997 0.230290
+  O 0.982355 0.055003 0.730290
+  O 0.732355 0.444997 0.769710
+  O 0.908316 0.425594 0.989521
+  O 0.658316 0.074406 0.510479
+  O 0.841684 0.175594 0.010479
+  O 0.591684 0.324406 0.489521
+  O 0.591684 0.074406 0.010479
+  O 0.841684 0.425594 0.489521
+  O 0.658316 0.324406 0.989521
+  O 0.908316 0.175594 0.510479
+  O 0.732355 0.694997 0.730290
+  O 0.982355 0.805003 0.769710
+  O 0.517645 0.944997 0.269710
+  O 0.767645 0.555003 0.230290
+  O 0.767645 0.805003 0.269710
+  O 0.517645 0.694997 0.230290
+  O 0.982355 0.555003 0.730290
+  O 0.732355 0.944997 0.769710
+  O 0.908316 0.925594 0.989521
+  O 0.658316 0.574406 0.510479
+  O 0.841684 0.675594 0.010479
+  O 0.591684 0.824406 0.489521
+  O 0.591684 0.574406 0.010479
+  O 0.841684 0.925594 0.489521
+  O 0.658316 0.824406 0.989521
+  O 0.908316 0.675594 0.510479
+K_POINTS automatic
+  1 1 1 0 0 0
+CELL_PARAMETERS angstrom
+  10.298238 0.000000 0.000000
+  0.000000 10.918244 0.000000
+  0.000000 0.000000 9.194203
\ No newline at end of file
diff --git a/notebooks/test/mp-1840/multiplicity.json b/notebooks/test/mp-1840/multiplicity.json
new file mode 100644
index 00000000..f4f65438
--- /dev/null
+++ b/notebooks/test/mp-1840/multiplicity.json
@@ -0,0 +1,5 @@
+{
+    "0": 8,
+    "8": 8,
+    "16": 8
+}
\ No newline at end of file
diff --git a/notebooks/test/mp-2657/FDMNES/Ti/Ti_in.txt b/notebooks/test/mp-2657/FDMNES/Ti/Ti_in.txt
new file mode 100644
index 00000000..9ef27ea6
--- /dev/null
+++ b/notebooks/test/mp-2657/FDMNES/Ti/Ti_in.txt
@@ -0,0 +1,47 @@
+Filout
+  Ti
+
+Range
+  -5. 0.2 60.
+
+Radius
+  5.0
+
+Energpho
+
+Memory_save
+
+Quadrupole
+
+Spinorbit
+
+SCF
+
+Full_atom
+
+Perdew
+
+Crystal 
+5.4695 5.4695 5.4695 114.5 107.0 107.0
+  22 0.5000 0.7500 0.7500
+  22 0.5000 0.2500 0.2500
+  22 -0.0000 0.0000 0.5000
+  22 -0.0000 0.5000 0.0000
+  8 0.3043 0.3046 0.5003
+  8 0.1952 0.2496 0.9457
+  8 0.3043 0.8040 -0.0003
+  8 0.8039 0.2496 0.5543
+  8 0.1961 0.7504 0.4457
+  8 0.8048 0.7504 0.0543
+  8 0.6957 0.1960 0.0003
+  8 0.6957 0.6954 0.4997
+
+Z_Absorber
+  22
+
+Edge 
+  K
+
+Convolution 
+
+End
\ No newline at end of file
diff --git a/notebooks/test/mp-2657/POSCAR b/notebooks/test/mp-2657/POSCAR
new file mode 100644
index 00000000..0a3e4dd0
--- /dev/null
+++ b/notebooks/test/mp-2657/POSCAR
@@ -0,0 +1,20 @@
+Ti4 O8
+1.0
+  -2.9592170600000003    3.2526758899999999    3.2524739399999998
+   2.9592133199999999   -3.2526825399999999    3.2524762300000001
+   2.9592138000000001    3.2526785899999999   -3.2524795800000001
+Ti O
+4 8
+direct
+   0.4999980800000000    0.7499929100000000    0.7499954999999990 Ti
+   0.5000028200000000    0.2500040800000000    0.2500015100000000 Ti
+  -0.0000000600000000    0.0000008600000000    0.5000008600000000 Ti
+  -0.0000005100000000    0.5000017700000000    0.0000020700000000 Ti
+   0.3043208100000000    0.3046250600000000    0.5003027800000001 O
+   0.1952422100000000    0.2495812500000000    0.9456611200000000 O
+   0.3043207400000000    0.8040180900000000   -0.0003027500000000 O
+   0.8039195700000000    0.2495807500000000    0.5543392500000001 O
+   0.1960800400000000    0.7504182200000000    0.4456596300000000 O
+   0.8047576000000000    0.7504175000000000    0.0543383900000000 O
+   0.6956796100000000    0.1959830500000000    0.0003038900000000 O
+   0.6956790900000001    0.6953754500000000    0.4996977600000000 O
diff --git a/notebooks/test/mp-2657/XSpectra/004_O/dipole1/weight.txt b/notebooks/test/mp-2657/XSpectra/004_O/dipole1/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-2657/XSpectra/004_O/dipole1/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-2657/XSpectra/004_O/dipole1/xanes.in b/notebooks/test/mp-2657/XSpectra/004_O/dipole1/xanes.in
new file mode 100644
index 00000000..4f1fbebf
--- /dev/null
+++ b/notebooks/test/mp-2657/XSpectra/004_O/dipole1/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 2
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 1
+    xepsilon(2) = 0
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 3 0 0 0
diff --git a/notebooks/test/mp-2657/XSpectra/004_O/dipole2/weight.txt b/notebooks/test/mp-2657/XSpectra/004_O/dipole2/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-2657/XSpectra/004_O/dipole2/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-2657/XSpectra/004_O/dipole2/xanes.in b/notebooks/test/mp-2657/XSpectra/004_O/dipole2/xanes.in
new file mode 100644
index 00000000..31930714
--- /dev/null
+++ b/notebooks/test/mp-2657/XSpectra/004_O/dipole2/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 2
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 1
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 3 0 0 0
diff --git a/notebooks/test/mp-2657/XSpectra/004_O/dipole3/weight.txt b/notebooks/test/mp-2657/XSpectra/004_O/dipole3/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-2657/XSpectra/004_O/dipole3/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-2657/XSpectra/004_O/dipole3/xanes.in b/notebooks/test/mp-2657/XSpectra/004_O/dipole3/xanes.in
new file mode 100644
index 00000000..8d279603
--- /dev/null
+++ b/notebooks/test/mp-2657/XSpectra/004_O/dipole3/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 2
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 0
+    xepsilon(3) = 1
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 3 0 0 0
diff --git a/notebooks/test/mp-2657/XSpectra/004_O/es.in b/notebooks/test/mp-2657/XSpectra/004_O/es.in
new file mode 100644
index 00000000..53b8b2bb
--- /dev/null
+++ b/notebooks/test/mp-2657/XSpectra/004_O/es.in
@@ -0,0 +1,130 @@
+&CONTROL
+  pseudo_dir = '../',
+  restart_mode = 'from_scratch',
+/
+&SYSTEM
+  degauss = 0.002,
+  ecutrho = 320,
+  ecutwfc = 40,
+  nspin = 1,
+  occupations = 'smearing',
+  smearing = 'gauss',
+  ibrav = 0,
+  nat = 96,
+  ntyp = 3,
+/
+&ELECTRONS
+  conv_thr = 9.6d-09,
+  mixing_beta = 0.4,
+/
+&IONS
+/
+&CELL
+/
+ATOMIC_SPECIES
+  O  15.9994 O.upf
+  O+  15.9994 O.fch.upf
+  Ti  47.8670 Ti.upf
+ATOMIC_POSITIONS crystal
+  Ti 0.249999 0.374996 0.374998
+  Ti 0.250001 0.125002 0.125001
+  Ti -0.000000 0.000000 0.250000
+  Ti -0.000000 0.250001 0.000001
+  Ti 0.249999 0.374996 0.874998
+  Ti 0.250001 0.125002 0.625001
+  Ti -0.000000 0.000000 0.750000
+  Ti -0.000000 0.250001 0.500001
+  Ti 0.249999 0.874996 0.374998
+  Ti 0.250001 0.625002 0.125001
+  Ti -0.000000 0.500000 0.250000
+  Ti -0.000000 0.750001 0.000001
+  Ti 0.249999 0.874996 0.874998
+  Ti 0.250001 0.625002 0.625001
+  Ti -0.000000 0.500000 0.750000
+  Ti -0.000000 0.750001 0.500001
+  Ti 0.749999 0.374996 0.374998
+  Ti 0.750001 0.125002 0.125001
+  Ti 0.500000 0.000000 0.250000
+  Ti 0.500000 0.250001 0.000001
+  Ti 0.749999 0.374996 0.874998
+  Ti 0.750001 0.125002 0.625001
+  Ti 0.500000 0.000000 0.750000
+  Ti 0.500000 0.250001 0.500001
+  Ti 0.749999 0.874996 0.374998
+  Ti 0.750001 0.625002 0.125001
+  Ti 0.500000 0.500000 0.250000
+  Ti 0.500000 0.750001 0.000001
+  Ti 0.749999 0.874996 0.874998
+  Ti 0.750001 0.625002 0.625001
+  Ti 0.500000 0.500000 0.750000
+  Ti 0.500000 0.750001 0.500001
+  O+ 0.152160 0.152313 0.250151
+  O 0.097621 0.124791 0.472831
+  O 0.152160 0.402009 -0.000151
+  O 0.401960 0.124790 0.277170
+  O 0.098040 0.375209 0.222830
+  O 0.402379 0.375209 0.027169
+  O 0.347840 0.097992 0.000152
+  O 0.347840 0.347688 0.249849
+  O 0.152160 0.152313 0.750151
+  O 0.097621 0.124791 0.972831
+  O 0.152160 0.402009 0.499849
+  O 0.401960 0.124790 0.777170
+  O 0.098040 0.375209 0.722830
+  O 0.402379 0.375209 0.527169
+  O 0.347840 0.097992 0.500152
+  O 0.347840 0.347688 0.749849
+  O 0.152160 0.652313 0.250151
+  O 0.097621 0.624791 0.472831
+  O 0.152160 0.902009 -0.000151
+  O 0.401960 0.624790 0.277170
+  O 0.098040 0.875209 0.222830
+  O 0.402379 0.875209 0.027169
+  O 0.347840 0.597992 0.000152
+  O 0.347840 0.847688 0.249849
+  O 0.152160 0.652313 0.750151
+  O 0.097621 0.624791 0.972831
+  O 0.152160 0.902009 0.499849
+  O 0.401960 0.624790 0.777170
+  O 0.098040 0.875209 0.722830
+  O 0.402379 0.875209 0.527169
+  O 0.347840 0.597992 0.500152
+  O 0.347840 0.847688 0.749849
+  O 0.652160 0.152313 0.250151
+  O 0.597621 0.124791 0.472831
+  O 0.652160 0.402009 -0.000151
+  O 0.901960 0.124790 0.277170
+  O 0.598040 0.375209 0.222830
+  O 0.902379 0.375209 0.027169
+  O 0.847840 0.097992 0.000152
+  O 0.847840 0.347688 0.249849
+  O 0.652160 0.152313 0.750151
+  O 0.597621 0.124791 0.972831
+  O 0.652160 0.402009 0.499849
+  O 0.901960 0.124790 0.777170
+  O 0.598040 0.375209 0.722830
+  O 0.902379 0.375209 0.527169
+  O 0.847840 0.097992 0.500152
+  O 0.847840 0.347688 0.749849
+  O 0.652160 0.652313 0.250151
+  O 0.597621 0.624791 0.472831
+  O 0.652160 0.902009 -0.000151
+  O 0.901960 0.624790 0.277170
+  O 0.598040 0.875209 0.222830
+  O 0.902379 0.875209 0.027169
+  O 0.847840 0.597992 0.000152
+  O 0.847840 0.847688 0.249849
+  O 0.652160 0.652313 0.750151
+  O 0.597621 0.624791 0.972831
+  O 0.652160 0.902009 0.499849
+  O 0.901960 0.624790 0.777170
+  O 0.598040 0.875209 0.722830
+  O 0.902379 0.875209 0.527169
+  O 0.847840 0.597992 0.500152
+  O 0.847840 0.847688 0.749849
+K_POINTS automatic
+  1 1 1 0 0 0
+CELL_PARAMETERS angstrom
+  -5.918434 6.505352 6.504948
+  5.918427 -6.505365 6.504952
+  5.918428 6.505357 -6.504959
\ No newline at end of file
diff --git a/notebooks/test/mp-2657/XSpectra/GS/gs.in b/notebooks/test/mp-2657/XSpectra/GS/gs.in
new file mode 100644
index 00000000..154a9b18
--- /dev/null
+++ b/notebooks/test/mp-2657/XSpectra/GS/gs.in
@@ -0,0 +1,129 @@
+&CONTROL
+  pseudo_dir = '../',
+  restart_mode = 'from_scratch',
+/
+&SYSTEM
+  degauss = 0.002,
+  ecutrho = 320,
+  ecutwfc = 40,
+  nspin = 1,
+  occupations = 'smearing',
+  smearing = 'gauss',
+  ibrav = 0,
+  nat = 96,
+  ntyp = 2,
+/
+&ELECTRONS
+  conv_thr = 9.6d-09,
+  mixing_beta = 0.4,
+/
+&IONS
+/
+&CELL
+/
+ATOMIC_SPECIES
+  O  15.9994 O.upf
+  Ti  47.8670 Ti.upf
+ATOMIC_POSITIONS crystal
+  Ti 0.249999 0.374996 0.374998
+  Ti 0.250001 0.125002 0.125001
+  Ti -0.000000 0.000000 0.250000
+  Ti -0.000000 0.250001 0.000001
+  Ti 0.249999 0.374996 0.874998
+  Ti 0.250001 0.125002 0.625001
+  Ti -0.000000 0.000000 0.750000
+  Ti -0.000000 0.250001 0.500001
+  Ti 0.249999 0.874996 0.374998
+  Ti 0.250001 0.625002 0.125001
+  Ti -0.000000 0.500000 0.250000
+  Ti -0.000000 0.750001 0.000001
+  Ti 0.249999 0.874996 0.874998
+  Ti 0.250001 0.625002 0.625001
+  Ti -0.000000 0.500000 0.750000
+  Ti -0.000000 0.750001 0.500001
+  Ti 0.749999 0.374996 0.374998
+  Ti 0.750001 0.125002 0.125001
+  Ti 0.500000 0.000000 0.250000
+  Ti 0.500000 0.250001 0.000001
+  Ti 0.749999 0.374996 0.874998
+  Ti 0.750001 0.125002 0.625001
+  Ti 0.500000 0.000000 0.750000
+  Ti 0.500000 0.250001 0.500001
+  Ti 0.749999 0.874996 0.374998
+  Ti 0.750001 0.625002 0.125001
+  Ti 0.500000 0.500000 0.250000
+  Ti 0.500000 0.750001 0.000001
+  Ti 0.749999 0.874996 0.874998
+  Ti 0.750001 0.625002 0.625001
+  Ti 0.500000 0.500000 0.750000
+  Ti 0.500000 0.750001 0.500001
+  O 0.152160 0.152313 0.250151
+  O 0.097621 0.124791 0.472831
+  O 0.152160 0.402009 -0.000151
+  O 0.401960 0.124790 0.277170
+  O 0.098040 0.375209 0.222830
+  O 0.402379 0.375209 0.027169
+  O 0.347840 0.097992 0.000152
+  O 0.347840 0.347688 0.249849
+  O 0.152160 0.152313 0.750151
+  O 0.097621 0.124791 0.972831
+  O 0.152160 0.402009 0.499849
+  O 0.401960 0.124790 0.777170
+  O 0.098040 0.375209 0.722830
+  O 0.402379 0.375209 0.527169
+  O 0.347840 0.097992 0.500152
+  O 0.347840 0.347688 0.749849
+  O 0.152160 0.652313 0.250151
+  O 0.097621 0.624791 0.472831
+  O 0.152160 0.902009 -0.000151
+  O 0.401960 0.624790 0.277170
+  O 0.098040 0.875209 0.222830
+  O 0.402379 0.875209 0.027169
+  O 0.347840 0.597992 0.000152
+  O 0.347840 0.847688 0.249849
+  O 0.152160 0.652313 0.750151
+  O 0.097621 0.624791 0.972831
+  O 0.152160 0.902009 0.499849
+  O 0.401960 0.624790 0.777170
+  O 0.098040 0.875209 0.722830
+  O 0.402379 0.875209 0.527169
+  O 0.347840 0.597992 0.500152
+  O 0.347840 0.847688 0.749849
+  O 0.652160 0.152313 0.250151
+  O 0.597621 0.124791 0.472831
+  O 0.652160 0.402009 -0.000151
+  O 0.901960 0.124790 0.277170
+  O 0.598040 0.375209 0.222830
+  O 0.902379 0.375209 0.027169
+  O 0.847840 0.097992 0.000152
+  O 0.847840 0.347688 0.249849
+  O 0.652160 0.152313 0.750151
+  O 0.597621 0.124791 0.972831
+  O 0.652160 0.402009 0.499849
+  O 0.901960 0.124790 0.777170
+  O 0.598040 0.375209 0.722830
+  O 0.902379 0.375209 0.527169
+  O 0.847840 0.097992 0.500152
+  O 0.847840 0.347688 0.749849
+  O 0.652160 0.652313 0.250151
+  O 0.597621 0.624791 0.472831
+  O 0.652160 0.902009 -0.000151
+  O 0.901960 0.624790 0.277170
+  O 0.598040 0.875209 0.222830
+  O 0.902379 0.875209 0.027169
+  O 0.847840 0.597992 0.000152
+  O 0.847840 0.847688 0.249849
+  O 0.652160 0.652313 0.750151
+  O 0.597621 0.624791 0.972831
+  O 0.652160 0.902009 0.499849
+  O 0.901960 0.624790 0.777170
+  O 0.598040 0.875209 0.722830
+  O 0.902379 0.875209 0.527169
+  O 0.847840 0.597992 0.500152
+  O 0.847840 0.847688 0.749849
+K_POINTS automatic
+  1 1 1 0 0 0
+CELL_PARAMETERS angstrom
+  -5.918434 6.505352 6.504948
+  5.918427 -6.505365 6.504952
+  5.918428 6.505357 -6.504959
\ No newline at end of file
diff --git a/notebooks/test/mp-2657/multiplicity.json b/notebooks/test/mp-2657/multiplicity.json
new file mode 100644
index 00000000..c22d7a18
--- /dev/null
+++ b/notebooks/test/mp-2657/multiplicity.json
@@ -0,0 +1,4 @@
+{
+    "0": 4,
+    "4": 8
+}
\ No newline at end of file
diff --git a/notebooks/test/mp-2664/FDMNES/Ti/Ti_in.txt b/notebooks/test/mp-2664/FDMNES/Ti/Ti_in.txt
new file mode 100644
index 00000000..47bf60b8
--- /dev/null
+++ b/notebooks/test/mp-2664/FDMNES/Ti/Ti_in.txt
@@ -0,0 +1,37 @@
+Filout
+  Ti
+
+Range
+  -5. 0.2 60.
+
+Radius
+  5.0
+
+Energpho
+
+Memory_save
+
+Quadrupole
+
+Spinorbit
+
+SCF
+
+Full_atom
+
+Perdew
+
+Crystal 
+3.0330 3.0330 3.0330 60.0 60.0 60.0
+  22 0.0000 0.0000 0.0000
+  8 0.5000 0.5000 0.5000
+
+Z_Absorber
+  22
+
+Edge 
+  K
+
+Convolution 
+
+End
\ No newline at end of file
diff --git a/notebooks/test/mp-2664/POSCAR b/notebooks/test/mp-2664/POSCAR
new file mode 100644
index 00000000..65d2a962
--- /dev/null
+++ b/notebooks/test/mp-2664/POSCAR
@@ -0,0 +1,10 @@
+Ti1 O1
+1.0
+  -2.1446850000000000   -2.1446850000000000    0.0000000000000000
+  -2.1446850000000000    0.0000000000000000   -2.1446850000000000
+   0.0000000000000000   -2.1446850000000000   -2.1446850000000000
+Ti O
+1 1
+direct
+   0.0000000000000000    0.0000000000000000    0.0000000000000000 Ti
+   0.5000000000000000    0.5000000000000000    0.5000000000000000 O
diff --git a/notebooks/test/mp-2664/XSpectra/001_O/dipole1/weight.txt b/notebooks/test/mp-2664/XSpectra/001_O/dipole1/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-2664/XSpectra/001_O/dipole1/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-2664/XSpectra/001_O/dipole1/xanes.in b/notebooks/test/mp-2664/XSpectra/001_O/dipole1/xanes.in
new file mode 100644
index 00000000..1f27f91a
--- /dev/null
+++ b/notebooks/test/mp-2664/XSpectra/001_O/dipole1/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 2
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 1
+    xepsilon(2) = 0
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+4 4 4 0 0 0
diff --git a/notebooks/test/mp-2664/XSpectra/001_O/dipole2/weight.txt b/notebooks/test/mp-2664/XSpectra/001_O/dipole2/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-2664/XSpectra/001_O/dipole2/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-2664/XSpectra/001_O/dipole2/xanes.in b/notebooks/test/mp-2664/XSpectra/001_O/dipole2/xanes.in
new file mode 100644
index 00000000..a4dd6518
--- /dev/null
+++ b/notebooks/test/mp-2664/XSpectra/001_O/dipole2/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 2
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 1
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+4 4 4 0 0 0
diff --git a/notebooks/test/mp-2664/XSpectra/001_O/dipole3/weight.txt b/notebooks/test/mp-2664/XSpectra/001_O/dipole3/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-2664/XSpectra/001_O/dipole3/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-2664/XSpectra/001_O/dipole3/xanes.in b/notebooks/test/mp-2664/XSpectra/001_O/dipole3/xanes.in
new file mode 100644
index 00000000..064c24c7
--- /dev/null
+++ b/notebooks/test/mp-2664/XSpectra/001_O/dipole3/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 2
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 0
+    xepsilon(3) = 1
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+4 4 4 0 0 0
diff --git a/notebooks/test/mp-2664/XSpectra/001_O/es.in b/notebooks/test/mp-2664/XSpectra/001_O/es.in
new file mode 100644
index 00000000..d953d8b0
--- /dev/null
+++ b/notebooks/test/mp-2664/XSpectra/001_O/es.in
@@ -0,0 +1,88 @@
+&CONTROL
+  pseudo_dir = '../',
+  restart_mode = 'from_scratch',
+/
+&SYSTEM
+  degauss = 0.002,
+  ecutrho = 320,
+  ecutwfc = 40,
+  nspin = 1,
+  occupations = 'smearing',
+  smearing = 'gauss',
+  ibrav = 0,
+  nat = 54,
+  ntyp = 3,
+/
+&ELECTRONS
+  conv_thr = 5.4d-09,
+  mixing_beta = 0.4,
+/
+&IONS
+/
+&CELL
+/
+ATOMIC_SPECIES
+  O  15.9994 O.upf
+  O+  15.9994 O.fch.upf
+  Ti  47.8670 Ti.upf
+ATOMIC_POSITIONS crystal
+  Ti 0.000000 0.000000 0.000000
+  Ti -0.000000 0.000000 0.333333
+  Ti -0.000000 0.000000 0.666667
+  Ti -0.000000 0.333333 0.000000
+  Ti -0.000000 0.333333 0.333333
+  Ti -0.000000 0.333333 0.666667
+  Ti -0.000000 0.666667 0.000000
+  Ti -0.000000 0.666667 0.333333
+  Ti -0.000000 0.666667 0.666667
+  Ti 0.333333 -0.000000 0.000000
+  Ti 0.333333 -0.000000 0.333333
+  Ti 0.333333 -0.000000 0.666667
+  Ti 0.333333 0.333333 0.000000
+  Ti 0.333333 0.333333 0.333333
+  Ti 0.333333 0.333333 0.666667
+  Ti 0.333333 0.666667 0.000000
+  Ti 0.333333 0.666667 0.333333
+  Ti 0.333333 0.666667 0.666667
+  Ti 0.666667 -0.000000 0.000000
+  Ti 0.666667 -0.000000 0.333333
+  Ti 0.666667 -0.000000 0.666667
+  Ti 0.666667 0.333333 0.000000
+  Ti 0.666667 0.333333 0.333333
+  Ti 0.666667 0.333333 0.666667
+  Ti 0.666667 0.666667 0.000000
+  Ti 0.666667 0.666667 0.333333
+  Ti 0.666667 0.666667 0.666667
+  O+ 0.166667 0.166667 0.166667
+  O 0.166667 0.166667 0.500000
+  O 0.166667 0.166667 0.833333
+  O 0.166667 0.500000 0.166667
+  O 0.166667 0.500000 0.500000
+  O 0.166667 0.500000 0.833333
+  O 0.166667 0.833333 0.166667
+  O 0.166667 0.833333 0.500000
+  O 0.166667 0.833333 0.833333
+  O 0.500000 0.166667 0.166667
+  O 0.500000 0.166667 0.500000
+  O 0.500000 0.166667 0.833333
+  O 0.500000 0.500000 0.166667
+  O 0.500000 0.500000 0.500000
+  O 0.500000 0.500000 0.833333
+  O 0.500000 0.833333 0.166667
+  O 0.500000 0.833333 0.500000
+  O 0.500000 0.833333 0.833333
+  O 0.833333 0.166667 0.166667
+  O 0.833333 0.166667 0.500000
+  O 0.833333 0.166667 0.833333
+  O 0.833333 0.500000 0.166667
+  O 0.833333 0.500000 0.500000
+  O 0.833333 0.500000 0.833333
+  O 0.833333 0.833333 0.166667
+  O 0.833333 0.833333 0.500000
+  O 0.833333 0.833333 0.833333
+K_POINTS automatic
+  1 1 1 0 0 0
+CELL_PARAMETERS angstrom
+  -6.434055 -6.434055 0.000000
+  -6.434055 0.000000 -6.434055
+  0.000000 -6.434055 -6.434055
\ No newline at end of file
diff --git a/notebooks/test/mp-2664/XSpectra/GS/gs.in b/notebooks/test/mp-2664/XSpectra/GS/gs.in
new file mode 100644
index 00000000..44737cd1
--- /dev/null
+++ b/notebooks/test/mp-2664/XSpectra/GS/gs.in
@@ -0,0 +1,87 @@
+&CONTROL
+  pseudo_dir = '../',
+  restart_mode = 'from_scratch',
+/
+&SYSTEM
+  degauss = 0.002,
+  ecutrho = 320,
+  ecutwfc = 40,
+  nspin = 1,
+  occupations = 'smearing',
+  smearing = 'gauss',
+  ibrav = 0,
+  nat = 54,
+  ntyp = 2,
+/
+&ELECTRONS
+  conv_thr = 5.4d-09,
+  mixing_beta = 0.4,
+/
+&IONS
+/
+&CELL
+/
+ATOMIC_SPECIES
+  O  15.9994 O.upf
+  Ti  47.8670 Ti.upf
+ATOMIC_POSITIONS crystal
+  Ti 0.000000 0.000000 0.000000
+  Ti -0.000000 0.000000 0.333333
+  Ti -0.000000 0.000000 0.666667
+  Ti -0.000000 0.333333 0.000000
+  Ti -0.000000 0.333333 0.333333
+  Ti -0.000000 0.333333 0.666667
+  Ti -0.000000 0.666667 0.000000
+  Ti -0.000000 0.666667 0.333333
+  Ti -0.000000 0.666667 0.666667
+  Ti 0.333333 -0.000000 0.000000
+  Ti 0.333333 -0.000000 0.333333
+  Ti 0.333333 -0.000000 0.666667
+  Ti 0.333333 0.333333 0.000000
+  Ti 0.333333 0.333333 0.333333
+  Ti 0.333333 0.333333 0.666667
+  Ti 0.333333 0.666667 0.000000
+  Ti 0.333333 0.666667 0.333333
+  Ti 0.333333 0.666667 0.666667
+  Ti 0.666667 -0.000000 0.000000
+  Ti 0.666667 -0.000000 0.333333
+  Ti 0.666667 -0.000000 0.666667
+  Ti 0.666667 0.333333 0.000000
+  Ti 0.666667 0.333333 0.333333
+  Ti 0.666667 0.333333 0.666667
+  Ti 0.666667 0.666667 0.000000
+  Ti 0.666667 0.666667 0.333333
+  Ti 0.666667 0.666667 0.666667
+  O 0.166667 0.166667 0.166667
+  O 0.166667 0.166667 0.500000
+  O 0.166667 0.166667 0.833333
+  O 0.166667 0.500000 0.166667
+  O 0.166667 0.500000 0.500000
+  O 0.166667 0.500000 0.833333
+  O 0.166667 0.833333 0.166667
+  O 0.166667 0.833333 0.500000
+  O 0.166667 0.833333 0.833333
+  O 0.500000 0.166667 0.166667
+  O 0.500000 0.166667 0.500000
+  O 0.500000 0.166667 0.833333
+  O 0.500000 0.500000 0.166667
+  O 0.500000 0.500000 0.500000
+  O 0.500000 0.500000 0.833333
+  O 0.500000 0.833333 0.166667
+  O 0.500000 0.833333 0.500000
+  O 0.500000 0.833333 0.833333
+  O 0.833333 0.166667 0.166667
+  O 0.833333 0.166667 0.500000
+  O 0.833333 0.166667 0.833333
+  O 0.833333 0.500000 0.166667
+  O 0.833333 0.500000 0.500000
+  O 0.833333 0.500000 0.833333
+  O 0.833333 0.833333 0.166667
+  O 0.833333 0.833333 0.500000
+  O 0.833333 0.833333 0.833333
+K_POINTS automatic
+  1 1 1 0 0 0
+CELL_PARAMETERS angstrom
+  -6.434055 -6.434055 0.000000
+  -6.434055 0.000000 -6.434055
+  0.000000 -6.434055 -6.434055
\ No newline at end of file
diff --git a/notebooks/test/mp-2664/multiplicity.json b/notebooks/test/mp-2664/multiplicity.json
new file mode 100644
index 00000000..3eaace9e
--- /dev/null
+++ b/notebooks/test/mp-2664/multiplicity.json
@@ -0,0 +1,4 @@
+{
+    "0": 1,
+    "1": 1
+}
\ No newline at end of file
diff --git a/notebooks/test/mp-390/FDMNES/Ti/Ti_in.txt b/notebooks/test/mp-390/FDMNES/Ti/Ti_in.txt
new file mode 100644
index 00000000..5c785c41
--- /dev/null
+++ b/notebooks/test/mp-390/FDMNES/Ti/Ti_in.txt
@@ -0,0 +1,41 @@
+Filout
+  Ti
+
+Range
+  -5. 0.2 60.
+
+Radius
+  5.0
+
+Energpho
+
+Memory_save
+
+Quadrupole
+
+Spinorbit
+
+SCF
+
+Full_atom
+
+Perdew
+
+Crystal 
+3.7825 3.7825 5.5015 110.1 110.1 90.0
+  22 0.8750 0.6250 0.2500
+  22 0.1250 0.3750 0.7500
+  8 0.3322 0.5822 0.1643
+  8 0.0822 0.8322 0.6643
+  8 0.9178 0.1678 0.3357
+  8 0.6678 0.4178 0.8357
+
+Z_Absorber
+  22
+
+Edge 
+  K
+
+Convolution 
+
+End
\ No newline at end of file
diff --git a/notebooks/test/mp-390/POSCAR b/notebooks/test/mp-390/POSCAR
new file mode 100644
index 00000000..85613d75
--- /dev/null
+++ b/notebooks/test/mp-390/POSCAR
@@ -0,0 +1,14 @@
+Ti2 O4
+1.0
+   3.5477163100000002    0.0000000000000000   -1.3119886300000001
+  -0.4851878600000000    3.5143827700000001   -1.3119886300000001
+   0.0180249800000000    0.0206831400000000    5.5013829899999998
+Ti O
+2 4
+direct
+   0.8750000000000000    0.6250000000000000    0.2500000000000000 Ti
+   0.1250000000000000    0.3750000000000000    0.7500000000000000 Ti
+   0.3321526300000000    0.5821526300000001    0.1643042500000000 O
+   0.0821526300000000    0.8321526300000001    0.6643042500000000 O
+   0.9178473700000001    0.1678473700000000    0.3356957500000000 O
+   0.6678473700000001    0.4178473700000000    0.8356957500000001 O
diff --git a/notebooks/test/mp-390/XSpectra/002_O/dipole1/weight.txt b/notebooks/test/mp-390/XSpectra/002_O/dipole1/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-390/XSpectra/002_O/dipole1/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-390/XSpectra/002_O/dipole1/xanes.in b/notebooks/test/mp-390/XSpectra/002_O/dipole1/xanes.in
new file mode 100644
index 00000000..4f1fbebf
--- /dev/null
+++ b/notebooks/test/mp-390/XSpectra/002_O/dipole1/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 2
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 1
+    xepsilon(2) = 0
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 3 0 0 0
diff --git a/notebooks/test/mp-390/XSpectra/002_O/dipole2/weight.txt b/notebooks/test/mp-390/XSpectra/002_O/dipole2/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-390/XSpectra/002_O/dipole2/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-390/XSpectra/002_O/dipole2/xanes.in b/notebooks/test/mp-390/XSpectra/002_O/dipole2/xanes.in
new file mode 100644
index 00000000..31930714
--- /dev/null
+++ b/notebooks/test/mp-390/XSpectra/002_O/dipole2/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 2
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 1
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 3 0 0 0
diff --git a/notebooks/test/mp-390/XSpectra/002_O/dipole3/weight.txt b/notebooks/test/mp-390/XSpectra/002_O/dipole3/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-390/XSpectra/002_O/dipole3/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-390/XSpectra/002_O/dipole3/xanes.in b/notebooks/test/mp-390/XSpectra/002_O/dipole3/xanes.in
new file mode 100644
index 00000000..8d279603
--- /dev/null
+++ b/notebooks/test/mp-390/XSpectra/002_O/dipole3/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 2
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 0
+    xepsilon(3) = 1
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 3 0 0 0
diff --git a/notebooks/test/mp-390/XSpectra/002_O/es.in b/notebooks/test/mp-390/XSpectra/002_O/es.in
new file mode 100644
index 00000000..1d0be3e3
--- /dev/null
+++ b/notebooks/test/mp-390/XSpectra/002_O/es.in
@@ -0,0 +1,142 @@
+&CONTROL
+  pseudo_dir = '../',
+  restart_mode = 'from_scratch',
+/
+&SYSTEM
+  degauss = 0.002,
+  ecutrho = 320,
+  ecutwfc = 40,
+  nspin = 1,
+  occupations = 'smearing',
+  smearing = 'gauss',
+  ibrav = 0,
+  nat = 108,
+  ntyp = 3,
+/
+&ELECTRONS
+  conv_thr = 1.08d-08,
+  mixing_beta = 0.4,
+/
+&IONS
+/
+&CELL
+/
+ATOMIC_SPECIES
+  O  15.9994 O.upf
+  O+  15.9994 O.fch.upf
+  Ti  47.8670 Ti.upf
+ATOMIC_POSITIONS crystal
+  Ti 0.291667 0.208333 0.125000
+  Ti 0.041667 0.125000 0.375000
+  Ti 0.291667 0.208333 0.625000
+  Ti 0.041667 0.125000 0.875000
+  Ti 0.291667 0.541667 0.125000
+  Ti 0.041667 0.458333 0.375000
+  Ti 0.291667 0.541667 0.625000
+  Ti 0.041667 0.458333 0.875000
+  Ti 0.291667 0.875000 0.125000
+  Ti 0.041667 0.791667 0.375000
+  Ti 0.291667 0.875000 0.625000
+  Ti 0.041667 0.791667 0.875000
+  Ti 0.625000 0.208333 0.125000
+  Ti 0.375000 0.125000 0.375000
+  Ti 0.625000 0.208333 0.625000
+  Ti 0.375000 0.125000 0.875000
+  Ti 0.625000 0.541667 0.125000
+  Ti 0.375000 0.458333 0.375000
+  Ti 0.625000 0.541667 0.625000
+  Ti 0.375000 0.458333 0.875000
+  Ti 0.625000 0.875000 0.125000
+  Ti 0.375000 0.791667 0.375000
+  Ti 0.625000 0.875000 0.625000
+  Ti 0.375000 0.791667 0.875000
+  Ti 0.958333 0.208333 0.125000
+  Ti 0.708333 0.125000 0.375000
+  Ti 0.958333 0.208333 0.625000
+  Ti 0.708333 0.125000 0.875000
+  Ti 0.958333 0.541667 0.125000
+  Ti 0.708333 0.458333 0.375000
+  Ti 0.958333 0.541667 0.625000
+  Ti 0.708333 0.458333 0.875000
+  Ti 0.958333 0.875000 0.125000
+  Ti 0.708333 0.791667 0.375000
+  Ti 0.958333 0.875000 0.625000
+  Ti 0.708333 0.791667 0.875000
+  O+ 0.110718 0.194051 0.082152
+  O 0.027384 0.277384 0.332152
+  O 0.305949 0.055949 0.167848
+  O 0.222616 0.139282 0.417848
+  O 0.110718 0.194051 0.582152
+  O 0.027384 0.277384 0.832152
+  O 0.305949 0.055949 0.667848
+  O 0.222616 0.139282 0.917848
+  O 0.110718 0.527384 0.082152
+  O 0.027384 0.610718 0.332152
+  O 0.305949 0.389282 0.167848
+  O 0.222616 0.472616 0.417848
+  O 0.110718 0.527384 0.582152
+  O 0.027384 0.610718 0.832152
+  O 0.305949 0.389282 0.667848
+  O 0.222616 0.472616 0.917848
+  O 0.110718 0.860718 0.082152
+  O 0.027384 0.944051 0.332152
+  O 0.305949 0.722616 0.167848
+  O 0.222616 0.805949 0.417848
+  O 0.110718 0.860718 0.582152
+  O 0.027384 0.944051 0.832152
+  O 0.305949 0.722616 0.667848
+  O 0.222616 0.805949 0.917848
+  O 0.444051 0.194051 0.082152
+  O 0.360718 0.277384 0.332152
+  O 0.639282 0.055949 0.167848
+  O 0.555949 0.139282 0.417848
+  O 0.444051 0.194051 0.582152
+  O 0.360718 0.277384 0.832152
+  O 0.639282 0.055949 0.667848
+  O 0.555949 0.139282 0.917848
+  O 0.444051 0.527384 0.082152
+  O 0.360718 0.610718 0.332152
+  O 0.639282 0.389282 0.167848
+  O 0.555949 0.472616 0.417848
+  O 0.444051 0.527384 0.582152
+  O 0.360718 0.610718 0.832152
+  O 0.639282 0.389282 0.667848
+  O 0.555949 0.472616 0.917848
+  O 0.444051 0.860718 0.082152
+  O 0.360718 0.944051 0.332152
+  O 0.639282 0.722616 0.167848
+  O 0.555949 0.805949 0.417848
+  O 0.444051 0.860718 0.582152
+  O 0.360718 0.944051 0.832152
+  O 0.639282 0.722616 0.667848
+  O 0.555949 0.805949 0.917848
+  O 0.777384 0.194051 0.082152
+  O 0.694051 0.277384 0.332152
+  O 0.972616 0.055949 0.167848
+  O 0.889282 0.139282 0.417848
+  O 0.777384 0.194051 0.582152
+  O 0.694051 0.277384 0.832152
+  O 0.972616 0.055949 0.667848
+  O 0.889282 0.139282 0.917848
+  O 0.777384 0.527384 0.082152
+  O 0.694051 0.610718 0.332152
+  O 0.972616 0.389282 0.167848
+  O 0.889282 0.472616 0.417848
+  O 0.777384 0.527384 0.582152
+  O 0.694051 0.610718 0.832152
+  O 0.972616 0.389282 0.667848
+  O 0.889282 0.472616 0.917848
+  O 0.777384 0.860718 0.082152
+  O 0.694051 0.944051 0.332152
+  O 0.972616 0.722616 0.167848
+  O 0.889282 0.805949 0.417848
+  O 0.777384 0.860718 0.582152
+  O 0.694051 0.944051 0.832152
+  O 0.972616 0.722616 0.667848
+  O 0.889282 0.805949 0.917848
+K_POINTS automatic
+  1 1 1 0 0 0
+CELL_PARAMETERS angstrom
+  10.643149 0.000000 -3.935966
+  -1.455564 10.543148 -3.935966
+  0.036050 0.041366 11.002766
\ No newline at end of file
diff --git a/notebooks/test/mp-390/XSpectra/GS/gs.in b/notebooks/test/mp-390/XSpectra/GS/gs.in
new file mode 100644
index 00000000..3efe990a
--- /dev/null
+++ b/notebooks/test/mp-390/XSpectra/GS/gs.in
@@ -0,0 +1,141 @@
+&CONTROL
+  pseudo_dir = '../',
+  restart_mode = 'from_scratch',
+/
+&SYSTEM
+  degauss = 0.002,
+  ecutrho = 320,
+  ecutwfc = 40,
+  nspin = 1,
+  occupations = 'smearing',
+  smearing = 'gauss',
+  ibrav = 0,
+  nat = 108,
+  ntyp = 2,
+/
+&ELECTRONS
+  conv_thr = 1.08d-08,
+  mixing_beta = 0.4,
+/
+&IONS
+/
+&CELL
+/
+ATOMIC_SPECIES
+  O  15.9994 O.upf
+  Ti  47.8670 Ti.upf
+ATOMIC_POSITIONS crystal
+  Ti 0.291667 0.208333 0.125000
+  Ti 0.041667 0.125000 0.375000
+  Ti 0.291667 0.208333 0.625000
+  Ti 0.041667 0.125000 0.875000
+  Ti 0.291667 0.541667 0.125000
+  Ti 0.041667 0.458333 0.375000
+  Ti 0.291667 0.541667 0.625000
+  Ti 0.041667 0.458333 0.875000
+  Ti 0.291667 0.875000 0.125000
+  Ti 0.041667 0.791667 0.375000
+  Ti 0.291667 0.875000 0.625000
+  Ti 0.041667 0.791667 0.875000
+  Ti 0.625000 0.208333 0.125000
+  Ti 0.375000 0.125000 0.375000
+  Ti 0.625000 0.208333 0.625000
+  Ti 0.375000 0.125000 0.875000
+  Ti 0.625000 0.541667 0.125000
+  Ti 0.375000 0.458333 0.375000
+  Ti 0.625000 0.541667 0.625000
+  Ti 0.375000 0.458333 0.875000
+  Ti 0.625000 0.875000 0.125000
+  Ti 0.375000 0.791667 0.375000
+  Ti 0.625000 0.875000 0.625000
+  Ti 0.375000 0.791667 0.875000
+  Ti 0.958333 0.208333 0.125000
+  Ti 0.708333 0.125000 0.375000
+  Ti 0.958333 0.208333 0.625000
+  Ti 0.708333 0.125000 0.875000
+  Ti 0.958333 0.541667 0.125000
+  Ti 0.708333 0.458333 0.375000
+  Ti 0.958333 0.541667 0.625000
+  Ti 0.708333 0.458333 0.875000
+  Ti 0.958333 0.875000 0.125000
+  Ti 0.708333 0.791667 0.375000
+  Ti 0.958333 0.875000 0.625000
+  Ti 0.708333 0.791667 0.875000
+  O 0.110718 0.194051 0.082152
+  O 0.027384 0.277384 0.332152
+  O 0.305949 0.055949 0.167848
+  O 0.222616 0.139282 0.417848
+  O 0.110718 0.194051 0.582152
+  O 0.027384 0.277384 0.832152
+  O 0.305949 0.055949 0.667848
+  O 0.222616 0.139282 0.917848
+  O 0.110718 0.527384 0.082152
+  O 0.027384 0.610718 0.332152
+  O 0.305949 0.389282 0.167848
+  O 0.222616 0.472616 0.417848
+  O 0.110718 0.527384 0.582152
+  O 0.027384 0.610718 0.832152
+  O 0.305949 0.389282 0.667848
+  O 0.222616 0.472616 0.917848
+  O 0.110718 0.860718 0.082152
+  O 0.027384 0.944051 0.332152
+  O 0.305949 0.722616 0.167848
+  O 0.222616 0.805949 0.417848
+  O 0.110718 0.860718 0.582152
+  O 0.027384 0.944051 0.832152
+  O 0.305949 0.722616 0.667848
+  O 0.222616 0.805949 0.917848
+  O 0.444051 0.194051 0.082152
+  O 0.360718 0.277384 0.332152
+  O 0.639282 0.055949 0.167848
+  O 0.555949 0.139282 0.417848
+  O 0.444051 0.194051 0.582152
+  O 0.360718 0.277384 0.832152
+  O 0.639282 0.055949 0.667848
+  O 0.555949 0.139282 0.917848
+  O 0.444051 0.527384 0.082152
+  O 0.360718 0.610718 0.332152
+  O 0.639282 0.389282 0.167848
+  O 0.555949 0.472616 0.417848
+  O 0.444051 0.527384 0.582152
+  O 0.360718 0.610718 0.832152
+  O 0.639282 0.389282 0.667848
+  O 0.555949 0.472616 0.917848
+  O 0.444051 0.860718 0.082152
+  O 0.360718 0.944051 0.332152
+  O 0.639282 0.722616 0.167848
+  O 0.555949 0.805949 0.417848
+  O 0.444051 0.860718 0.582152
+  O 0.360718 0.944051 0.832152
+  O 0.639282 0.722616 0.667848
+  O 0.555949 0.805949 0.917848
+  O 0.777384 0.194051 0.082152
+  O 0.694051 0.277384 0.332152
+  O 0.972616 0.055949 0.167848
+  O 0.889282 0.139282 0.417848
+  O 0.777384 0.194051 0.582152
+  O 0.694051 0.277384 0.832152
+  O 0.972616 0.055949 0.667848
+  O 0.889282 0.139282 0.917848
+  O 0.777384 0.527384 0.082152
+  O 0.694051 0.610718 0.332152
+  O 0.972616 0.389282 0.167848
+  O 0.889282 0.472616 0.417848
+  O 0.777384 0.527384 0.582152
+  O 0.694051 0.610718 0.832152
+  O 0.972616 0.389282 0.667848
+  O 0.889282 0.472616 0.917848
+  O 0.777384 0.860718 0.082152
+  O 0.694051 0.944051 0.332152
+  O 0.972616 0.722616 0.167848
+  O 0.889282 0.805949 0.417848
+  O 0.777384 0.860718 0.582152
+  O 0.694051 0.944051 0.832152
+  O 0.972616 0.722616 0.667848
+  O 0.889282 0.805949 0.917848
+K_POINTS automatic
+  1 1 1 0 0 0
+CELL_PARAMETERS angstrom
+  10.643149 0.000000 -3.935966
+  -1.455564 10.543148 -3.935966
+  0.036050 0.041366 11.002766
\ No newline at end of file
diff --git a/notebooks/test/mp-390/multiplicity.json b/notebooks/test/mp-390/multiplicity.json
new file mode 100644
index 00000000..d51ec995
--- /dev/null
+++ b/notebooks/test/mp-390/multiplicity.json
@@ -0,0 +1,4 @@
+{
+    "0": 2,
+    "2": 4
+}
\ No newline at end of file
diff --git a/notebooks/test/mp-430/FDMNES/Ti/Ti_in.txt b/notebooks/test/mp-430/FDMNES/Ti/Ti_in.txt
new file mode 100644
index 00000000..fcccce8a
--- /dev/null
+++ b/notebooks/test/mp-430/FDMNES/Ti/Ti_in.txt
@@ -0,0 +1,47 @@
+Filout
+  Ti
+
+Range
+  -5. 0.2 60.
+
+Radius
+  5.0
+
+Energpho
+
+Memory_save
+
+Quadrupole
+
+Spinorbit
+
+SCF
+
+Full_atom
+
+Perdew
+
+Crystal 
+4.8127 5.0410 4.8719 90.0 90.0 99.9
+  22 0.7226 0.2869 0.5528
+  22 0.2774 0.2131 0.0528
+  22 0.2774 0.7131 0.4472
+  22 0.7226 0.7869 0.9472
+  8 0.5546 0.0332 0.2576
+  8 0.4454 0.4668 0.7576
+  8 0.4454 0.9668 0.7424
+  8 0.5546 0.5332 0.2424
+  8 0.9362 0.6484 0.6770
+  8 0.0638 0.8516 0.1770
+  8 0.0638 0.3516 0.3230
+  8 0.9362 0.1484 0.8230
+
+Z_Absorber
+  22
+
+Edge 
+  K
+
+Convolution 
+
+End
\ No newline at end of file
diff --git a/notebooks/test/mp-430/POSCAR b/notebooks/test/mp-430/POSCAR
new file mode 100644
index 00000000..a421a498
--- /dev/null
+++ b/notebooks/test/mp-430/POSCAR
@@ -0,0 +1,20 @@
+Ti4 O8
+1.0
+   4.8124336799999998   -0.0506089100000000    0.0000000000000000
+  -0.8106105200000000    4.9753935100000000    0.0000000000000000
+   0.0000000000000000    0.0000000000000000    4.8718844600000004
+Ti O
+4 8
+direct
+   0.7225647400000000    0.2868517300000000    0.5528083600000000 Ti
+   0.2774352600000000    0.2131482700000000    0.0528083600000000 Ti
+   0.2774352600000000    0.7131482700000000    0.4471916400000000 Ti
+   0.7225647400000000    0.7868517300000000    0.9471916400000000 Ti
+   0.5546390100000000    0.0332281400000000    0.2576317400000000 O
+   0.4453609900000000    0.4667718600000000    0.7576317400000000 O
+   0.4453609900000000    0.9667718600000000    0.7423682600000000 O
+   0.5546390100000000    0.5332281400000000    0.2423682600000000 O
+   0.9361617800000001    0.6484432600000000    0.6769655200000000 O
+   0.0638382200000000    0.8515567400000000    0.1769655200000000 O
+   0.0638382200000000    0.3515567400000000    0.3230344800000000 O
+   0.9361617800000001    0.1484432600000000    0.8230344800000000 O
diff --git a/notebooks/test/mp-430/XSpectra/004_O/dipole1/weight.txt b/notebooks/test/mp-430/XSpectra/004_O/dipole1/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-430/XSpectra/004_O/dipole1/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-430/XSpectra/004_O/dipole1/xanes.in b/notebooks/test/mp-430/XSpectra/004_O/dipole1/xanes.in
new file mode 100644
index 00000000..4f1fbebf
--- /dev/null
+++ b/notebooks/test/mp-430/XSpectra/004_O/dipole1/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 2
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 1
+    xepsilon(2) = 0
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 3 0 0 0
diff --git a/notebooks/test/mp-430/XSpectra/004_O/dipole2/weight.txt b/notebooks/test/mp-430/XSpectra/004_O/dipole2/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-430/XSpectra/004_O/dipole2/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-430/XSpectra/004_O/dipole2/xanes.in b/notebooks/test/mp-430/XSpectra/004_O/dipole2/xanes.in
new file mode 100644
index 00000000..31930714
--- /dev/null
+++ b/notebooks/test/mp-430/XSpectra/004_O/dipole2/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 2
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 1
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 3 0 0 0
diff --git a/notebooks/test/mp-430/XSpectra/004_O/dipole3/weight.txt b/notebooks/test/mp-430/XSpectra/004_O/dipole3/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-430/XSpectra/004_O/dipole3/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-430/XSpectra/004_O/dipole3/xanes.in b/notebooks/test/mp-430/XSpectra/004_O/dipole3/xanes.in
new file mode 100644
index 00000000..8d279603
--- /dev/null
+++ b/notebooks/test/mp-430/XSpectra/004_O/dipole3/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 2
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 0
+    xepsilon(3) = 1
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 3 0 0 0
diff --git a/notebooks/test/mp-430/XSpectra/004_O/es.in b/notebooks/test/mp-430/XSpectra/004_O/es.in
new file mode 100644
index 00000000..8248b3a5
--- /dev/null
+++ b/notebooks/test/mp-430/XSpectra/004_O/es.in
@@ -0,0 +1,130 @@
+&CONTROL
+  pseudo_dir = '../',
+  restart_mode = 'from_scratch',
+/
+&SYSTEM
+  degauss = 0.002,
+  ecutrho = 320,
+  ecutwfc = 40,
+  nspin = 1,
+  occupations = 'smearing',
+  smearing = 'gauss',
+  ibrav = 0,
+  nat = 96,
+  ntyp = 3,
+/
+&ELECTRONS
+  conv_thr = 9.6d-09,
+  mixing_beta = 0.4,
+/
+&IONS
+/
+&CELL
+/
+ATOMIC_SPECIES
+  O  15.9994 O.upf
+  O+  15.9994 O.fch.upf
+  Ti  47.8670 Ti.upf
+ATOMIC_POSITIONS crystal
+  Ti 0.361282 0.143426 0.276404
+  Ti 0.138718 0.106574 0.026404
+  Ti 0.138718 0.356574 0.223596
+  Ti 0.361282 0.393426 0.473596
+  Ti 0.361282 0.143426 0.776404
+  Ti 0.138718 0.106574 0.526404
+  Ti 0.138718 0.356574 0.723596
+  Ti 0.361282 0.393426 0.973596
+  Ti 0.361282 0.643426 0.276404
+  Ti 0.138718 0.606574 0.026404
+  Ti 0.138718 0.856574 0.223596
+  Ti 0.361282 0.893426 0.473596
+  Ti 0.361282 0.643426 0.776404
+  Ti 0.138718 0.606574 0.526404
+  Ti 0.138718 0.856574 0.723596
+  Ti 0.361282 0.893426 0.973596
+  Ti 0.861282 0.143426 0.276404
+  Ti 0.638718 0.106574 0.026404
+  Ti 0.638718 0.356574 0.223596
+  Ti 0.861282 0.393426 0.473596
+  Ti 0.861282 0.143426 0.776404
+  Ti 0.638718 0.106574 0.526404
+  Ti 0.638718 0.356574 0.723596
+  Ti 0.861282 0.393426 0.973596
+  Ti 0.861282 0.643426 0.276404
+  Ti 0.638718 0.606574 0.026404
+  Ti 0.638718 0.856574 0.223596
+  Ti 0.861282 0.893426 0.473596
+  Ti 0.861282 0.643426 0.776404
+  Ti 0.638718 0.606574 0.526404
+  Ti 0.638718 0.856574 0.723596
+  Ti 0.861282 0.893426 0.973596
+  O+ 0.277320 0.016614 0.128816
+  O 0.222680 0.233386 0.378816
+  O 0.222680 0.483386 0.371184
+  O 0.277320 0.266614 0.121184
+  O 0.468081 0.324222 0.338483
+  O 0.031919 0.425778 0.088483
+  O 0.031919 0.175778 0.161517
+  O 0.468081 0.074222 0.411517
+  O 0.277320 0.016614 0.628816
+  O 0.222680 0.233386 0.878816
+  O 0.222680 0.483386 0.871184
+  O 0.277320 0.266614 0.621184
+  O 0.468081 0.324222 0.838483
+  O 0.031919 0.425778 0.588483
+  O 0.031919 0.175778 0.661517
+  O 0.468081 0.074222 0.911517
+  O 0.277320 0.516614 0.128816
+  O 0.222680 0.733386 0.378816
+  O 0.222680 0.983386 0.371184
+  O 0.277320 0.766614 0.121184
+  O 0.468081 0.824222 0.338483
+  O 0.031919 0.925778 0.088483
+  O 0.031919 0.675778 0.161517
+  O 0.468081 0.574222 0.411517
+  O 0.277320 0.516614 0.628816
+  O 0.222680 0.733386 0.878816
+  O 0.222680 0.983386 0.871184
+  O 0.277320 0.766614 0.621184
+  O 0.468081 0.824222 0.838483
+  O 0.031919 0.925778 0.588483
+  O 0.031919 0.675778 0.661517
+  O 0.468081 0.574222 0.911517
+  O 0.777320 0.016614 0.128816
+  O 0.722680 0.233386 0.378816
+  O 0.722680 0.483386 0.371184
+  O 0.777320 0.266614 0.121184
+  O 0.968081 0.324222 0.338483
+  O 0.531919 0.425778 0.088483
+  O 0.531919 0.175778 0.161517
+  O 0.968081 0.074222 0.411517
+  O 0.777320 0.016614 0.628816
+  O 0.722680 0.233386 0.878816
+  O 0.722680 0.483386 0.871184
+  O 0.777320 0.266614 0.621184
+  O 0.968081 0.324222 0.838483
+  O 0.531919 0.425778 0.588483
+  O 0.531919 0.175778 0.661517
+  O 0.968081 0.074222 0.911517
+  O 0.777320 0.516614 0.128816
+  O 0.722680 0.733386 0.378816
+  O 0.722680 0.983386 0.371184
+  O 0.777320 0.766614 0.121184
+  O 0.968081 0.824222 0.338483
+  O 0.531919 0.925778 0.088483
+  O 0.531919 0.675778 0.161517
+  O 0.968081 0.574222 0.411517
+  O 0.777320 0.516614 0.628816
+  O 0.722680 0.733386 0.878816
+  O 0.722680 0.983386 0.871184
+  O 0.777320 0.766614 0.621184
+  O 0.968081 0.824222 0.838483
+  O 0.531919 0.925778 0.588483
+  O 0.531919 0.675778 0.661517
+  O 0.968081 0.574222 0.911517
+K_POINTS automatic
+  1 1 1 0 0 0
+CELL_PARAMETERS angstrom
+  9.624867 -0.101218 0.000000
+  -1.621221 9.950787 0.000000
+  0.000000 0.000000 9.743769
\ No newline at end of file
diff --git a/notebooks/test/mp-430/XSpectra/008_O/dipole1/weight.txt b/notebooks/test/mp-430/XSpectra/008_O/dipole1/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-430/XSpectra/008_O/dipole1/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-430/XSpectra/008_O/dipole1/xanes.in b/notebooks/test/mp-430/XSpectra/008_O/dipole1/xanes.in
new file mode 100644
index 00000000..4f1fbebf
--- /dev/null
+++ b/notebooks/test/mp-430/XSpectra/008_O/dipole1/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 2
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 1
+    xepsilon(2) = 0
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 3 0 0 0
diff --git a/notebooks/test/mp-430/XSpectra/008_O/dipole2/weight.txt b/notebooks/test/mp-430/XSpectra/008_O/dipole2/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-430/XSpectra/008_O/dipole2/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-430/XSpectra/008_O/dipole2/xanes.in b/notebooks/test/mp-430/XSpectra/008_O/dipole2/xanes.in
new file mode 100644
index 00000000..31930714
--- /dev/null
+++ b/notebooks/test/mp-430/XSpectra/008_O/dipole2/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 2
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 1
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 3 0 0 0
diff --git a/notebooks/test/mp-430/XSpectra/008_O/dipole3/weight.txt b/notebooks/test/mp-430/XSpectra/008_O/dipole3/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-430/XSpectra/008_O/dipole3/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-430/XSpectra/008_O/dipole3/xanes.in b/notebooks/test/mp-430/XSpectra/008_O/dipole3/xanes.in
new file mode 100644
index 00000000..8d279603
--- /dev/null
+++ b/notebooks/test/mp-430/XSpectra/008_O/dipole3/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 2
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 0
+    xepsilon(3) = 1
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 3 0 0 0
diff --git a/notebooks/test/mp-430/XSpectra/008_O/es.in b/notebooks/test/mp-430/XSpectra/008_O/es.in
new file mode 100644
index 00000000..c4451514
--- /dev/null
+++ b/notebooks/test/mp-430/XSpectra/008_O/es.in
@@ -0,0 +1,130 @@
+&CONTROL
+  pseudo_dir = '../',
+  restart_mode = 'from_scratch',
+/
+&SYSTEM
+  degauss = 0.002,
+  ecutrho = 320,
+  ecutwfc = 40,
+  nspin = 1,
+  occupations = 'smearing',
+  smearing = 'gauss',
+  ibrav = 0,
+  nat = 96,
+  ntyp = 3,
+/
+&ELECTRONS
+  conv_thr = 9.6d-09,
+  mixing_beta = 0.4,
+/
+&IONS
+/
+&CELL
+/
+ATOMIC_SPECIES
+  O  15.9994 O.upf
+  O+  15.9994 O.fch.upf
+  Ti  47.8670 Ti.upf
+ATOMIC_POSITIONS crystal
+  Ti 0.361282 0.143426 0.276404
+  Ti 0.138718 0.106574 0.026404
+  Ti 0.138718 0.356574 0.223596
+  Ti 0.361282 0.393426 0.473596
+  Ti 0.361282 0.143426 0.776404
+  Ti 0.138718 0.106574 0.526404
+  Ti 0.138718 0.356574 0.723596
+  Ti 0.361282 0.393426 0.973596
+  Ti 0.361282 0.643426 0.276404
+  Ti 0.138718 0.606574 0.026404
+  Ti 0.138718 0.856574 0.223596
+  Ti 0.361282 0.893426 0.473596
+  Ti 0.361282 0.643426 0.776404
+  Ti 0.138718 0.606574 0.526404
+  Ti 0.138718 0.856574 0.723596
+  Ti 0.361282 0.893426 0.973596
+  Ti 0.861282 0.143426 0.276404
+  Ti 0.638718 0.106574 0.026404
+  Ti 0.638718 0.356574 0.223596
+  Ti 0.861282 0.393426 0.473596
+  Ti 0.861282 0.143426 0.776404
+  Ti 0.638718 0.106574 0.526404
+  Ti 0.638718 0.356574 0.723596
+  Ti 0.861282 0.393426 0.973596
+  Ti 0.861282 0.643426 0.276404
+  Ti 0.638718 0.606574 0.026404
+  Ti 0.638718 0.856574 0.223596
+  Ti 0.861282 0.893426 0.473596
+  Ti 0.861282 0.643426 0.776404
+  Ti 0.638718 0.606574 0.526404
+  Ti 0.638718 0.856574 0.723596
+  Ti 0.861282 0.893426 0.973596
+  O 0.277320 0.016614 0.128816
+  O 0.222680 0.233386 0.378816
+  O 0.222680 0.483386 0.371184
+  O 0.277320 0.266614 0.121184
+  O+ 0.468081 0.324222 0.338483
+  O 0.031919 0.425778 0.088483
+  O 0.031919 0.175778 0.161517
+  O 0.468081 0.074222 0.411517
+  O 0.277320 0.016614 0.628816
+  O 0.222680 0.233386 0.878816
+  O 0.222680 0.483386 0.871184
+  O 0.277320 0.266614 0.621184
+  O 0.468081 0.324222 0.838483
+  O 0.031919 0.425778 0.588483
+  O 0.031919 0.175778 0.661517
+  O 0.468081 0.074222 0.911517
+  O 0.277320 0.516614 0.128816
+  O 0.222680 0.733386 0.378816
+  O 0.222680 0.983386 0.371184
+  O 0.277320 0.766614 0.121184
+  O 0.468081 0.824222 0.338483
+  O 0.031919 0.925778 0.088483
+  O 0.031919 0.675778 0.161517
+  O 0.468081 0.574222 0.411517
+  O 0.277320 0.516614 0.628816
+  O 0.222680 0.733386 0.878816
+  O 0.222680 0.983386 0.871184
+  O 0.277320 0.766614 0.621184
+  O 0.468081 0.824222 0.838483
+  O 0.031919 0.925778 0.588483
+  O 0.031919 0.675778 0.661517
+  O 0.468081 0.574222 0.911517
+  O 0.777320 0.016614 0.128816
+  O 0.722680 0.233386 0.378816
+  O 0.722680 0.483386 0.371184
+  O 0.777320 0.266614 0.121184
+  O 0.968081 0.324222 0.338483
+  O 0.531919 0.425778 0.088483
+  O 0.531919 0.175778 0.161517
+  O 0.968081 0.074222 0.411517
+  O 0.777320 0.016614 0.628816
+  O 0.722680 0.233386 0.878816
+  O 0.722680 0.483386 0.871184
+  O 0.777320 0.266614 0.621184
+  O 0.968081 0.324222 0.838483
+  O 0.531919 0.425778 0.588483
+  O 0.531919 0.175778 0.661517
+  O 0.968081 0.074222 0.911517
+  O 0.777320 0.516614 0.128816
+  O 0.722680 0.733386 0.378816
+  O 0.722680 0.983386 0.371184
+  O 0.777320 0.766614 0.121184
+  O 0.968081 0.824222 0.338483
+  O 0.531919 0.925778 0.088483
+  O 0.531919 0.675778 0.161517
+  O 0.968081 0.574222 0.411517
+  O 0.777320 0.516614 0.628816
+  O 0.722680 0.733386 0.878816
+  O 0.722680 0.983386 0.871184
+  O 0.777320 0.766614 0.621184
+  O 0.968081 0.824222 0.838483
+  O 0.531919 0.925778 0.588483
+  O 0.531919 0.675778 0.661517
+  O 0.968081 0.574222 0.911517
+K_POINTS automatic
+  1 1 1 0 0 0
+CELL_PARAMETERS angstrom
+  9.624867 -0.101218 0.000000
+  -1.621221 9.950787 0.000000
+  0.000000 0.000000 9.743769
\ No newline at end of file
diff --git a/notebooks/test/mp-430/XSpectra/GS/gs.in b/notebooks/test/mp-430/XSpectra/GS/gs.in
new file mode 100644
index 00000000..8d2f0194
--- /dev/null
+++ b/notebooks/test/mp-430/XSpectra/GS/gs.in
@@ -0,0 +1,129 @@
+&CONTROL
+  pseudo_dir = '../',
+  restart_mode = 'from_scratch',
+/
+&SYSTEM
+  degauss = 0.002,
+  ecutrho = 320,
+  ecutwfc = 40,
+  nspin = 1,
+  occupations = 'smearing',
+  smearing = 'gauss',
+  ibrav = 0,
+  nat = 96,
+  ntyp = 2,
+/
+&ELECTRONS
+  conv_thr = 9.6d-09,
+  mixing_beta = 0.4,
+/
+&IONS
+/
+&CELL
+/
+ATOMIC_SPECIES
+  O  15.9994 O.upf
+  Ti  47.8670 Ti.upf
+ATOMIC_POSITIONS crystal
+  Ti 0.361282 0.143426 0.276404
+  Ti 0.138718 0.106574 0.026404
+  Ti 0.138718 0.356574 0.223596
+  Ti 0.361282 0.393426 0.473596
+  Ti 0.361282 0.143426 0.776404
+  Ti 0.138718 0.106574 0.526404
+  Ti 0.138718 0.356574 0.723596
+  Ti 0.361282 0.393426 0.973596
+  Ti 0.361282 0.643426 0.276404
+  Ti 0.138718 0.606574 0.026404
+  Ti 0.138718 0.856574 0.223596
+  Ti 0.361282 0.893426 0.473596
+  Ti 0.361282 0.643426 0.776404
+  Ti 0.138718 0.606574 0.526404
+  Ti 0.138718 0.856574 0.723596
+  Ti 0.361282 0.893426 0.973596
+  Ti 0.861282 0.143426 0.276404
+  Ti 0.638718 0.106574 0.026404
+  Ti 0.638718 0.356574 0.223596
+  Ti 0.861282 0.393426 0.473596
+  Ti 0.861282 0.143426 0.776404
+  Ti 0.638718 0.106574 0.526404
+  Ti 0.638718 0.356574 0.723596
+  Ti 0.861282 0.393426 0.973596
+  Ti 0.861282 0.643426 0.276404
+  Ti 0.638718 0.606574 0.026404
+  Ti 0.638718 0.856574 0.223596
+  Ti 0.861282 0.893426 0.473596
+  Ti 0.861282 0.643426 0.776404
+  Ti 0.638718 0.606574 0.526404
+  Ti 0.638718 0.856574 0.723596
+  Ti 0.861282 0.893426 0.973596
+  O 0.277320 0.016614 0.128816
+  O 0.222680 0.233386 0.378816
+  O 0.222680 0.483386 0.371184
+  O 0.277320 0.266614 0.121184
+  O 0.468081 0.324222 0.338483
+  O 0.031919 0.425778 0.088483
+  O 0.031919 0.175778 0.161517
+  O 0.468081 0.074222 0.411517
+  O 0.277320 0.016614 0.628816
+  O 0.222680 0.233386 0.878816
+  O 0.222680 0.483386 0.871184
+  O 0.277320 0.266614 0.621184
+  O 0.468081 0.324222 0.838483
+  O 0.031919 0.425778 0.588483
+  O 0.031919 0.175778 0.661517
+  O 0.468081 0.074222 0.911517
+  O 0.277320 0.516614 0.128816
+  O 0.222680 0.733386 0.378816
+  O 0.222680 0.983386 0.371184
+  O 0.277320 0.766614 0.121184
+  O 0.468081 0.824222 0.338483
+  O 0.031919 0.925778 0.088483
+  O 0.031919 0.675778 0.161517
+  O 0.468081 0.574222 0.411517
+  O 0.277320 0.516614 0.628816
+  O 0.222680 0.733386 0.878816
+  O 0.222680 0.983386 0.871184
+  O 0.277320 0.766614 0.621184
+  O 0.468081 0.824222 0.838483
+  O 0.031919 0.925778 0.588483
+  O 0.031919 0.675778 0.661517
+  O 0.468081 0.574222 0.911517
+  O 0.777320 0.016614 0.128816
+  O 0.722680 0.233386 0.378816
+  O 0.722680 0.483386 0.371184
+  O 0.777320 0.266614 0.121184
+  O 0.968081 0.324222 0.338483
+  O 0.531919 0.425778 0.088483
+  O 0.531919 0.175778 0.161517
+  O 0.968081 0.074222 0.411517
+  O 0.777320 0.016614 0.628816
+  O 0.722680 0.233386 0.878816
+  O 0.722680 0.483386 0.871184
+  O 0.777320 0.266614 0.621184
+  O 0.968081 0.324222 0.838483
+  O 0.531919 0.425778 0.588483
+  O 0.531919 0.175778 0.661517
+  O 0.968081 0.074222 0.911517
+  O 0.777320 0.516614 0.128816
+  O 0.722680 0.733386 0.378816
+  O 0.722680 0.983386 0.371184
+  O 0.777320 0.766614 0.121184
+  O 0.968081 0.824222 0.338483
+  O 0.531919 0.925778 0.088483
+  O 0.531919 0.675778 0.161517
+  O 0.968081 0.574222 0.411517
+  O 0.777320 0.516614 0.628816
+  O 0.722680 0.733386 0.878816
+  O 0.722680 0.983386 0.871184
+  O 0.777320 0.766614 0.621184
+  O 0.968081 0.824222 0.838483
+  O 0.531919 0.925778 0.588483
+  O 0.531919 0.675778 0.661517
+  O 0.968081 0.574222 0.911517
+K_POINTS automatic
+  1 1 1 0 0 0
+CELL_PARAMETERS angstrom
+  9.624867 -0.101218 0.000000
+  -1.621221 9.950787 0.000000
+  0.000000 0.000000 9.743769
\ No newline at end of file
diff --git a/notebooks/test/mp-430/multiplicity.json b/notebooks/test/mp-430/multiplicity.json
new file mode 100644
index 00000000..a5852497
--- /dev/null
+++ b/notebooks/test/mp-430/multiplicity.json
@@ -0,0 +1,5 @@
+{
+    "0": 4,
+    "4": 4,
+    "8": 4
+}
\ No newline at end of file
diff --git a/notebooks/test/mp-458/FDMNES/Ti/Ti_in.txt b/notebooks/test/mp-458/FDMNES/Ti/Ti_in.txt
new file mode 100644
index 00000000..aaa5be10
--- /dev/null
+++ b/notebooks/test/mp-458/FDMNES/Ti/Ti_in.txt
@@ -0,0 +1,45 @@
+Filout
+  Ti
+
+Range
+  -5. 0.2 60.
+
+Radius
+  5.0
+
+Energpho
+
+Memory_save
+
+Quadrupole
+
+Spinorbit
+
+SCF
+
+Full_atom
+
+Perdew
+
+Crystal 
+5.4574 5.4574 5.4574 55.8 55.8 55.8
+  22 0.3445 0.3445 0.3445
+  22 0.1555 0.1555 0.1555
+  22 0.6555 0.6555 0.6555
+  22 0.8445 0.8445 0.8445
+  8 0.5644 0.9356 0.2500
+  8 0.2500 0.5644 0.9356
+  8 0.9356 0.2500 0.5644
+  8 0.4356 0.0644 0.7500
+  8 0.7500 0.4356 0.0644
+  8 0.0644 0.7500 0.4356
+
+Z_Absorber
+  22
+
+Edge 
+  K
+
+Convolution 
+
+End
\ No newline at end of file
diff --git a/notebooks/test/mp-458/POSCAR b/notebooks/test/mp-458/POSCAR
new file mode 100644
index 00000000..98426a77
--- /dev/null
+++ b/notebooks/test/mp-458/POSCAR
@@ -0,0 +1,18 @@
+Ti4 O6
+1.0
+   4.5339862200000001    0.0254487700000000    3.0372856700000002
+   1.6343676000000000    4.2292478899999999    3.0372856499999998
+   0.0368945900000000    0.0254487600000000    5.4571774000000000
+Ti O
+4 6
+direct
+   0.3445374700000000    0.3445374700000000    0.3445374700000000 Ti
+   0.1554625300000000    0.1554625300000000    0.1554625300000000 Ti
+   0.6554625300000000    0.6554625300000000    0.6554625300000000 Ti
+   0.8445374700000000    0.8445374700000000    0.8445374700000000 Ti
+   0.5643944600000000    0.9356055400000001    0.2500000000000000 O
+   0.2500000000000000    0.5643944600000000    0.9356055400000001 O
+   0.9356055400000001    0.2500000000000000    0.5643944600000000 O
+   0.4356055400000000    0.0643944600000000    0.7500000000000000 O
+   0.7500000000000000    0.4356055400000000    0.0643944600000000 O
+   0.0643944600000000    0.7500000000000000    0.4356055400000000 O
diff --git a/notebooks/test/mp-458/XSpectra/004_O/dipole1/weight.txt b/notebooks/test/mp-458/XSpectra/004_O/dipole1/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-458/XSpectra/004_O/dipole1/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-458/XSpectra/004_O/dipole1/xanes.in b/notebooks/test/mp-458/XSpectra/004_O/dipole1/xanes.in
new file mode 100644
index 00000000..4f1fbebf
--- /dev/null
+++ b/notebooks/test/mp-458/XSpectra/004_O/dipole1/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 2
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 1
+    xepsilon(2) = 0
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 3 0 0 0
diff --git a/notebooks/test/mp-458/XSpectra/004_O/dipole2/weight.txt b/notebooks/test/mp-458/XSpectra/004_O/dipole2/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-458/XSpectra/004_O/dipole2/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-458/XSpectra/004_O/dipole2/xanes.in b/notebooks/test/mp-458/XSpectra/004_O/dipole2/xanes.in
new file mode 100644
index 00000000..31930714
--- /dev/null
+++ b/notebooks/test/mp-458/XSpectra/004_O/dipole2/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 2
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 1
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 3 0 0 0
diff --git a/notebooks/test/mp-458/XSpectra/004_O/dipole3/weight.txt b/notebooks/test/mp-458/XSpectra/004_O/dipole3/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-458/XSpectra/004_O/dipole3/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-458/XSpectra/004_O/dipole3/xanes.in b/notebooks/test/mp-458/XSpectra/004_O/dipole3/xanes.in
new file mode 100644
index 00000000..8d279603
--- /dev/null
+++ b/notebooks/test/mp-458/XSpectra/004_O/dipole3/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 2
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 0
+    xepsilon(3) = 1
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 3 0 0 0
diff --git a/notebooks/test/mp-458/XSpectra/004_O/es.in b/notebooks/test/mp-458/XSpectra/004_O/es.in
new file mode 100644
index 00000000..47b39446
--- /dev/null
+++ b/notebooks/test/mp-458/XSpectra/004_O/es.in
@@ -0,0 +1,114 @@
+&CONTROL
+  pseudo_dir = '../',
+  restart_mode = 'from_scratch',
+/
+&SYSTEM
+  degauss = 0.002,
+  ecutrho = 320,
+  ecutwfc = 40,
+  nspin = 1,
+  occupations = 'smearing',
+  smearing = 'gauss',
+  ibrav = 0,
+  nat = 80,
+  ntyp = 3,
+/
+&ELECTRONS
+  conv_thr = 8d-09,
+  mixing_beta = 0.4,
+/
+&IONS
+/
+&CELL
+/
+ATOMIC_SPECIES
+  O  15.9994 O.upf
+  O+  15.9994 O.fch.upf
+  Ti  47.8670 Ti.upf
+ATOMIC_POSITIONS crystal
+  Ti 0.172269 0.172269 0.172269
+  Ti 0.077731 0.077731 0.077731
+  Ti 0.327731 0.327731 0.327731
+  Ti 0.422269 0.422269 0.422269
+  Ti 0.172269 0.172269 0.672269
+  Ti 0.077731 0.077731 0.577731
+  Ti 0.327731 0.327731 0.827731
+  Ti 0.422269 0.422269 0.922269
+  Ti 0.172269 0.672269 0.172269
+  Ti 0.077731 0.577731 0.077731
+  Ti 0.327731 0.827731 0.327731
+  Ti 0.422269 0.922269 0.422269
+  Ti 0.172269 0.672269 0.672269
+  Ti 0.077731 0.577731 0.577731
+  Ti 0.327731 0.827731 0.827731
+  Ti 0.422269 0.922269 0.922269
+  Ti 0.672269 0.172269 0.172269
+  Ti 0.577731 0.077731 0.077731
+  Ti 0.827731 0.327731 0.327731
+  Ti 0.922269 0.422269 0.422269
+  Ti 0.672269 0.172269 0.672269
+  Ti 0.577731 0.077731 0.577731
+  Ti 0.827731 0.327731 0.827731
+  Ti 0.922269 0.422269 0.922269
+  Ti 0.672269 0.672269 0.172269
+  Ti 0.577731 0.577731 0.077731
+  Ti 0.827731 0.827731 0.327731
+  Ti 0.922269 0.922269 0.422269
+  Ti 0.672269 0.672269 0.672269
+  Ti 0.577731 0.577731 0.577731
+  Ti 0.827731 0.827731 0.827731
+  Ti 0.922269 0.922269 0.922269
+  O+ 0.282197 0.467803 0.125000
+  O 0.125000 0.282197 0.467803
+  O 0.467803 0.125000 0.282197
+  O 0.217803 0.032197 0.375000
+  O 0.375000 0.217803 0.032197
+  O 0.032197 0.375000 0.217803
+  O 0.282197 0.467803 0.625000
+  O 0.125000 0.282197 0.967803
+  O 0.467803 0.125000 0.782197
+  O 0.217803 0.032197 0.875000
+  O 0.375000 0.217803 0.532197
+  O 0.032197 0.375000 0.717803
+  O 0.282197 0.967803 0.125000
+  O 0.125000 0.782197 0.467803
+  O 0.467803 0.625000 0.282197
+  O 0.217803 0.532197 0.375000
+  O 0.375000 0.717803 0.032197
+  O 0.032197 0.875000 0.217803
+  O 0.282197 0.967803 0.625000
+  O 0.125000 0.782197 0.967803
+  O 0.467803 0.625000 0.782197
+  O 0.217803 0.532197 0.875000
+  O 0.375000 0.717803 0.532197
+  O 0.032197 0.875000 0.717803
+  O 0.782197 0.467803 0.125000
+  O 0.625000 0.282197 0.467803
+  O 0.967803 0.125000 0.282197
+  O 0.717803 0.032197 0.375000
+  O 0.875000 0.217803 0.032197
+  O 0.532197 0.375000 0.217803
+  O 0.782197 0.467803 0.625000
+  O 0.625000 0.282197 0.967803
+  O 0.967803 0.125000 0.782197
+  O 0.717803 0.032197 0.875000
+  O 0.875000 0.217803 0.532197
+  O 0.532197 0.375000 0.717803
+  O 0.782197 0.967803 0.125000
+  O 0.625000 0.782197 0.467803
+  O 0.967803 0.625000 0.282197
+  O 0.717803 0.532197 0.375000
+  O 0.875000 0.717803 0.032197
+  O 0.532197 0.875000 0.217803
+  O 0.782197 0.967803 0.625000
+  O 0.625000 0.782197 0.967803
+  O 0.967803 0.625000 0.782197
+  O 0.717803 0.532197 0.875000
+  O 0.875000 0.717803 0.532197
+  O 0.532197 0.875000 0.717803
+K_POINTS automatic
+  1 1 1 0 0 0
+CELL_PARAMETERS angstrom
+  9.067972 0.050898 6.074571
+  3.268735 8.458496 6.074571
+  0.073789 0.050898 10.914355
\ No newline at end of file
diff --git a/notebooks/test/mp-458/XSpectra/GS/gs.in b/notebooks/test/mp-458/XSpectra/GS/gs.in
new file mode 100644
index 00000000..054ebc47
--- /dev/null
+++ b/notebooks/test/mp-458/XSpectra/GS/gs.in
@@ -0,0 +1,113 @@
+&CONTROL
+  pseudo_dir = '../',
+  restart_mode = 'from_scratch',
+/
+&SYSTEM
+  degauss = 0.002,
+  ecutrho = 320,
+  ecutwfc = 40,
+  nspin = 1,
+  occupations = 'smearing',
+  smearing = 'gauss',
+  ibrav = 0,
+  nat = 80,
+  ntyp = 2,
+/
+&ELECTRONS
+  conv_thr = 8d-09,
+  mixing_beta = 0.4,
+/
+&IONS
+/
+&CELL
+/
+ATOMIC_SPECIES
+  O  15.9994 O.upf
+  Ti  47.8670 Ti.upf
+ATOMIC_POSITIONS crystal
+  Ti 0.172269 0.172269 0.172269
+  Ti 0.077731 0.077731 0.077731
+  Ti 0.327731 0.327731 0.327731
+  Ti 0.422269 0.422269 0.422269
+  Ti 0.172269 0.172269 0.672269
+  Ti 0.077731 0.077731 0.577731
+  Ti 0.327731 0.327731 0.827731
+  Ti 0.422269 0.422269 0.922269
+  Ti 0.172269 0.672269 0.172269
+  Ti 0.077731 0.577731 0.077731
+  Ti 0.327731 0.827731 0.327731
+  Ti 0.422269 0.922269 0.422269
+  Ti 0.172269 0.672269 0.672269
+  Ti 0.077731 0.577731 0.577731
+  Ti 0.327731 0.827731 0.827731
+  Ti 0.422269 0.922269 0.922269
+  Ti 0.672269 0.172269 0.172269
+  Ti 0.577731 0.077731 0.077731
+  Ti 0.827731 0.327731 0.327731
+  Ti 0.922269 0.422269 0.422269
+  Ti 0.672269 0.172269 0.672269
+  Ti 0.577731 0.077731 0.577731
+  Ti 0.827731 0.327731 0.827731
+  Ti 0.922269 0.422269 0.922269
+  Ti 0.672269 0.672269 0.172269
+  Ti 0.577731 0.577731 0.077731
+  Ti 0.827731 0.827731 0.327731
+  Ti 0.922269 0.922269 0.422269
+  Ti 0.672269 0.672269 0.672269
+  Ti 0.577731 0.577731 0.577731
+  Ti 0.827731 0.827731 0.827731
+  Ti 0.922269 0.922269 0.922269
+  O 0.282197 0.467803 0.125000
+  O 0.125000 0.282197 0.467803
+  O 0.467803 0.125000 0.282197
+  O 0.217803 0.032197 0.375000
+  O 0.375000 0.217803 0.032197
+  O 0.032197 0.375000 0.217803
+  O 0.282197 0.467803 0.625000
+  O 0.125000 0.282197 0.967803
+  O 0.467803 0.125000 0.782197
+  O 0.217803 0.032197 0.875000
+  O 0.375000 0.217803 0.532197
+  O 0.032197 0.375000 0.717803
+  O 0.282197 0.967803 0.125000
+  O 0.125000 0.782197 0.467803
+  O 0.467803 0.625000 0.282197
+  O 0.217803 0.532197 0.375000
+  O 0.375000 0.717803 0.032197
+  O 0.032197 0.875000 0.217803
+  O 0.282197 0.967803 0.625000
+  O 0.125000 0.782197 0.967803
+  O 0.467803 0.625000 0.782197
+  O 0.217803 0.532197 0.875000
+  O 0.375000 0.717803 0.532197
+  O 0.032197 0.875000 0.717803
+  O 0.782197 0.467803 0.125000
+  O 0.625000 0.282197 0.467803
+  O 0.967803 0.125000 0.282197
+  O 0.717803 0.032197 0.375000
+  O 0.875000 0.217803 0.032197
+  O 0.532197 0.375000 0.217803
+  O 0.782197 0.467803 0.625000
+  O 0.625000 0.282197 0.967803
+  O 0.967803 0.125000 0.782197
+  O 0.717803 0.032197 0.875000
+  O 0.875000 0.217803 0.532197
+  O 0.532197 0.375000 0.717803
+  O 0.782197 0.967803 0.125000
+  O 0.625000 0.782197 0.467803
+  O 0.967803 0.625000 0.282197
+  O 0.717803 0.532197 0.375000
+  O 0.875000 0.717803 0.032197
+  O 0.532197 0.875000 0.217803
+  O 0.782197 0.967803 0.625000
+  O 0.625000 0.782197 0.967803
+  O 0.967803 0.625000 0.782197
+  O 0.717803 0.532197 0.875000
+  O 0.875000 0.717803 0.532197
+  O 0.532197 0.875000 0.717803
+K_POINTS automatic
+  1 1 1 0 0 0
+CELL_PARAMETERS angstrom
+  9.067972 0.050898 6.074571
+  3.268735 8.458496 6.074571
+  0.073789 0.050898 10.914355
\ No newline at end of file
diff --git a/notebooks/test/mp-458/multiplicity.json b/notebooks/test/mp-458/multiplicity.json
new file mode 100644
index 00000000..b19b6de4
--- /dev/null
+++ b/notebooks/test/mp-458/multiplicity.json
@@ -0,0 +1,4 @@
+{
+    "0": 4,
+    "4": 6
+}
\ No newline at end of file
diff --git a/notebooks/test/mp-754147/FDMNES/Ti/Ti_in.txt b/notebooks/test/mp-754147/FDMNES/Ti/Ti_in.txt
new file mode 100644
index 00000000..427007ca
--- /dev/null
+++ b/notebooks/test/mp-754147/FDMNES/Ti/Ti_in.txt
@@ -0,0 +1,55 @@
+Filout
+  Ti
+
+Range
+  -5. 0.2 60.
+
+Radius
+  5.0
+
+Energpho
+
+Memory_save
+
+Quadrupole
+
+Spinorbit
+
+SCF
+
+Full_atom
+
+Perdew
+
+Crystal 
+5.2344 5.2569 7.7575 82.4 70.5 67.7
+  3 0.1020 0.5001 0.7971
+  3 0.1989 0.0010 0.5994
+  3 0.4991 0.4998 0.9992
+  3 0.7983 0.9993 0.4034
+  22 0.6926 0.5054 0.6030
+  22 0.0022 0.0049 0.9971
+  27 0.2995 0.4998 0.4003
+  27 0.3953 0.9997 0.2097
+  27 0.9003 0.4992 0.1999
+  27 0.6061 0.9968 0.7936
+  8 0.1444 0.7555 0.1878
+  8 0.0386 0.2607 0.4076
+  8 0.3473 0.7473 0.7997
+  8 0.5459 0.7442 0.4133
+  8 0.6677 0.2457 0.1878
+  8 0.2386 0.2213 0.9980
+  8 0.4746 0.2721 0.5999
+  8 0.7644 0.7731 0.0031
+  8 0.9294 0.7248 0.5995
+  8 0.8547 0.2493 0.8007
+
+Z_Absorber
+  22
+
+Edge 
+  K
+
+Convolution 
+
+End
\ No newline at end of file
diff --git a/notebooks/test/mp-754147/POSCAR b/notebooks/test/mp-754147/POSCAR
new file mode 100644
index 00000000..445f144b
--- /dev/null
+++ b/notebooks/test/mp-754147/POSCAR
@@ -0,0 +1,28 @@
+Li4 Ti2 Co4 O10
+1.0
+   5.2343739999999999    0.0000000000000000    0.0000000000000000
+   1.9955010000000000    4.8633990000000002    0.0000000000000000
+   2.5852279999999999    0.0447100000000000    7.3138759999999996
+Li Ti Co O
+4 2 4 10
+direct
+   0.1019500000000000    0.5001169999999990    0.7970619999999990 Li
+   0.1988540000000000    0.0009880000000000    0.5994349999999991 Li
+   0.4991060000000000    0.4997959999999990    0.9992479999999990 Li
+   0.7983070000000000    0.9993440000000000    0.4033850000000000 Li
+   0.6926270000000000    0.5054240000000000    0.6029749999999990 Ti
+   0.0022069999999990    0.0048600000000000    0.9971289999999990 Ti
+   0.2995160000000000    0.4998200000000000    0.4003130000000000 Co
+   0.3952650000000000    0.9996969999999999    0.2096519999999990 Co
+   0.9003089999999990    0.4992069999999990    0.1998820000000000 Co
+   0.6061259999999991    0.9968220000000000    0.7936440000000000 Co
+   0.1444129999999990    0.7555069999999990    0.1877510000000000 O
+   0.0385869999999990    0.2607460000000000    0.4075680000000000 O
+   0.3473469999999990    0.7472900000000000    0.7997250000000000 O
+   0.5459010000000000    0.7441880000000000    0.4133100000000000 O
+   0.6677339999999991    0.2457309999999990    0.1878189999999990 O
+   0.2385840000000000    0.2212690000000000    0.9979760000000000 O
+   0.4746200000000000    0.2720690000000000    0.5999050000000000 O
+   0.7644240000000000    0.7730779999999990    0.0030689999999990 O
+   0.9294000000000000    0.7247509999999990    0.5994780000000000 O
+   0.8547220000000000    0.2492970000000000    0.8006740000000000 O
diff --git a/notebooks/test/mp-754147/XSpectra/010_O/dipole1/weight.txt b/notebooks/test/mp-754147/XSpectra/010_O/dipole1/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/010_O/dipole1/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/010_O/dipole1/xanes.in b/notebooks/test/mp-754147/XSpectra/010_O/dipole1/xanes.in
new file mode 100644
index 00000000..4c255400
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/010_O/dipole1/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 4
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 1
+    xepsilon(2) = 0
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/010_O/dipole2/weight.txt b/notebooks/test/mp-754147/XSpectra/010_O/dipole2/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/010_O/dipole2/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/010_O/dipole2/xanes.in b/notebooks/test/mp-754147/XSpectra/010_O/dipole2/xanes.in
new file mode 100644
index 00000000..064efa5c
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/010_O/dipole2/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 4
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 1
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/010_O/dipole3/weight.txt b/notebooks/test/mp-754147/XSpectra/010_O/dipole3/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/010_O/dipole3/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/010_O/dipole3/xanes.in b/notebooks/test/mp-754147/XSpectra/010_O/dipole3/xanes.in
new file mode 100644
index 00000000..fc9f0597
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/010_O/dipole3/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 4
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 0
+    xepsilon(3) = 1
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/010_O/es.in b/notebooks/test/mp-754147/XSpectra/010_O/es.in
new file mode 100644
index 00000000..d621dddc
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/010_O/es.in
@@ -0,0 +1,196 @@
+&CONTROL
+  pseudo_dir = '../',
+  restart_mode = 'from_scratch',
+/
+&SYSTEM
+  degauss = 0.002,
+  ecutrho = 320,
+  ecutwfc = 40,
+  nspin = 1,
+  occupations = 'smearing',
+  smearing = 'gauss',
+  ibrav = 0,
+  nat = 160,
+  ntyp = 5,
+/
+&ELECTRONS
+  conv_thr = 1.6d-08,
+  mixing_beta = 0.4,
+/
+&IONS
+/
+&CELL
+/
+ATOMIC_SPECIES
+  Co  58.9332 Co.upf
+  Li  6.9410 Li.upf
+  O  15.9994 O.upf
+  O+  15.9994 O.fch.upf
+  Ti  47.8670 Ti.upf
+ATOMIC_POSITIONS crystal
+  Li 0.050975 0.250058 0.398531
+  Li 0.099427 0.000494 0.299717
+  Li 0.249553 0.249898 0.499624
+  Li 0.399153 0.499672 0.201692
+  Li 0.050975 0.250058 0.898531
+  Li 0.099427 0.000494 0.799717
+  Li 0.249553 0.249898 0.999624
+  Li 0.399153 0.499672 0.701692
+  Li 0.050975 0.750058 0.398531
+  Li 0.099427 0.500494 0.299717
+  Li 0.249553 0.749898 0.499624
+  Li 0.399153 0.999672 0.201692
+  Li 0.050975 0.750058 0.898531
+  Li 0.099427 0.500494 0.799717
+  Li 0.249553 0.749898 0.999624
+  Li 0.399153 0.999672 0.701692
+  Li 0.550975 0.250058 0.398531
+  Li 0.599427 0.000494 0.299717
+  Li 0.749553 0.249898 0.499624
+  Li 0.899153 0.499672 0.201692
+  Li 0.550975 0.250058 0.898531
+  Li 0.599427 0.000494 0.799717
+  Li 0.749553 0.249898 0.999624
+  Li 0.899153 0.499672 0.701692
+  Li 0.550975 0.750058 0.398531
+  Li 0.599427 0.500494 0.299717
+  Li 0.749553 0.749898 0.499624
+  Li 0.899153 0.999672 0.201692
+  Li 0.550975 0.750058 0.898531
+  Li 0.599427 0.500494 0.799717
+  Li 0.749553 0.749898 0.999624
+  Li 0.899153 0.999672 0.701692
+  Ti 0.346313 0.252712 0.301487
+  Ti 0.001103 0.002430 0.498564
+  Ti 0.346313 0.252712 0.801487
+  Ti 0.001103 0.002430 0.998564
+  Ti 0.346313 0.752712 0.301487
+  Ti 0.001103 0.502430 0.498564
+  Ti 0.346314 0.752712 0.801487
+  Ti 0.001103 0.502430 0.998564
+  Ti 0.846314 0.252712 0.301487
+  Ti 0.501103 0.002430 0.498564
+  Ti 0.846314 0.252712 0.801487
+  Ti 0.501103 0.002430 0.998564
+  Ti 0.846313 0.752712 0.301487
+  Ti 0.501103 0.502430 0.498564
+  Ti 0.846314 0.752712 0.801487
+  Ti 0.501103 0.502430 0.998564
+  Co 0.149758 0.249910 0.200157
+  Co 0.197632 0.499848 0.104826
+  Co 0.450154 0.249603 0.099941
+  Co 0.303063 0.498411 0.396822
+  Co 0.149758 0.249910 0.700157
+  Co 0.197632 0.499849 0.604826
+  Co 0.450154 0.249603 0.599941
+  Co 0.303063 0.498411 0.896822
+  Co 0.149758 0.749910 0.200157
+  Co 0.197632 0.999849 0.104826
+  Co 0.450154 0.749603 0.099941
+  Co 0.303063 0.998411 0.396822
+  Co 0.149758 0.749910 0.700157
+  Co 0.197632 0.999849 0.604826
+  Co 0.450154 0.749603 0.599941
+  Co 0.303063 0.998411 0.896822
+  Co 0.649758 0.249910 0.200157
+  Co 0.697632 0.499848 0.104826
+  Co 0.950154 0.249603 0.099941
+  Co 0.803063 0.498411 0.396822
+  Co 0.649758 0.249910 0.700157
+  Co 0.697632 0.499849 0.604826
+  Co 0.950154 0.249603 0.599941
+  Co 0.803063 0.498411 0.896822
+  Co 0.649758 0.749910 0.200157
+  Co 0.697632 0.999849 0.104826
+  Co 0.950154 0.749603 0.099941
+  Co 0.803063 0.998411 0.396822
+  Co 0.649758 0.749910 0.700157
+  Co 0.697632 0.999849 0.604826
+  Co 0.950154 0.749603 0.599941
+  Co 0.803063 0.998411 0.896822
+  O+ 0.072206 0.377753 0.093876
+  O 0.019293 0.130373 0.203784
+  O 0.173673 0.373645 0.399863
+  O 0.272950 0.372094 0.206655
+  O 0.333867 0.122865 0.093909
+  O 0.119292 0.110634 0.498988
+  O 0.237310 0.136035 0.299953
+  O 0.382212 0.386539 0.001534
+  O 0.464700 0.362375 0.299739
+  O 0.427361 0.124648 0.400337
+  O 0.072206 0.377753 0.593876
+  O 0.019293 0.130373 0.703784
+  O 0.173673 0.373645 0.899863
+  O 0.272951 0.372094 0.706655
+  O 0.333867 0.122865 0.593909
+  O 0.119292 0.110634 0.998988
+  O 0.237310 0.136035 0.799953
+  O 0.382212 0.386539 0.501534
+  O 0.464700 0.362375 0.799739
+  O 0.427361 0.124649 0.900337
+  O 0.072206 0.877753 0.093876
+  O 0.019293 0.630373 0.203784
+  O 0.173673 0.873645 0.399863
+  O 0.272950 0.872094 0.206655
+  O 0.333867 0.622865 0.093909
+  O 0.119292 0.610635 0.498988
+  O 0.237310 0.636035 0.299953
+  O 0.382212 0.886539 0.001534
+  O 0.464700 0.862375 0.299739
+  O 0.427361 0.624648 0.400337
+  O 0.072206 0.877753 0.593876
+  O 0.019293 0.630373 0.703784
+  O 0.173673 0.873645 0.899863
+  O 0.272951 0.872094 0.706655
+  O 0.333867 0.622865 0.593909
+  O 0.119292 0.610635 0.998988
+  O 0.237310 0.636035 0.799953
+  O 0.382212 0.886539 0.501534
+  O 0.464700 0.862375 0.799739
+  O 0.427361 0.624649 0.900337
+  O 0.572206 0.377753 0.093876
+  O 0.519293 0.130373 0.203784
+  O 0.673673 0.373645 0.399863
+  O 0.772950 0.372094 0.206655
+  O 0.833867 0.122865 0.093909
+  O 0.619292 0.110634 0.498988
+  O 0.737310 0.136035 0.299953
+  O 0.882212 0.386539 0.001534
+  O 0.964700 0.362375 0.299739
+  O 0.927361 0.124648 0.400337
+  O 0.572206 0.377753 0.593876
+  O 0.519293 0.130373 0.703784
+  O 0.673673 0.373645 0.899863
+  O 0.772950 0.372094 0.706655
+  O 0.833867 0.122865 0.593909
+  O 0.619292 0.110634 0.998988
+  O 0.737310 0.136035 0.799953
+  O 0.882212 0.386539 0.501534
+  O 0.964700 0.362375 0.799739
+  O 0.927361 0.124649 0.900337
+  O 0.572206 0.877753 0.093876
+  O 0.519293 0.630373 0.203784
+  O 0.673673 0.873645 0.399863
+  O 0.772950 0.872094 0.206655
+  O 0.833867 0.622865 0.093909
+  O 0.619292 0.610635 0.498988
+  O 0.737310 0.636035 0.299953
+  O 0.882212 0.886539 0.001534
+  O 0.964700 0.862375 0.299739
+  O 0.927361 0.624648 0.400337
+  O 0.572206 0.877753 0.593876
+  O 0.519293 0.630373 0.703784
+  O 0.673673 0.873645 0.899863
+  O 0.772950 0.872094 0.706655
+  O 0.833867 0.622865 0.593909
+  O 0.619292 0.610635 0.998988
+  O 0.737310 0.636035 0.799953
+  O 0.882212 0.886539 0.501534
+  O 0.964700 0.862375 0.799739
+  O 0.927361 0.624649 0.900337
+K_POINTS automatic
+  1 1 1 0 0 0
+CELL_PARAMETERS angstrom
+  10.468748 0.000000 0.000000
+  3.991002 9.726798 0.000000
+  5.170456 0.089420 14.627752
\ No newline at end of file
diff --git a/notebooks/test/mp-754147/XSpectra/011_O/dipole1/weight.txt b/notebooks/test/mp-754147/XSpectra/011_O/dipole1/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/011_O/dipole1/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/011_O/dipole1/xanes.in b/notebooks/test/mp-754147/XSpectra/011_O/dipole1/xanes.in
new file mode 100644
index 00000000..4c255400
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/011_O/dipole1/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 4
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 1
+    xepsilon(2) = 0
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/011_O/dipole2/weight.txt b/notebooks/test/mp-754147/XSpectra/011_O/dipole2/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/011_O/dipole2/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/011_O/dipole2/xanes.in b/notebooks/test/mp-754147/XSpectra/011_O/dipole2/xanes.in
new file mode 100644
index 00000000..064efa5c
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/011_O/dipole2/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 4
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 1
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/011_O/dipole3/weight.txt b/notebooks/test/mp-754147/XSpectra/011_O/dipole3/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/011_O/dipole3/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/011_O/dipole3/xanes.in b/notebooks/test/mp-754147/XSpectra/011_O/dipole3/xanes.in
new file mode 100644
index 00000000..fc9f0597
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/011_O/dipole3/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 4
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 0
+    xepsilon(3) = 1
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/011_O/es.in b/notebooks/test/mp-754147/XSpectra/011_O/es.in
new file mode 100644
index 00000000..e25e4b29
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/011_O/es.in
@@ -0,0 +1,196 @@
+&CONTROL
+  pseudo_dir = '../',
+  restart_mode = 'from_scratch',
+/
+&SYSTEM
+  degauss = 0.002,
+  ecutrho = 320,
+  ecutwfc = 40,
+  nspin = 1,
+  occupations = 'smearing',
+  smearing = 'gauss',
+  ibrav = 0,
+  nat = 160,
+  ntyp = 5,
+/
+&ELECTRONS
+  conv_thr = 1.6d-08,
+  mixing_beta = 0.4,
+/
+&IONS
+/
+&CELL
+/
+ATOMIC_SPECIES
+  Co  58.9332 Co.upf
+  Li  6.9410 Li.upf
+  O  15.9994 O.upf
+  O+  15.9994 O.fch.upf
+  Ti  47.8670 Ti.upf
+ATOMIC_POSITIONS crystal
+  Li 0.050975 0.250058 0.398531
+  Li 0.099427 0.000494 0.299717
+  Li 0.249553 0.249898 0.499624
+  Li 0.399153 0.499672 0.201692
+  Li 0.050975 0.250058 0.898531
+  Li 0.099427 0.000494 0.799717
+  Li 0.249553 0.249898 0.999624
+  Li 0.399153 0.499672 0.701692
+  Li 0.050975 0.750058 0.398531
+  Li 0.099427 0.500494 0.299717
+  Li 0.249553 0.749898 0.499624
+  Li 0.399153 0.999672 0.201692
+  Li 0.050975 0.750058 0.898531
+  Li 0.099427 0.500494 0.799717
+  Li 0.249553 0.749898 0.999624
+  Li 0.399153 0.999672 0.701692
+  Li 0.550975 0.250058 0.398531
+  Li 0.599427 0.000494 0.299717
+  Li 0.749553 0.249898 0.499624
+  Li 0.899153 0.499672 0.201692
+  Li 0.550975 0.250058 0.898531
+  Li 0.599427 0.000494 0.799717
+  Li 0.749553 0.249898 0.999624
+  Li 0.899153 0.499672 0.701692
+  Li 0.550975 0.750058 0.398531
+  Li 0.599427 0.500494 0.299717
+  Li 0.749553 0.749898 0.499624
+  Li 0.899153 0.999672 0.201692
+  Li 0.550975 0.750058 0.898531
+  Li 0.599427 0.500494 0.799717
+  Li 0.749553 0.749898 0.999624
+  Li 0.899153 0.999672 0.701692
+  Ti 0.346313 0.252712 0.301487
+  Ti 0.001103 0.002430 0.498564
+  Ti 0.346313 0.252712 0.801487
+  Ti 0.001103 0.002430 0.998564
+  Ti 0.346313 0.752712 0.301487
+  Ti 0.001103 0.502430 0.498564
+  Ti 0.346314 0.752712 0.801487
+  Ti 0.001103 0.502430 0.998564
+  Ti 0.846314 0.252712 0.301487
+  Ti 0.501103 0.002430 0.498564
+  Ti 0.846314 0.252712 0.801487
+  Ti 0.501103 0.002430 0.998564
+  Ti 0.846313 0.752712 0.301487
+  Ti 0.501103 0.502430 0.498564
+  Ti 0.846314 0.752712 0.801487
+  Ti 0.501103 0.502430 0.998564
+  Co 0.149758 0.249910 0.200157
+  Co 0.197632 0.499848 0.104826
+  Co 0.450154 0.249603 0.099941
+  Co 0.303063 0.498411 0.396822
+  Co 0.149758 0.249910 0.700157
+  Co 0.197632 0.499849 0.604826
+  Co 0.450154 0.249603 0.599941
+  Co 0.303063 0.498411 0.896822
+  Co 0.149758 0.749910 0.200157
+  Co 0.197632 0.999849 0.104826
+  Co 0.450154 0.749603 0.099941
+  Co 0.303063 0.998411 0.396822
+  Co 0.149758 0.749910 0.700157
+  Co 0.197632 0.999849 0.604826
+  Co 0.450154 0.749603 0.599941
+  Co 0.303063 0.998411 0.896822
+  Co 0.649758 0.249910 0.200157
+  Co 0.697632 0.499848 0.104826
+  Co 0.950154 0.249603 0.099941
+  Co 0.803063 0.498411 0.396822
+  Co 0.649758 0.249910 0.700157
+  Co 0.697632 0.499849 0.604826
+  Co 0.950154 0.249603 0.599941
+  Co 0.803063 0.498411 0.896822
+  Co 0.649758 0.749910 0.200157
+  Co 0.697632 0.999849 0.104826
+  Co 0.950154 0.749603 0.099941
+  Co 0.803063 0.998411 0.396822
+  Co 0.649758 0.749910 0.700157
+  Co 0.697632 0.999849 0.604826
+  Co 0.950154 0.749603 0.599941
+  Co 0.803063 0.998411 0.896822
+  O 0.072206 0.377753 0.093876
+  O+ 0.019293 0.130373 0.203784
+  O 0.173673 0.373645 0.399863
+  O 0.272950 0.372094 0.206655
+  O 0.333867 0.122865 0.093909
+  O 0.119292 0.110634 0.498988
+  O 0.237310 0.136035 0.299953
+  O 0.382212 0.386539 0.001534
+  O 0.464700 0.362375 0.299739
+  O 0.427361 0.124648 0.400337
+  O 0.072206 0.377753 0.593876
+  O 0.019293 0.130373 0.703784
+  O 0.173673 0.373645 0.899863
+  O 0.272951 0.372094 0.706655
+  O 0.333867 0.122865 0.593909
+  O 0.119292 0.110634 0.998988
+  O 0.237310 0.136035 0.799953
+  O 0.382212 0.386539 0.501534
+  O 0.464700 0.362375 0.799739
+  O 0.427361 0.124649 0.900337
+  O 0.072206 0.877753 0.093876
+  O 0.019293 0.630373 0.203784
+  O 0.173673 0.873645 0.399863
+  O 0.272950 0.872094 0.206655
+  O 0.333867 0.622865 0.093909
+  O 0.119292 0.610635 0.498988
+  O 0.237310 0.636035 0.299953
+  O 0.382212 0.886539 0.001534
+  O 0.464700 0.862375 0.299739
+  O 0.427361 0.624648 0.400337
+  O 0.072206 0.877753 0.593876
+  O 0.019293 0.630373 0.703784
+  O 0.173673 0.873645 0.899863
+  O 0.272951 0.872094 0.706655
+  O 0.333867 0.622865 0.593909
+  O 0.119292 0.610635 0.998988
+  O 0.237310 0.636035 0.799953
+  O 0.382212 0.886539 0.501534
+  O 0.464700 0.862375 0.799739
+  O 0.427361 0.624649 0.900337
+  O 0.572206 0.377753 0.093876
+  O 0.519293 0.130373 0.203784
+  O 0.673673 0.373645 0.399863
+  O 0.772950 0.372094 0.206655
+  O 0.833867 0.122865 0.093909
+  O 0.619292 0.110634 0.498988
+  O 0.737310 0.136035 0.299953
+  O 0.882212 0.386539 0.001534
+  O 0.964700 0.362375 0.299739
+  O 0.927361 0.124648 0.400337
+  O 0.572206 0.377753 0.593876
+  O 0.519293 0.130373 0.703784
+  O 0.673673 0.373645 0.899863
+  O 0.772950 0.372094 0.706655
+  O 0.833867 0.122865 0.593909
+  O 0.619292 0.110634 0.998988
+  O 0.737310 0.136035 0.799953
+  O 0.882212 0.386539 0.501534
+  O 0.964700 0.362375 0.799739
+  O 0.927361 0.124649 0.900337
+  O 0.572206 0.877753 0.093876
+  O 0.519293 0.630373 0.203784
+  O 0.673673 0.873645 0.399863
+  O 0.772950 0.872094 0.206655
+  O 0.833867 0.622865 0.093909
+  O 0.619292 0.610635 0.498988
+  O 0.737310 0.636035 0.299953
+  O 0.882212 0.886539 0.001534
+  O 0.964700 0.862375 0.299739
+  O 0.927361 0.624648 0.400337
+  O 0.572206 0.877753 0.593876
+  O 0.519293 0.630373 0.703784
+  O 0.673673 0.873645 0.899863
+  O 0.772950 0.872094 0.706655
+  O 0.833867 0.622865 0.593909
+  O 0.619292 0.610635 0.998988
+  O 0.737310 0.636035 0.799953
+  O 0.882212 0.886539 0.501534
+  O 0.964700 0.862375 0.799739
+  O 0.927361 0.624649 0.900337
+K_POINTS automatic
+  1 1 1 0 0 0
+CELL_PARAMETERS angstrom
+  10.468748 0.000000 0.000000
+  3.991002 9.726798 0.000000
+  5.170456 0.089420 14.627752
\ No newline at end of file
diff --git a/notebooks/test/mp-754147/XSpectra/012_O/dipole1/weight.txt b/notebooks/test/mp-754147/XSpectra/012_O/dipole1/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/012_O/dipole1/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/012_O/dipole1/xanes.in b/notebooks/test/mp-754147/XSpectra/012_O/dipole1/xanes.in
new file mode 100644
index 00000000..4c255400
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/012_O/dipole1/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 4
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 1
+    xepsilon(2) = 0
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/012_O/dipole2/weight.txt b/notebooks/test/mp-754147/XSpectra/012_O/dipole2/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/012_O/dipole2/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/012_O/dipole2/xanes.in b/notebooks/test/mp-754147/XSpectra/012_O/dipole2/xanes.in
new file mode 100644
index 00000000..064efa5c
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/012_O/dipole2/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 4
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 1
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/012_O/dipole3/weight.txt b/notebooks/test/mp-754147/XSpectra/012_O/dipole3/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/012_O/dipole3/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/012_O/dipole3/xanes.in b/notebooks/test/mp-754147/XSpectra/012_O/dipole3/xanes.in
new file mode 100644
index 00000000..fc9f0597
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/012_O/dipole3/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 4
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 0
+    xepsilon(3) = 1
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/012_O/es.in b/notebooks/test/mp-754147/XSpectra/012_O/es.in
new file mode 100644
index 00000000..e85f615d
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/012_O/es.in
@@ -0,0 +1,196 @@
+&CONTROL
+  pseudo_dir = '../',
+  restart_mode = 'from_scratch',
+/
+&SYSTEM
+  degauss = 0.002,
+  ecutrho = 320,
+  ecutwfc = 40,
+  nspin = 1,
+  occupations = 'smearing',
+  smearing = 'gauss',
+  ibrav = 0,
+  nat = 160,
+  ntyp = 5,
+/
+&ELECTRONS
+  conv_thr = 1.6d-08,
+  mixing_beta = 0.4,
+/
+&IONS
+/
+&CELL
+/
+ATOMIC_SPECIES
+  Co  58.9332 Co.upf
+  Li  6.9410 Li.upf
+  O  15.9994 O.upf
+  O+  15.9994 O.fch.upf
+  Ti  47.8670 Ti.upf
+ATOMIC_POSITIONS crystal
+  Li 0.050975 0.250058 0.398531
+  Li 0.099427 0.000494 0.299717
+  Li 0.249553 0.249898 0.499624
+  Li 0.399153 0.499672 0.201692
+  Li 0.050975 0.250058 0.898531
+  Li 0.099427 0.000494 0.799717
+  Li 0.249553 0.249898 0.999624
+  Li 0.399153 0.499672 0.701692
+  Li 0.050975 0.750058 0.398531
+  Li 0.099427 0.500494 0.299717
+  Li 0.249553 0.749898 0.499624
+  Li 0.399153 0.999672 0.201692
+  Li 0.050975 0.750058 0.898531
+  Li 0.099427 0.500494 0.799717
+  Li 0.249553 0.749898 0.999624
+  Li 0.399153 0.999672 0.701692
+  Li 0.550975 0.250058 0.398531
+  Li 0.599427 0.000494 0.299717
+  Li 0.749553 0.249898 0.499624
+  Li 0.899153 0.499672 0.201692
+  Li 0.550975 0.250058 0.898531
+  Li 0.599427 0.000494 0.799717
+  Li 0.749553 0.249898 0.999624
+  Li 0.899153 0.499672 0.701692
+  Li 0.550975 0.750058 0.398531
+  Li 0.599427 0.500494 0.299717
+  Li 0.749553 0.749898 0.499624
+  Li 0.899153 0.999672 0.201692
+  Li 0.550975 0.750058 0.898531
+  Li 0.599427 0.500494 0.799717
+  Li 0.749553 0.749898 0.999624
+  Li 0.899153 0.999672 0.701692
+  Ti 0.346313 0.252712 0.301487
+  Ti 0.001103 0.002430 0.498564
+  Ti 0.346313 0.252712 0.801487
+  Ti 0.001103 0.002430 0.998564
+  Ti 0.346313 0.752712 0.301487
+  Ti 0.001103 0.502430 0.498564
+  Ti 0.346314 0.752712 0.801487
+  Ti 0.001103 0.502430 0.998564
+  Ti 0.846314 0.252712 0.301487
+  Ti 0.501103 0.002430 0.498564
+  Ti 0.846314 0.252712 0.801487
+  Ti 0.501103 0.002430 0.998564
+  Ti 0.846313 0.752712 0.301487
+  Ti 0.501103 0.502430 0.498564
+  Ti 0.846314 0.752712 0.801487
+  Ti 0.501103 0.502430 0.998564
+  Co 0.149758 0.249910 0.200157
+  Co 0.197632 0.499848 0.104826
+  Co 0.450154 0.249603 0.099941
+  Co 0.303063 0.498411 0.396822
+  Co 0.149758 0.249910 0.700157
+  Co 0.197632 0.499849 0.604826
+  Co 0.450154 0.249603 0.599941
+  Co 0.303063 0.498411 0.896822
+  Co 0.149758 0.749910 0.200157
+  Co 0.197632 0.999849 0.104826
+  Co 0.450154 0.749603 0.099941
+  Co 0.303063 0.998411 0.396822
+  Co 0.149758 0.749910 0.700157
+  Co 0.197632 0.999849 0.604826
+  Co 0.450154 0.749603 0.599941
+  Co 0.303063 0.998411 0.896822
+  Co 0.649758 0.249910 0.200157
+  Co 0.697632 0.499848 0.104826
+  Co 0.950154 0.249603 0.099941
+  Co 0.803063 0.498411 0.396822
+  Co 0.649758 0.249910 0.700157
+  Co 0.697632 0.499849 0.604826
+  Co 0.950154 0.249603 0.599941
+  Co 0.803063 0.498411 0.896822
+  Co 0.649758 0.749910 0.200157
+  Co 0.697632 0.999849 0.104826
+  Co 0.950154 0.749603 0.099941
+  Co 0.803063 0.998411 0.396822
+  Co 0.649758 0.749910 0.700157
+  Co 0.697632 0.999849 0.604826
+  Co 0.950154 0.749603 0.599941
+  Co 0.803063 0.998411 0.896822
+  O 0.072206 0.377753 0.093876
+  O 0.019293 0.130373 0.203784
+  O+ 0.173673 0.373645 0.399863
+  O 0.272950 0.372094 0.206655
+  O 0.333867 0.122865 0.093909
+  O 0.119292 0.110634 0.498988
+  O 0.237310 0.136035 0.299953
+  O 0.382212 0.386539 0.001534
+  O 0.464700 0.362375 0.299739
+  O 0.427361 0.124648 0.400337
+  O 0.072206 0.377753 0.593876
+  O 0.019293 0.130373 0.703784
+  O 0.173673 0.373645 0.899863
+  O 0.272951 0.372094 0.706655
+  O 0.333867 0.122865 0.593909
+  O 0.119292 0.110634 0.998988
+  O 0.237310 0.136035 0.799953
+  O 0.382212 0.386539 0.501534
+  O 0.464700 0.362375 0.799739
+  O 0.427361 0.124649 0.900337
+  O 0.072206 0.877753 0.093876
+  O 0.019293 0.630373 0.203784
+  O 0.173673 0.873645 0.399863
+  O 0.272950 0.872094 0.206655
+  O 0.333867 0.622865 0.093909
+  O 0.119292 0.610635 0.498988
+  O 0.237310 0.636035 0.299953
+  O 0.382212 0.886539 0.001534
+  O 0.464700 0.862375 0.299739
+  O 0.427361 0.624648 0.400337
+  O 0.072206 0.877753 0.593876
+  O 0.019293 0.630373 0.703784
+  O 0.173673 0.873645 0.899863
+  O 0.272951 0.872094 0.706655
+  O 0.333867 0.622865 0.593909
+  O 0.119292 0.610635 0.998988
+  O 0.237310 0.636035 0.799953
+  O 0.382212 0.886539 0.501534
+  O 0.464700 0.862375 0.799739
+  O 0.427361 0.624649 0.900337
+  O 0.572206 0.377753 0.093876
+  O 0.519293 0.130373 0.203784
+  O 0.673673 0.373645 0.399863
+  O 0.772950 0.372094 0.206655
+  O 0.833867 0.122865 0.093909
+  O 0.619292 0.110634 0.498988
+  O 0.737310 0.136035 0.299953
+  O 0.882212 0.386539 0.001534
+  O 0.964700 0.362375 0.299739
+  O 0.927361 0.124648 0.400337
+  O 0.572206 0.377753 0.593876
+  O 0.519293 0.130373 0.703784
+  O 0.673673 0.373645 0.899863
+  O 0.772950 0.372094 0.706655
+  O 0.833867 0.122865 0.593909
+  O 0.619292 0.110634 0.998988
+  O 0.737310 0.136035 0.799953
+  O 0.882212 0.386539 0.501534
+  O 0.964700 0.362375 0.799739
+  O 0.927361 0.124649 0.900337
+  O 0.572206 0.877753 0.093876
+  O 0.519293 0.630373 0.203784
+  O 0.673673 0.873645 0.399863
+  O 0.772950 0.872094 0.206655
+  O 0.833867 0.622865 0.093909
+  O 0.619292 0.610635 0.498988
+  O 0.737310 0.636035 0.299953
+  O 0.882212 0.886539 0.001534
+  O 0.964700 0.862375 0.299739
+  O 0.927361 0.624648 0.400337
+  O 0.572206 0.877753 0.593876
+  O 0.519293 0.630373 0.703784
+  O 0.673673 0.873645 0.899863
+  O 0.772950 0.872094 0.706655
+  O 0.833867 0.622865 0.593909
+  O 0.619292 0.610635 0.998988
+  O 0.737310 0.636035 0.799953
+  O 0.882212 0.886539 0.501534
+  O 0.964700 0.862375 0.799739
+  O 0.927361 0.624649 0.900337
+K_POINTS automatic
+  1 1 1 0 0 0
+CELL_PARAMETERS angstrom
+  10.468748 0.000000 0.000000
+  3.991002 9.726798 0.000000
+  5.170456 0.089420 14.627752
\ No newline at end of file
diff --git a/notebooks/test/mp-754147/XSpectra/013_O/dipole1/weight.txt b/notebooks/test/mp-754147/XSpectra/013_O/dipole1/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/013_O/dipole1/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/013_O/dipole1/xanes.in b/notebooks/test/mp-754147/XSpectra/013_O/dipole1/xanes.in
new file mode 100644
index 00000000..4c255400
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/013_O/dipole1/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 4
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 1
+    xepsilon(2) = 0
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/013_O/dipole2/weight.txt b/notebooks/test/mp-754147/XSpectra/013_O/dipole2/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/013_O/dipole2/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/013_O/dipole2/xanes.in b/notebooks/test/mp-754147/XSpectra/013_O/dipole2/xanes.in
new file mode 100644
index 00000000..064efa5c
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/013_O/dipole2/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 4
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 1
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/013_O/dipole3/weight.txt b/notebooks/test/mp-754147/XSpectra/013_O/dipole3/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/013_O/dipole3/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/013_O/dipole3/xanes.in b/notebooks/test/mp-754147/XSpectra/013_O/dipole3/xanes.in
new file mode 100644
index 00000000..fc9f0597
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/013_O/dipole3/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 4
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 0
+    xepsilon(3) = 1
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/013_O/es.in b/notebooks/test/mp-754147/XSpectra/013_O/es.in
new file mode 100644
index 00000000..96b1067f
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/013_O/es.in
@@ -0,0 +1,196 @@
+&CONTROL
+  pseudo_dir = '../',
+  restart_mode = 'from_scratch',
+/
+&SYSTEM
+  degauss = 0.002,
+  ecutrho = 320,
+  ecutwfc = 40,
+  nspin = 1,
+  occupations = 'smearing',
+  smearing = 'gauss',
+  ibrav = 0,
+  nat = 160,
+  ntyp = 5,
+/
+&ELECTRONS
+  conv_thr = 1.6d-08,
+  mixing_beta = 0.4,
+/
+&IONS
+/
+&CELL
+/
+ATOMIC_SPECIES
+  Co  58.9332 Co.upf
+  Li  6.9410 Li.upf
+  O  15.9994 O.upf
+  O+  15.9994 O.fch.upf
+  Ti  47.8670 Ti.upf
+ATOMIC_POSITIONS crystal
+  Li 0.050975 0.250058 0.398531
+  Li 0.099427 0.000494 0.299717
+  Li 0.249553 0.249898 0.499624
+  Li 0.399153 0.499672 0.201692
+  Li 0.050975 0.250058 0.898531
+  Li 0.099427 0.000494 0.799717
+  Li 0.249553 0.249898 0.999624
+  Li 0.399153 0.499672 0.701692
+  Li 0.050975 0.750058 0.398531
+  Li 0.099427 0.500494 0.299717
+  Li 0.249553 0.749898 0.499624
+  Li 0.399153 0.999672 0.201692
+  Li 0.050975 0.750058 0.898531
+  Li 0.099427 0.500494 0.799717
+  Li 0.249553 0.749898 0.999624
+  Li 0.399153 0.999672 0.701692
+  Li 0.550975 0.250058 0.398531
+  Li 0.599427 0.000494 0.299717
+  Li 0.749553 0.249898 0.499624
+  Li 0.899153 0.499672 0.201692
+  Li 0.550975 0.250058 0.898531
+  Li 0.599427 0.000494 0.799717
+  Li 0.749553 0.249898 0.999624
+  Li 0.899153 0.499672 0.701692
+  Li 0.550975 0.750058 0.398531
+  Li 0.599427 0.500494 0.299717
+  Li 0.749553 0.749898 0.499624
+  Li 0.899153 0.999672 0.201692
+  Li 0.550975 0.750058 0.898531
+  Li 0.599427 0.500494 0.799717
+  Li 0.749553 0.749898 0.999624
+  Li 0.899153 0.999672 0.701692
+  Ti 0.346313 0.252712 0.301487
+  Ti 0.001103 0.002430 0.498564
+  Ti 0.346313 0.252712 0.801487
+  Ti 0.001103 0.002430 0.998564
+  Ti 0.346313 0.752712 0.301487
+  Ti 0.001103 0.502430 0.498564
+  Ti 0.346314 0.752712 0.801487
+  Ti 0.001103 0.502430 0.998564
+  Ti 0.846314 0.252712 0.301487
+  Ti 0.501103 0.002430 0.498564
+  Ti 0.846314 0.252712 0.801487
+  Ti 0.501103 0.002430 0.998564
+  Ti 0.846313 0.752712 0.301487
+  Ti 0.501103 0.502430 0.498564
+  Ti 0.846314 0.752712 0.801487
+  Ti 0.501103 0.502430 0.998564
+  Co 0.149758 0.249910 0.200157
+  Co 0.197632 0.499848 0.104826
+  Co 0.450154 0.249603 0.099941
+  Co 0.303063 0.498411 0.396822
+  Co 0.149758 0.249910 0.700157
+  Co 0.197632 0.499849 0.604826
+  Co 0.450154 0.249603 0.599941
+  Co 0.303063 0.498411 0.896822
+  Co 0.149758 0.749910 0.200157
+  Co 0.197632 0.999849 0.104826
+  Co 0.450154 0.749603 0.099941
+  Co 0.303063 0.998411 0.396822
+  Co 0.149758 0.749910 0.700157
+  Co 0.197632 0.999849 0.604826
+  Co 0.450154 0.749603 0.599941
+  Co 0.303063 0.998411 0.896822
+  Co 0.649758 0.249910 0.200157
+  Co 0.697632 0.499848 0.104826
+  Co 0.950154 0.249603 0.099941
+  Co 0.803063 0.498411 0.396822
+  Co 0.649758 0.249910 0.700157
+  Co 0.697632 0.499849 0.604826
+  Co 0.950154 0.249603 0.599941
+  Co 0.803063 0.498411 0.896822
+  Co 0.649758 0.749910 0.200157
+  Co 0.697632 0.999849 0.104826
+  Co 0.950154 0.749603 0.099941
+  Co 0.803063 0.998411 0.396822
+  Co 0.649758 0.749910 0.700157
+  Co 0.697632 0.999849 0.604826
+  Co 0.950154 0.749603 0.599941
+  Co 0.803063 0.998411 0.896822
+  O 0.072206 0.377753 0.093876
+  O 0.019293 0.130373 0.203784
+  O 0.173673 0.373645 0.399863
+  O+ 0.272950 0.372094 0.206655
+  O 0.333867 0.122865 0.093909
+  O 0.119292 0.110634 0.498988
+  O 0.237310 0.136035 0.299953
+  O 0.382212 0.386539 0.001534
+  O 0.464700 0.362375 0.299739
+  O 0.427361 0.124648 0.400337
+  O 0.072206 0.377753 0.593876
+  O 0.019293 0.130373 0.703784
+  O 0.173673 0.373645 0.899863
+  O 0.272951 0.372094 0.706655
+  O 0.333867 0.122865 0.593909
+  O 0.119292 0.110634 0.998988
+  O 0.237310 0.136035 0.799953
+  O 0.382212 0.386539 0.501534
+  O 0.464700 0.362375 0.799739
+  O 0.427361 0.124649 0.900337
+  O 0.072206 0.877753 0.093876
+  O 0.019293 0.630373 0.203784
+  O 0.173673 0.873645 0.399863
+  O 0.272950 0.872094 0.206655
+  O 0.333867 0.622865 0.093909
+  O 0.119292 0.610635 0.498988
+  O 0.237310 0.636035 0.299953
+  O 0.382212 0.886539 0.001534
+  O 0.464700 0.862375 0.299739
+  O 0.427361 0.624648 0.400337
+  O 0.072206 0.877753 0.593876
+  O 0.019293 0.630373 0.703784
+  O 0.173673 0.873645 0.899863
+  O 0.272951 0.872094 0.706655
+  O 0.333867 0.622865 0.593909
+  O 0.119292 0.610635 0.998988
+  O 0.237310 0.636035 0.799953
+  O 0.382212 0.886539 0.501534
+  O 0.464700 0.862375 0.799739
+  O 0.427361 0.624649 0.900337
+  O 0.572206 0.377753 0.093876
+  O 0.519293 0.130373 0.203784
+  O 0.673673 0.373645 0.399863
+  O 0.772950 0.372094 0.206655
+  O 0.833867 0.122865 0.093909
+  O 0.619292 0.110634 0.498988
+  O 0.737310 0.136035 0.299953
+  O 0.882212 0.386539 0.001534
+  O 0.964700 0.362375 0.299739
+  O 0.927361 0.124648 0.400337
+  O 0.572206 0.377753 0.593876
+  O 0.519293 0.130373 0.703784
+  O 0.673673 0.373645 0.899863
+  O 0.772950 0.372094 0.706655
+  O 0.833867 0.122865 0.593909
+  O 0.619292 0.110634 0.998988
+  O 0.737310 0.136035 0.799953
+  O 0.882212 0.386539 0.501534
+  O 0.964700 0.362375 0.799739
+  O 0.927361 0.124649 0.900337
+  O 0.572206 0.877753 0.093876
+  O 0.519293 0.630373 0.203784
+  O 0.673673 0.873645 0.399863
+  O 0.772950 0.872094 0.206655
+  O 0.833867 0.622865 0.093909
+  O 0.619292 0.610635 0.498988
+  O 0.737310 0.636035 0.299953
+  O 0.882212 0.886539 0.001534
+  O 0.964700 0.862375 0.299739
+  O 0.927361 0.624648 0.400337
+  O 0.572206 0.877753 0.593876
+  O 0.519293 0.630373 0.703784
+  O 0.673673 0.873645 0.899863
+  O 0.772950 0.872094 0.706655
+  O 0.833867 0.622865 0.593909
+  O 0.619292 0.610635 0.998988
+  O 0.737310 0.636035 0.799953
+  O 0.882212 0.886539 0.501534
+  O 0.964700 0.862375 0.799739
+  O 0.927361 0.624649 0.900337
+K_POINTS automatic
+  1 1 1 0 0 0
+CELL_PARAMETERS angstrom
+  10.468748 0.000000 0.000000
+  3.991002 9.726798 0.000000
+  5.170456 0.089420 14.627752
\ No newline at end of file
diff --git a/notebooks/test/mp-754147/XSpectra/014_O/dipole1/weight.txt b/notebooks/test/mp-754147/XSpectra/014_O/dipole1/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/014_O/dipole1/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/014_O/dipole1/xanes.in b/notebooks/test/mp-754147/XSpectra/014_O/dipole1/xanes.in
new file mode 100644
index 00000000..4c255400
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/014_O/dipole1/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 4
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 1
+    xepsilon(2) = 0
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/014_O/dipole2/weight.txt b/notebooks/test/mp-754147/XSpectra/014_O/dipole2/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/014_O/dipole2/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/014_O/dipole2/xanes.in b/notebooks/test/mp-754147/XSpectra/014_O/dipole2/xanes.in
new file mode 100644
index 00000000..064efa5c
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/014_O/dipole2/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 4
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 1
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/014_O/dipole3/weight.txt b/notebooks/test/mp-754147/XSpectra/014_O/dipole3/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/014_O/dipole3/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/014_O/dipole3/xanes.in b/notebooks/test/mp-754147/XSpectra/014_O/dipole3/xanes.in
new file mode 100644
index 00000000..fc9f0597
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/014_O/dipole3/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 4
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 0
+    xepsilon(3) = 1
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/014_O/es.in b/notebooks/test/mp-754147/XSpectra/014_O/es.in
new file mode 100644
index 00000000..4b579183
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/014_O/es.in
@@ -0,0 +1,196 @@
+&CONTROL
+  pseudo_dir = '../',
+  restart_mode = 'from_scratch',
+/
+&SYSTEM
+  degauss = 0.002,
+  ecutrho = 320,
+  ecutwfc = 40,
+  nspin = 1,
+  occupations = 'smearing',
+  smearing = 'gauss',
+  ibrav = 0,
+  nat = 160,
+  ntyp = 5,
+/
+&ELECTRONS
+  conv_thr = 1.6d-08,
+  mixing_beta = 0.4,
+/
+&IONS
+/
+&CELL
+/
+ATOMIC_SPECIES
+  Co  58.9332 Co.upf
+  Li  6.9410 Li.upf
+  O  15.9994 O.upf
+  O+  15.9994 O.fch.upf
+  Ti  47.8670 Ti.upf
+ATOMIC_POSITIONS crystal
+  Li 0.050975 0.250058 0.398531
+  Li 0.099427 0.000494 0.299717
+  Li 0.249553 0.249898 0.499624
+  Li 0.399153 0.499672 0.201692
+  Li 0.050975 0.250058 0.898531
+  Li 0.099427 0.000494 0.799717
+  Li 0.249553 0.249898 0.999624
+  Li 0.399153 0.499672 0.701692
+  Li 0.050975 0.750058 0.398531
+  Li 0.099427 0.500494 0.299717
+  Li 0.249553 0.749898 0.499624
+  Li 0.399153 0.999672 0.201692
+  Li 0.050975 0.750058 0.898531
+  Li 0.099427 0.500494 0.799717
+  Li 0.249553 0.749898 0.999624
+  Li 0.399153 0.999672 0.701692
+  Li 0.550975 0.250058 0.398531
+  Li 0.599427 0.000494 0.299717
+  Li 0.749553 0.249898 0.499624
+  Li 0.899153 0.499672 0.201692
+  Li 0.550975 0.250058 0.898531
+  Li 0.599427 0.000494 0.799717
+  Li 0.749553 0.249898 0.999624
+  Li 0.899153 0.499672 0.701692
+  Li 0.550975 0.750058 0.398531
+  Li 0.599427 0.500494 0.299717
+  Li 0.749553 0.749898 0.499624
+  Li 0.899153 0.999672 0.201692
+  Li 0.550975 0.750058 0.898531
+  Li 0.599427 0.500494 0.799717
+  Li 0.749553 0.749898 0.999624
+  Li 0.899153 0.999672 0.701692
+  Ti 0.346313 0.252712 0.301487
+  Ti 0.001103 0.002430 0.498564
+  Ti 0.346313 0.252712 0.801487
+  Ti 0.001103 0.002430 0.998564
+  Ti 0.346313 0.752712 0.301487
+  Ti 0.001103 0.502430 0.498564
+  Ti 0.346314 0.752712 0.801487
+  Ti 0.001103 0.502430 0.998564
+  Ti 0.846314 0.252712 0.301487
+  Ti 0.501103 0.002430 0.498564
+  Ti 0.846314 0.252712 0.801487
+  Ti 0.501103 0.002430 0.998564
+  Ti 0.846313 0.752712 0.301487
+  Ti 0.501103 0.502430 0.498564
+  Ti 0.846314 0.752712 0.801487
+  Ti 0.501103 0.502430 0.998564
+  Co 0.149758 0.249910 0.200157
+  Co 0.197632 0.499848 0.104826
+  Co 0.450154 0.249603 0.099941
+  Co 0.303063 0.498411 0.396822
+  Co 0.149758 0.249910 0.700157
+  Co 0.197632 0.499849 0.604826
+  Co 0.450154 0.249603 0.599941
+  Co 0.303063 0.498411 0.896822
+  Co 0.149758 0.749910 0.200157
+  Co 0.197632 0.999849 0.104826
+  Co 0.450154 0.749603 0.099941
+  Co 0.303063 0.998411 0.396822
+  Co 0.149758 0.749910 0.700157
+  Co 0.197632 0.999849 0.604826
+  Co 0.450154 0.749603 0.599941
+  Co 0.303063 0.998411 0.896822
+  Co 0.649758 0.249910 0.200157
+  Co 0.697632 0.499848 0.104826
+  Co 0.950154 0.249603 0.099941
+  Co 0.803063 0.498411 0.396822
+  Co 0.649758 0.249910 0.700157
+  Co 0.697632 0.499849 0.604826
+  Co 0.950154 0.249603 0.599941
+  Co 0.803063 0.498411 0.896822
+  Co 0.649758 0.749910 0.200157
+  Co 0.697632 0.999849 0.104826
+  Co 0.950154 0.749603 0.099941
+  Co 0.803063 0.998411 0.396822
+  Co 0.649758 0.749910 0.700157
+  Co 0.697632 0.999849 0.604826
+  Co 0.950154 0.749603 0.599941
+  Co 0.803063 0.998411 0.896822
+  O 0.072206 0.377753 0.093876
+  O 0.019293 0.130373 0.203784
+  O 0.173673 0.373645 0.399863
+  O 0.272950 0.372094 0.206655
+  O+ 0.333867 0.122865 0.093909
+  O 0.119292 0.110634 0.498988
+  O 0.237310 0.136035 0.299953
+  O 0.382212 0.386539 0.001534
+  O 0.464700 0.362375 0.299739
+  O 0.427361 0.124648 0.400337
+  O 0.072206 0.377753 0.593876
+  O 0.019293 0.130373 0.703784
+  O 0.173673 0.373645 0.899863
+  O 0.272951 0.372094 0.706655
+  O 0.333867 0.122865 0.593909
+  O 0.119292 0.110634 0.998988
+  O 0.237310 0.136035 0.799953
+  O 0.382212 0.386539 0.501534
+  O 0.464700 0.362375 0.799739
+  O 0.427361 0.124649 0.900337
+  O 0.072206 0.877753 0.093876
+  O 0.019293 0.630373 0.203784
+  O 0.173673 0.873645 0.399863
+  O 0.272950 0.872094 0.206655
+  O 0.333867 0.622865 0.093909
+  O 0.119292 0.610635 0.498988
+  O 0.237310 0.636035 0.299953
+  O 0.382212 0.886539 0.001534
+  O 0.464700 0.862375 0.299739
+  O 0.427361 0.624648 0.400337
+  O 0.072206 0.877753 0.593876
+  O 0.019293 0.630373 0.703784
+  O 0.173673 0.873645 0.899863
+  O 0.272951 0.872094 0.706655
+  O 0.333867 0.622865 0.593909
+  O 0.119292 0.610635 0.998988
+  O 0.237310 0.636035 0.799953
+  O 0.382212 0.886539 0.501534
+  O 0.464700 0.862375 0.799739
+  O 0.427361 0.624649 0.900337
+  O 0.572206 0.377753 0.093876
+  O 0.519293 0.130373 0.203784
+  O 0.673673 0.373645 0.399863
+  O 0.772950 0.372094 0.206655
+  O 0.833867 0.122865 0.093909
+  O 0.619292 0.110634 0.498988
+  O 0.737310 0.136035 0.299953
+  O 0.882212 0.386539 0.001534
+  O 0.964700 0.362375 0.299739
+  O 0.927361 0.124648 0.400337
+  O 0.572206 0.377753 0.593876
+  O 0.519293 0.130373 0.703784
+  O 0.673673 0.373645 0.899863
+  O 0.772950 0.372094 0.706655
+  O 0.833867 0.122865 0.593909
+  O 0.619292 0.110634 0.998988
+  O 0.737310 0.136035 0.799953
+  O 0.882212 0.386539 0.501534
+  O 0.964700 0.362375 0.799739
+  O 0.927361 0.124649 0.900337
+  O 0.572206 0.877753 0.093876
+  O 0.519293 0.630373 0.203784
+  O 0.673673 0.873645 0.399863
+  O 0.772950 0.872094 0.206655
+  O 0.833867 0.622865 0.093909
+  O 0.619292 0.610635 0.498988
+  O 0.737310 0.636035 0.299953
+  O 0.882212 0.886539 0.001534
+  O 0.964700 0.862375 0.299739
+  O 0.927361 0.624648 0.400337
+  O 0.572206 0.877753 0.593876
+  O 0.519293 0.630373 0.703784
+  O 0.673673 0.873645 0.899863
+  O 0.772950 0.872094 0.706655
+  O 0.833867 0.622865 0.593909
+  O 0.619292 0.610635 0.998988
+  O 0.737310 0.636035 0.799953
+  O 0.882212 0.886539 0.501534
+  O 0.964700 0.862375 0.799739
+  O 0.927361 0.624649 0.900337
+K_POINTS automatic
+  1 1 1 0 0 0
+CELL_PARAMETERS angstrom
+  10.468748 0.000000 0.000000
+  3.991002 9.726798 0.000000
+  5.170456 0.089420 14.627752
\ No newline at end of file
diff --git a/notebooks/test/mp-754147/XSpectra/015_O/dipole1/weight.txt b/notebooks/test/mp-754147/XSpectra/015_O/dipole1/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/015_O/dipole1/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/015_O/dipole1/xanes.in b/notebooks/test/mp-754147/XSpectra/015_O/dipole1/xanes.in
new file mode 100644
index 00000000..4c255400
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/015_O/dipole1/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 4
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 1
+    xepsilon(2) = 0
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/015_O/dipole2/weight.txt b/notebooks/test/mp-754147/XSpectra/015_O/dipole2/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/015_O/dipole2/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/015_O/dipole2/xanes.in b/notebooks/test/mp-754147/XSpectra/015_O/dipole2/xanes.in
new file mode 100644
index 00000000..064efa5c
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/015_O/dipole2/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 4
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 1
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/015_O/dipole3/weight.txt b/notebooks/test/mp-754147/XSpectra/015_O/dipole3/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/015_O/dipole3/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/015_O/dipole3/xanes.in b/notebooks/test/mp-754147/XSpectra/015_O/dipole3/xanes.in
new file mode 100644
index 00000000..fc9f0597
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/015_O/dipole3/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 4
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 0
+    xepsilon(3) = 1
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/015_O/es.in b/notebooks/test/mp-754147/XSpectra/015_O/es.in
new file mode 100644
index 00000000..02bb25a0
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/015_O/es.in
@@ -0,0 +1,196 @@
+&CONTROL
+  pseudo_dir = '../',
+  restart_mode = 'from_scratch',
+/
+&SYSTEM
+  degauss = 0.002,
+  ecutrho = 320,
+  ecutwfc = 40,
+  nspin = 1,
+  occupations = 'smearing',
+  smearing = 'gauss',
+  ibrav = 0,
+  nat = 160,
+  ntyp = 5,
+/
+&ELECTRONS
+  conv_thr = 1.6d-08,
+  mixing_beta = 0.4,
+/
+&IONS
+/
+&CELL
+/
+ATOMIC_SPECIES
+  Co  58.9332 Co.upf
+  Li  6.9410 Li.upf
+  O  15.9994 O.upf
+  O+  15.9994 O.fch.upf
+  Ti  47.8670 Ti.upf
+ATOMIC_POSITIONS crystal
+  Li 0.050975 0.250058 0.398531
+  Li 0.099427 0.000494 0.299717
+  Li 0.249553 0.249898 0.499624
+  Li 0.399153 0.499672 0.201692
+  Li 0.050975 0.250058 0.898531
+  Li 0.099427 0.000494 0.799717
+  Li 0.249553 0.249898 0.999624
+  Li 0.399153 0.499672 0.701692
+  Li 0.050975 0.750058 0.398531
+  Li 0.099427 0.500494 0.299717
+  Li 0.249553 0.749898 0.499624
+  Li 0.399153 0.999672 0.201692
+  Li 0.050975 0.750058 0.898531
+  Li 0.099427 0.500494 0.799717
+  Li 0.249553 0.749898 0.999624
+  Li 0.399153 0.999672 0.701692
+  Li 0.550975 0.250058 0.398531
+  Li 0.599427 0.000494 0.299717
+  Li 0.749553 0.249898 0.499624
+  Li 0.899153 0.499672 0.201692
+  Li 0.550975 0.250058 0.898531
+  Li 0.599427 0.000494 0.799717
+  Li 0.749553 0.249898 0.999624
+  Li 0.899153 0.499672 0.701692
+  Li 0.550975 0.750058 0.398531
+  Li 0.599427 0.500494 0.299717
+  Li 0.749553 0.749898 0.499624
+  Li 0.899153 0.999672 0.201692
+  Li 0.550975 0.750058 0.898531
+  Li 0.599427 0.500494 0.799717
+  Li 0.749553 0.749898 0.999624
+  Li 0.899153 0.999672 0.701692
+  Ti 0.346313 0.252712 0.301487
+  Ti 0.001103 0.002430 0.498564
+  Ti 0.346313 0.252712 0.801487
+  Ti 0.001103 0.002430 0.998564
+  Ti 0.346313 0.752712 0.301487
+  Ti 0.001103 0.502430 0.498564
+  Ti 0.346314 0.752712 0.801487
+  Ti 0.001103 0.502430 0.998564
+  Ti 0.846314 0.252712 0.301487
+  Ti 0.501103 0.002430 0.498564
+  Ti 0.846314 0.252712 0.801487
+  Ti 0.501103 0.002430 0.998564
+  Ti 0.846313 0.752712 0.301487
+  Ti 0.501103 0.502430 0.498564
+  Ti 0.846314 0.752712 0.801487
+  Ti 0.501103 0.502430 0.998564
+  Co 0.149758 0.249910 0.200157
+  Co 0.197632 0.499848 0.104826
+  Co 0.450154 0.249603 0.099941
+  Co 0.303063 0.498411 0.396822
+  Co 0.149758 0.249910 0.700157
+  Co 0.197632 0.499849 0.604826
+  Co 0.450154 0.249603 0.599941
+  Co 0.303063 0.498411 0.896822
+  Co 0.149758 0.749910 0.200157
+  Co 0.197632 0.999849 0.104826
+  Co 0.450154 0.749603 0.099941
+  Co 0.303063 0.998411 0.396822
+  Co 0.149758 0.749910 0.700157
+  Co 0.197632 0.999849 0.604826
+  Co 0.450154 0.749603 0.599941
+  Co 0.303063 0.998411 0.896822
+  Co 0.649758 0.249910 0.200157
+  Co 0.697632 0.499848 0.104826
+  Co 0.950154 0.249603 0.099941
+  Co 0.803063 0.498411 0.396822
+  Co 0.649758 0.249910 0.700157
+  Co 0.697632 0.499849 0.604826
+  Co 0.950154 0.249603 0.599941
+  Co 0.803063 0.498411 0.896822
+  Co 0.649758 0.749910 0.200157
+  Co 0.697632 0.999849 0.104826
+  Co 0.950154 0.749603 0.099941
+  Co 0.803063 0.998411 0.396822
+  Co 0.649758 0.749910 0.700157
+  Co 0.697632 0.999849 0.604826
+  Co 0.950154 0.749603 0.599941
+  Co 0.803063 0.998411 0.896822
+  O 0.072206 0.377753 0.093876
+  O 0.019293 0.130373 0.203784
+  O 0.173673 0.373645 0.399863
+  O 0.272950 0.372094 0.206655
+  O 0.333867 0.122865 0.093909
+  O+ 0.119292 0.110634 0.498988
+  O 0.237310 0.136035 0.299953
+  O 0.382212 0.386539 0.001534
+  O 0.464700 0.362375 0.299739
+  O 0.427361 0.124648 0.400337
+  O 0.072206 0.377753 0.593876
+  O 0.019293 0.130373 0.703784
+  O 0.173673 0.373645 0.899863
+  O 0.272951 0.372094 0.706655
+  O 0.333867 0.122865 0.593909
+  O 0.119292 0.110634 0.998988
+  O 0.237310 0.136035 0.799953
+  O 0.382212 0.386539 0.501534
+  O 0.464700 0.362375 0.799739
+  O 0.427361 0.124649 0.900337
+  O 0.072206 0.877753 0.093876
+  O 0.019293 0.630373 0.203784
+  O 0.173673 0.873645 0.399863
+  O 0.272950 0.872094 0.206655
+  O 0.333867 0.622865 0.093909
+  O 0.119292 0.610635 0.498988
+  O 0.237310 0.636035 0.299953
+  O 0.382212 0.886539 0.001534
+  O 0.464700 0.862375 0.299739
+  O 0.427361 0.624648 0.400337
+  O 0.072206 0.877753 0.593876
+  O 0.019293 0.630373 0.703784
+  O 0.173673 0.873645 0.899863
+  O 0.272951 0.872094 0.706655
+  O 0.333867 0.622865 0.593909
+  O 0.119292 0.610635 0.998988
+  O 0.237310 0.636035 0.799953
+  O 0.382212 0.886539 0.501534
+  O 0.464700 0.862375 0.799739
+  O 0.427361 0.624649 0.900337
+  O 0.572206 0.377753 0.093876
+  O 0.519293 0.130373 0.203784
+  O 0.673673 0.373645 0.399863
+  O 0.772950 0.372094 0.206655
+  O 0.833867 0.122865 0.093909
+  O 0.619292 0.110634 0.498988
+  O 0.737310 0.136035 0.299953
+  O 0.882212 0.386539 0.001534
+  O 0.964700 0.362375 0.299739
+  O 0.927361 0.124648 0.400337
+  O 0.572206 0.377753 0.593876
+  O 0.519293 0.130373 0.703784
+  O 0.673673 0.373645 0.899863
+  O 0.772950 0.372094 0.706655
+  O 0.833867 0.122865 0.593909
+  O 0.619292 0.110634 0.998988
+  O 0.737310 0.136035 0.799953
+  O 0.882212 0.386539 0.501534
+  O 0.964700 0.362375 0.799739
+  O 0.927361 0.124649 0.900337
+  O 0.572206 0.877753 0.093876
+  O 0.519293 0.630373 0.203784
+  O 0.673673 0.873645 0.399863
+  O 0.772950 0.872094 0.206655
+  O 0.833867 0.622865 0.093909
+  O 0.619292 0.610635 0.498988
+  O 0.737310 0.636035 0.299953
+  O 0.882212 0.886539 0.001534
+  O 0.964700 0.862375 0.299739
+  O 0.927361 0.624648 0.400337
+  O 0.572206 0.877753 0.593876
+  O 0.519293 0.630373 0.703784
+  O 0.673673 0.873645 0.899863
+  O 0.772950 0.872094 0.706655
+  O 0.833867 0.622865 0.593909
+  O 0.619292 0.610635 0.998988
+  O 0.737310 0.636035 0.799953
+  O 0.882212 0.886539 0.501534
+  O 0.964700 0.862375 0.799739
+  O 0.927361 0.624649 0.900337
+K_POINTS automatic
+  1 1 1 0 0 0
+CELL_PARAMETERS angstrom
+  10.468748 0.000000 0.000000
+  3.991002 9.726798 0.000000
+  5.170456 0.089420 14.627752
\ No newline at end of file
diff --git a/notebooks/test/mp-754147/XSpectra/016_O/dipole1/weight.txt b/notebooks/test/mp-754147/XSpectra/016_O/dipole1/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/016_O/dipole1/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/016_O/dipole1/xanes.in b/notebooks/test/mp-754147/XSpectra/016_O/dipole1/xanes.in
new file mode 100644
index 00000000..4c255400
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/016_O/dipole1/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 4
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 1
+    xepsilon(2) = 0
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/016_O/dipole2/weight.txt b/notebooks/test/mp-754147/XSpectra/016_O/dipole2/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/016_O/dipole2/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/016_O/dipole2/xanes.in b/notebooks/test/mp-754147/XSpectra/016_O/dipole2/xanes.in
new file mode 100644
index 00000000..064efa5c
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/016_O/dipole2/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 4
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 1
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/016_O/dipole3/weight.txt b/notebooks/test/mp-754147/XSpectra/016_O/dipole3/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/016_O/dipole3/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/016_O/dipole3/xanes.in b/notebooks/test/mp-754147/XSpectra/016_O/dipole3/xanes.in
new file mode 100644
index 00000000..fc9f0597
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/016_O/dipole3/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 4
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 0
+    xepsilon(3) = 1
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/016_O/es.in b/notebooks/test/mp-754147/XSpectra/016_O/es.in
new file mode 100644
index 00000000..4683a7e8
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/016_O/es.in
@@ -0,0 +1,196 @@
+&CONTROL
+  pseudo_dir = '../',
+  restart_mode = 'from_scratch',
+/
+&SYSTEM
+  degauss = 0.002,
+  ecutrho = 320,
+  ecutwfc = 40,
+  nspin = 1,
+  occupations = 'smearing',
+  smearing = 'gauss',
+  ibrav = 0,
+  nat = 160,
+  ntyp = 5,
+/
+&ELECTRONS
+  conv_thr = 1.6d-08,
+  mixing_beta = 0.4,
+/
+&IONS
+/
+&CELL
+/
+ATOMIC_SPECIES
+  Co  58.9332 Co.upf
+  Li  6.9410 Li.upf
+  O  15.9994 O.upf
+  O+  15.9994 O.fch.upf
+  Ti  47.8670 Ti.upf
+ATOMIC_POSITIONS crystal
+  Li 0.050975 0.250058 0.398531
+  Li 0.099427 0.000494 0.299717
+  Li 0.249553 0.249898 0.499624
+  Li 0.399153 0.499672 0.201692
+  Li 0.050975 0.250058 0.898531
+  Li 0.099427 0.000494 0.799717
+  Li 0.249553 0.249898 0.999624
+  Li 0.399153 0.499672 0.701692
+  Li 0.050975 0.750058 0.398531
+  Li 0.099427 0.500494 0.299717
+  Li 0.249553 0.749898 0.499624
+  Li 0.399153 0.999672 0.201692
+  Li 0.050975 0.750058 0.898531
+  Li 0.099427 0.500494 0.799717
+  Li 0.249553 0.749898 0.999624
+  Li 0.399153 0.999672 0.701692
+  Li 0.550975 0.250058 0.398531
+  Li 0.599427 0.000494 0.299717
+  Li 0.749553 0.249898 0.499624
+  Li 0.899153 0.499672 0.201692
+  Li 0.550975 0.250058 0.898531
+  Li 0.599427 0.000494 0.799717
+  Li 0.749553 0.249898 0.999624
+  Li 0.899153 0.499672 0.701692
+  Li 0.550975 0.750058 0.398531
+  Li 0.599427 0.500494 0.299717
+  Li 0.749553 0.749898 0.499624
+  Li 0.899153 0.999672 0.201692
+  Li 0.550975 0.750058 0.898531
+  Li 0.599427 0.500494 0.799717
+  Li 0.749553 0.749898 0.999624
+  Li 0.899153 0.999672 0.701692
+  Ti 0.346313 0.252712 0.301487
+  Ti 0.001103 0.002430 0.498564
+  Ti 0.346313 0.252712 0.801487
+  Ti 0.001103 0.002430 0.998564
+  Ti 0.346313 0.752712 0.301487
+  Ti 0.001103 0.502430 0.498564
+  Ti 0.346314 0.752712 0.801487
+  Ti 0.001103 0.502430 0.998564
+  Ti 0.846314 0.252712 0.301487
+  Ti 0.501103 0.002430 0.498564
+  Ti 0.846314 0.252712 0.801487
+  Ti 0.501103 0.002430 0.998564
+  Ti 0.846313 0.752712 0.301487
+  Ti 0.501103 0.502430 0.498564
+  Ti 0.846314 0.752712 0.801487
+  Ti 0.501103 0.502430 0.998564
+  Co 0.149758 0.249910 0.200157
+  Co 0.197632 0.499848 0.104826
+  Co 0.450154 0.249603 0.099941
+  Co 0.303063 0.498411 0.396822
+  Co 0.149758 0.249910 0.700157
+  Co 0.197632 0.499849 0.604826
+  Co 0.450154 0.249603 0.599941
+  Co 0.303063 0.498411 0.896822
+  Co 0.149758 0.749910 0.200157
+  Co 0.197632 0.999849 0.104826
+  Co 0.450154 0.749603 0.099941
+  Co 0.303063 0.998411 0.396822
+  Co 0.149758 0.749910 0.700157
+  Co 0.197632 0.999849 0.604826
+  Co 0.450154 0.749603 0.599941
+  Co 0.303063 0.998411 0.896822
+  Co 0.649758 0.249910 0.200157
+  Co 0.697632 0.499848 0.104826
+  Co 0.950154 0.249603 0.099941
+  Co 0.803063 0.498411 0.396822
+  Co 0.649758 0.249910 0.700157
+  Co 0.697632 0.499849 0.604826
+  Co 0.950154 0.249603 0.599941
+  Co 0.803063 0.498411 0.896822
+  Co 0.649758 0.749910 0.200157
+  Co 0.697632 0.999849 0.104826
+  Co 0.950154 0.749603 0.099941
+  Co 0.803063 0.998411 0.396822
+  Co 0.649758 0.749910 0.700157
+  Co 0.697632 0.999849 0.604826
+  Co 0.950154 0.749603 0.599941
+  Co 0.803063 0.998411 0.896822
+  O 0.072206 0.377753 0.093876
+  O 0.019293 0.130373 0.203784
+  O 0.173673 0.373645 0.399863
+  O 0.272950 0.372094 0.206655
+  O 0.333867 0.122865 0.093909
+  O 0.119292 0.110634 0.498988
+  O+ 0.237310 0.136035 0.299953
+  O 0.382212 0.386539 0.001534
+  O 0.464700 0.362375 0.299739
+  O 0.427361 0.124648 0.400337
+  O 0.072206 0.377753 0.593876
+  O 0.019293 0.130373 0.703784
+  O 0.173673 0.373645 0.899863
+  O 0.272951 0.372094 0.706655
+  O 0.333867 0.122865 0.593909
+  O 0.119292 0.110634 0.998988
+  O 0.237310 0.136035 0.799953
+  O 0.382212 0.386539 0.501534
+  O 0.464700 0.362375 0.799739
+  O 0.427361 0.124649 0.900337
+  O 0.072206 0.877753 0.093876
+  O 0.019293 0.630373 0.203784
+  O 0.173673 0.873645 0.399863
+  O 0.272950 0.872094 0.206655
+  O 0.333867 0.622865 0.093909
+  O 0.119292 0.610635 0.498988
+  O 0.237310 0.636035 0.299953
+  O 0.382212 0.886539 0.001534
+  O 0.464700 0.862375 0.299739
+  O 0.427361 0.624648 0.400337
+  O 0.072206 0.877753 0.593876
+  O 0.019293 0.630373 0.703784
+  O 0.173673 0.873645 0.899863
+  O 0.272951 0.872094 0.706655
+  O 0.333867 0.622865 0.593909
+  O 0.119292 0.610635 0.998988
+  O 0.237310 0.636035 0.799953
+  O 0.382212 0.886539 0.501534
+  O 0.464700 0.862375 0.799739
+  O 0.427361 0.624649 0.900337
+  O 0.572206 0.377753 0.093876
+  O 0.519293 0.130373 0.203784
+  O 0.673673 0.373645 0.399863
+  O 0.772950 0.372094 0.206655
+  O 0.833867 0.122865 0.093909
+  O 0.619292 0.110634 0.498988
+  O 0.737310 0.136035 0.299953
+  O 0.882212 0.386539 0.001534
+  O 0.964700 0.362375 0.299739
+  O 0.927361 0.124648 0.400337
+  O 0.572206 0.377753 0.593876
+  O 0.519293 0.130373 0.703784
+  O 0.673673 0.373645 0.899863
+  O 0.772950 0.372094 0.706655
+  O 0.833867 0.122865 0.593909
+  O 0.619292 0.110634 0.998988
+  O 0.737310 0.136035 0.799953
+  O 0.882212 0.386539 0.501534
+  O 0.964700 0.362375 0.799739
+  O 0.927361 0.124649 0.900337
+  O 0.572206 0.877753 0.093876
+  O 0.519293 0.630373 0.203784
+  O 0.673673 0.873645 0.399863
+  O 0.772950 0.872094 0.206655
+  O 0.833867 0.622865 0.093909
+  O 0.619292 0.610635 0.498988
+  O 0.737310 0.636035 0.299953
+  O 0.882212 0.886539 0.001534
+  O 0.964700 0.862375 0.299739
+  O 0.927361 0.624648 0.400337
+  O 0.572206 0.877753 0.593876
+  O 0.519293 0.630373 0.703784
+  O 0.673673 0.873645 0.899863
+  O 0.772950 0.872094 0.706655
+  O 0.833867 0.622865 0.593909
+  O 0.619292 0.610635 0.998988
+  O 0.737310 0.636035 0.799953
+  O 0.882212 0.886539 0.501534
+  O 0.964700 0.862375 0.799739
+  O 0.927361 0.624649 0.900337
+K_POINTS automatic
+  1 1 1 0 0 0
+CELL_PARAMETERS angstrom
+  10.468748 0.000000 0.000000
+  3.991002 9.726798 0.000000
+  5.170456 0.089420 14.627752
\ No newline at end of file
diff --git a/notebooks/test/mp-754147/XSpectra/017_O/dipole1/weight.txt b/notebooks/test/mp-754147/XSpectra/017_O/dipole1/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/017_O/dipole1/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/017_O/dipole1/xanes.in b/notebooks/test/mp-754147/XSpectra/017_O/dipole1/xanes.in
new file mode 100644
index 00000000..4c255400
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/017_O/dipole1/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 4
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 1
+    xepsilon(2) = 0
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/017_O/dipole2/weight.txt b/notebooks/test/mp-754147/XSpectra/017_O/dipole2/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/017_O/dipole2/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/017_O/dipole2/xanes.in b/notebooks/test/mp-754147/XSpectra/017_O/dipole2/xanes.in
new file mode 100644
index 00000000..064efa5c
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/017_O/dipole2/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 4
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 1
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/017_O/dipole3/weight.txt b/notebooks/test/mp-754147/XSpectra/017_O/dipole3/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/017_O/dipole3/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/017_O/dipole3/xanes.in b/notebooks/test/mp-754147/XSpectra/017_O/dipole3/xanes.in
new file mode 100644
index 00000000..fc9f0597
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/017_O/dipole3/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 4
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 0
+    xepsilon(3) = 1
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/017_O/es.in b/notebooks/test/mp-754147/XSpectra/017_O/es.in
new file mode 100644
index 00000000..74f00d8d
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/017_O/es.in
@@ -0,0 +1,196 @@
+&CONTROL
+  pseudo_dir = '../',
+  restart_mode = 'from_scratch',
+/
+&SYSTEM
+  degauss = 0.002,
+  ecutrho = 320,
+  ecutwfc = 40,
+  nspin = 1,
+  occupations = 'smearing',
+  smearing = 'gauss',
+  ibrav = 0,
+  nat = 160,
+  ntyp = 5,
+/
+&ELECTRONS
+  conv_thr = 1.6d-08,
+  mixing_beta = 0.4,
+/
+&IONS
+/
+&CELL
+/
+ATOMIC_SPECIES
+  Co  58.9332 Co.upf
+  Li  6.9410 Li.upf
+  O  15.9994 O.upf
+  O+  15.9994 O.fch.upf
+  Ti  47.8670 Ti.upf
+ATOMIC_POSITIONS crystal
+  Li 0.050975 0.250058 0.398531
+  Li 0.099427 0.000494 0.299717
+  Li 0.249553 0.249898 0.499624
+  Li 0.399153 0.499672 0.201692
+  Li 0.050975 0.250058 0.898531
+  Li 0.099427 0.000494 0.799717
+  Li 0.249553 0.249898 0.999624
+  Li 0.399153 0.499672 0.701692
+  Li 0.050975 0.750058 0.398531
+  Li 0.099427 0.500494 0.299717
+  Li 0.249553 0.749898 0.499624
+  Li 0.399153 0.999672 0.201692
+  Li 0.050975 0.750058 0.898531
+  Li 0.099427 0.500494 0.799717
+  Li 0.249553 0.749898 0.999624
+  Li 0.399153 0.999672 0.701692
+  Li 0.550975 0.250058 0.398531
+  Li 0.599427 0.000494 0.299717
+  Li 0.749553 0.249898 0.499624
+  Li 0.899153 0.499672 0.201692
+  Li 0.550975 0.250058 0.898531
+  Li 0.599427 0.000494 0.799717
+  Li 0.749553 0.249898 0.999624
+  Li 0.899153 0.499672 0.701692
+  Li 0.550975 0.750058 0.398531
+  Li 0.599427 0.500494 0.299717
+  Li 0.749553 0.749898 0.499624
+  Li 0.899153 0.999672 0.201692
+  Li 0.550975 0.750058 0.898531
+  Li 0.599427 0.500494 0.799717
+  Li 0.749553 0.749898 0.999624
+  Li 0.899153 0.999672 0.701692
+  Ti 0.346313 0.252712 0.301487
+  Ti 0.001103 0.002430 0.498564
+  Ti 0.346313 0.252712 0.801487
+  Ti 0.001103 0.002430 0.998564
+  Ti 0.346313 0.752712 0.301487
+  Ti 0.001103 0.502430 0.498564
+  Ti 0.346314 0.752712 0.801487
+  Ti 0.001103 0.502430 0.998564
+  Ti 0.846314 0.252712 0.301487
+  Ti 0.501103 0.002430 0.498564
+  Ti 0.846314 0.252712 0.801487
+  Ti 0.501103 0.002430 0.998564
+  Ti 0.846313 0.752712 0.301487
+  Ti 0.501103 0.502430 0.498564
+  Ti 0.846314 0.752712 0.801487
+  Ti 0.501103 0.502430 0.998564
+  Co 0.149758 0.249910 0.200157
+  Co 0.197632 0.499848 0.104826
+  Co 0.450154 0.249603 0.099941
+  Co 0.303063 0.498411 0.396822
+  Co 0.149758 0.249910 0.700157
+  Co 0.197632 0.499849 0.604826
+  Co 0.450154 0.249603 0.599941
+  Co 0.303063 0.498411 0.896822
+  Co 0.149758 0.749910 0.200157
+  Co 0.197632 0.999849 0.104826
+  Co 0.450154 0.749603 0.099941
+  Co 0.303063 0.998411 0.396822
+  Co 0.149758 0.749910 0.700157
+  Co 0.197632 0.999849 0.604826
+  Co 0.450154 0.749603 0.599941
+  Co 0.303063 0.998411 0.896822
+  Co 0.649758 0.249910 0.200157
+  Co 0.697632 0.499848 0.104826
+  Co 0.950154 0.249603 0.099941
+  Co 0.803063 0.498411 0.396822
+  Co 0.649758 0.249910 0.700157
+  Co 0.697632 0.499849 0.604826
+  Co 0.950154 0.249603 0.599941
+  Co 0.803063 0.498411 0.896822
+  Co 0.649758 0.749910 0.200157
+  Co 0.697632 0.999849 0.104826
+  Co 0.950154 0.749603 0.099941
+  Co 0.803063 0.998411 0.396822
+  Co 0.649758 0.749910 0.700157
+  Co 0.697632 0.999849 0.604826
+  Co 0.950154 0.749603 0.599941
+  Co 0.803063 0.998411 0.896822
+  O 0.072206 0.377753 0.093876
+  O 0.019293 0.130373 0.203784
+  O 0.173673 0.373645 0.399863
+  O 0.272950 0.372094 0.206655
+  O 0.333867 0.122865 0.093909
+  O 0.119292 0.110634 0.498988
+  O 0.237310 0.136035 0.299953
+  O+ 0.382212 0.386539 0.001534
+  O 0.464700 0.362375 0.299739
+  O 0.427361 0.124648 0.400337
+  O 0.072206 0.377753 0.593876
+  O 0.019293 0.130373 0.703784
+  O 0.173673 0.373645 0.899863
+  O 0.272951 0.372094 0.706655
+  O 0.333867 0.122865 0.593909
+  O 0.119292 0.110634 0.998988
+  O 0.237310 0.136035 0.799953
+  O 0.382212 0.386539 0.501534
+  O 0.464700 0.362375 0.799739
+  O 0.427361 0.124649 0.900337
+  O 0.072206 0.877753 0.093876
+  O 0.019293 0.630373 0.203784
+  O 0.173673 0.873645 0.399863
+  O 0.272950 0.872094 0.206655
+  O 0.333867 0.622865 0.093909
+  O 0.119292 0.610635 0.498988
+  O 0.237310 0.636035 0.299953
+  O 0.382212 0.886539 0.001534
+  O 0.464700 0.862375 0.299739
+  O 0.427361 0.624648 0.400337
+  O 0.072206 0.877753 0.593876
+  O 0.019293 0.630373 0.703784
+  O 0.173673 0.873645 0.899863
+  O 0.272951 0.872094 0.706655
+  O 0.333867 0.622865 0.593909
+  O 0.119292 0.610635 0.998988
+  O 0.237310 0.636035 0.799953
+  O 0.382212 0.886539 0.501534
+  O 0.464700 0.862375 0.799739
+  O 0.427361 0.624649 0.900337
+  O 0.572206 0.377753 0.093876
+  O 0.519293 0.130373 0.203784
+  O 0.673673 0.373645 0.399863
+  O 0.772950 0.372094 0.206655
+  O 0.833867 0.122865 0.093909
+  O 0.619292 0.110634 0.498988
+  O 0.737310 0.136035 0.299953
+  O 0.882212 0.386539 0.001534
+  O 0.964700 0.362375 0.299739
+  O 0.927361 0.124648 0.400337
+  O 0.572206 0.377753 0.593876
+  O 0.519293 0.130373 0.703784
+  O 0.673673 0.373645 0.899863
+  O 0.772950 0.372094 0.706655
+  O 0.833867 0.122865 0.593909
+  O 0.619292 0.110634 0.998988
+  O 0.737310 0.136035 0.799953
+  O 0.882212 0.386539 0.501534
+  O 0.964700 0.362375 0.799739
+  O 0.927361 0.124649 0.900337
+  O 0.572206 0.877753 0.093876
+  O 0.519293 0.630373 0.203784
+  O 0.673673 0.873645 0.399863
+  O 0.772950 0.872094 0.206655
+  O 0.833867 0.622865 0.093909
+  O 0.619292 0.610635 0.498988
+  O 0.737310 0.636035 0.299953
+  O 0.882212 0.886539 0.001534
+  O 0.964700 0.862375 0.299739
+  O 0.927361 0.624648 0.400337
+  O 0.572206 0.877753 0.593876
+  O 0.519293 0.630373 0.703784
+  O 0.673673 0.873645 0.899863
+  O 0.772950 0.872094 0.706655
+  O 0.833867 0.622865 0.593909
+  O 0.619292 0.610635 0.998988
+  O 0.737310 0.636035 0.799953
+  O 0.882212 0.886539 0.501534
+  O 0.964700 0.862375 0.799739
+  O 0.927361 0.624649 0.900337
+K_POINTS automatic
+  1 1 1 0 0 0
+CELL_PARAMETERS angstrom
+  10.468748 0.000000 0.000000
+  3.991002 9.726798 0.000000
+  5.170456 0.089420 14.627752
\ No newline at end of file
diff --git a/notebooks/test/mp-754147/XSpectra/018_O/dipole1/weight.txt b/notebooks/test/mp-754147/XSpectra/018_O/dipole1/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/018_O/dipole1/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/018_O/dipole1/xanes.in b/notebooks/test/mp-754147/XSpectra/018_O/dipole1/xanes.in
new file mode 100644
index 00000000..4c255400
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/018_O/dipole1/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 4
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 1
+    xepsilon(2) = 0
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/018_O/dipole2/weight.txt b/notebooks/test/mp-754147/XSpectra/018_O/dipole2/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/018_O/dipole2/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/018_O/dipole2/xanes.in b/notebooks/test/mp-754147/XSpectra/018_O/dipole2/xanes.in
new file mode 100644
index 00000000..064efa5c
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/018_O/dipole2/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 4
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 1
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/018_O/dipole3/weight.txt b/notebooks/test/mp-754147/XSpectra/018_O/dipole3/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/018_O/dipole3/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/018_O/dipole3/xanes.in b/notebooks/test/mp-754147/XSpectra/018_O/dipole3/xanes.in
new file mode 100644
index 00000000..fc9f0597
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/018_O/dipole3/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 4
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 0
+    xepsilon(3) = 1
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/018_O/es.in b/notebooks/test/mp-754147/XSpectra/018_O/es.in
new file mode 100644
index 00000000..401f76d0
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/018_O/es.in
@@ -0,0 +1,196 @@
+&CONTROL
+  pseudo_dir = '../',
+  restart_mode = 'from_scratch',
+/
+&SYSTEM
+  degauss = 0.002,
+  ecutrho = 320,
+  ecutwfc = 40,
+  nspin = 1,
+  occupations = 'smearing',
+  smearing = 'gauss',
+  ibrav = 0,
+  nat = 160,
+  ntyp = 5,
+/
+&ELECTRONS
+  conv_thr = 1.6d-08,
+  mixing_beta = 0.4,
+/
+&IONS
+/
+&CELL
+/
+ATOMIC_SPECIES
+  Co  58.9332 Co.upf
+  Li  6.9410 Li.upf
+  O  15.9994 O.upf
+  O+  15.9994 O.fch.upf
+  Ti  47.8670 Ti.upf
+ATOMIC_POSITIONS crystal
+  Li 0.050975 0.250058 0.398531
+  Li 0.099427 0.000494 0.299717
+  Li 0.249553 0.249898 0.499624
+  Li 0.399153 0.499672 0.201692
+  Li 0.050975 0.250058 0.898531
+  Li 0.099427 0.000494 0.799717
+  Li 0.249553 0.249898 0.999624
+  Li 0.399153 0.499672 0.701692
+  Li 0.050975 0.750058 0.398531
+  Li 0.099427 0.500494 0.299717
+  Li 0.249553 0.749898 0.499624
+  Li 0.399153 0.999672 0.201692
+  Li 0.050975 0.750058 0.898531
+  Li 0.099427 0.500494 0.799717
+  Li 0.249553 0.749898 0.999624
+  Li 0.399153 0.999672 0.701692
+  Li 0.550975 0.250058 0.398531
+  Li 0.599427 0.000494 0.299717
+  Li 0.749553 0.249898 0.499624
+  Li 0.899153 0.499672 0.201692
+  Li 0.550975 0.250058 0.898531
+  Li 0.599427 0.000494 0.799717
+  Li 0.749553 0.249898 0.999624
+  Li 0.899153 0.499672 0.701692
+  Li 0.550975 0.750058 0.398531
+  Li 0.599427 0.500494 0.299717
+  Li 0.749553 0.749898 0.499624
+  Li 0.899153 0.999672 0.201692
+  Li 0.550975 0.750058 0.898531
+  Li 0.599427 0.500494 0.799717
+  Li 0.749553 0.749898 0.999624
+  Li 0.899153 0.999672 0.701692
+  Ti 0.346313 0.252712 0.301487
+  Ti 0.001103 0.002430 0.498564
+  Ti 0.346313 0.252712 0.801487
+  Ti 0.001103 0.002430 0.998564
+  Ti 0.346313 0.752712 0.301487
+  Ti 0.001103 0.502430 0.498564
+  Ti 0.346314 0.752712 0.801487
+  Ti 0.001103 0.502430 0.998564
+  Ti 0.846314 0.252712 0.301487
+  Ti 0.501103 0.002430 0.498564
+  Ti 0.846314 0.252712 0.801487
+  Ti 0.501103 0.002430 0.998564
+  Ti 0.846313 0.752712 0.301487
+  Ti 0.501103 0.502430 0.498564
+  Ti 0.846314 0.752712 0.801487
+  Ti 0.501103 0.502430 0.998564
+  Co 0.149758 0.249910 0.200157
+  Co 0.197632 0.499848 0.104826
+  Co 0.450154 0.249603 0.099941
+  Co 0.303063 0.498411 0.396822
+  Co 0.149758 0.249910 0.700157
+  Co 0.197632 0.499849 0.604826
+  Co 0.450154 0.249603 0.599941
+  Co 0.303063 0.498411 0.896822
+  Co 0.149758 0.749910 0.200157
+  Co 0.197632 0.999849 0.104826
+  Co 0.450154 0.749603 0.099941
+  Co 0.303063 0.998411 0.396822
+  Co 0.149758 0.749910 0.700157
+  Co 0.197632 0.999849 0.604826
+  Co 0.450154 0.749603 0.599941
+  Co 0.303063 0.998411 0.896822
+  Co 0.649758 0.249910 0.200157
+  Co 0.697632 0.499848 0.104826
+  Co 0.950154 0.249603 0.099941
+  Co 0.803063 0.498411 0.396822
+  Co 0.649758 0.249910 0.700157
+  Co 0.697632 0.499849 0.604826
+  Co 0.950154 0.249603 0.599941
+  Co 0.803063 0.498411 0.896822
+  Co 0.649758 0.749910 0.200157
+  Co 0.697632 0.999849 0.104826
+  Co 0.950154 0.749603 0.099941
+  Co 0.803063 0.998411 0.396822
+  Co 0.649758 0.749910 0.700157
+  Co 0.697632 0.999849 0.604826
+  Co 0.950154 0.749603 0.599941
+  Co 0.803063 0.998411 0.896822
+  O 0.072206 0.377753 0.093876
+  O 0.019293 0.130373 0.203784
+  O 0.173673 0.373645 0.399863
+  O 0.272950 0.372094 0.206655
+  O 0.333867 0.122865 0.093909
+  O 0.119292 0.110634 0.498988
+  O 0.237310 0.136035 0.299953
+  O 0.382212 0.386539 0.001534
+  O+ 0.464700 0.362375 0.299739
+  O 0.427361 0.124648 0.400337
+  O 0.072206 0.377753 0.593876
+  O 0.019293 0.130373 0.703784
+  O 0.173673 0.373645 0.899863
+  O 0.272951 0.372094 0.706655
+  O 0.333867 0.122865 0.593909
+  O 0.119292 0.110634 0.998988
+  O 0.237310 0.136035 0.799953
+  O 0.382212 0.386539 0.501534
+  O 0.464700 0.362375 0.799739
+  O 0.427361 0.124649 0.900337
+  O 0.072206 0.877753 0.093876
+  O 0.019293 0.630373 0.203784
+  O 0.173673 0.873645 0.399863
+  O 0.272950 0.872094 0.206655
+  O 0.333867 0.622865 0.093909
+  O 0.119292 0.610635 0.498988
+  O 0.237310 0.636035 0.299953
+  O 0.382212 0.886539 0.001534
+  O 0.464700 0.862375 0.299739
+  O 0.427361 0.624648 0.400337
+  O 0.072206 0.877753 0.593876
+  O 0.019293 0.630373 0.703784
+  O 0.173673 0.873645 0.899863
+  O 0.272951 0.872094 0.706655
+  O 0.333867 0.622865 0.593909
+  O 0.119292 0.610635 0.998988
+  O 0.237310 0.636035 0.799953
+  O 0.382212 0.886539 0.501534
+  O 0.464700 0.862375 0.799739
+  O 0.427361 0.624649 0.900337
+  O 0.572206 0.377753 0.093876
+  O 0.519293 0.130373 0.203784
+  O 0.673673 0.373645 0.399863
+  O 0.772950 0.372094 0.206655
+  O 0.833867 0.122865 0.093909
+  O 0.619292 0.110634 0.498988
+  O 0.737310 0.136035 0.299953
+  O 0.882212 0.386539 0.001534
+  O 0.964700 0.362375 0.299739
+  O 0.927361 0.124648 0.400337
+  O 0.572206 0.377753 0.593876
+  O 0.519293 0.130373 0.703784
+  O 0.673673 0.373645 0.899863
+  O 0.772950 0.372094 0.706655
+  O 0.833867 0.122865 0.593909
+  O 0.619292 0.110634 0.998988
+  O 0.737310 0.136035 0.799953
+  O 0.882212 0.386539 0.501534
+  O 0.964700 0.362375 0.799739
+  O 0.927361 0.124649 0.900337
+  O 0.572206 0.877753 0.093876
+  O 0.519293 0.630373 0.203784
+  O 0.673673 0.873645 0.399863
+  O 0.772950 0.872094 0.206655
+  O 0.833867 0.622865 0.093909
+  O 0.619292 0.610635 0.498988
+  O 0.737310 0.636035 0.299953
+  O 0.882212 0.886539 0.001534
+  O 0.964700 0.862375 0.299739
+  O 0.927361 0.624648 0.400337
+  O 0.572206 0.877753 0.593876
+  O 0.519293 0.630373 0.703784
+  O 0.673673 0.873645 0.899863
+  O 0.772950 0.872094 0.706655
+  O 0.833867 0.622865 0.593909
+  O 0.619292 0.610635 0.998988
+  O 0.737310 0.636035 0.799953
+  O 0.882212 0.886539 0.501534
+  O 0.964700 0.862375 0.799739
+  O 0.927361 0.624649 0.900337
+K_POINTS automatic
+  1 1 1 0 0 0
+CELL_PARAMETERS angstrom
+  10.468748 0.000000 0.000000
+  3.991002 9.726798 0.000000
+  5.170456 0.089420 14.627752
\ No newline at end of file
diff --git a/notebooks/test/mp-754147/XSpectra/019_O/dipole1/weight.txt b/notebooks/test/mp-754147/XSpectra/019_O/dipole1/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/019_O/dipole1/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/019_O/dipole1/xanes.in b/notebooks/test/mp-754147/XSpectra/019_O/dipole1/xanes.in
new file mode 100644
index 00000000..4c255400
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/019_O/dipole1/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 4
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 1
+    xepsilon(2) = 0
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/019_O/dipole2/weight.txt b/notebooks/test/mp-754147/XSpectra/019_O/dipole2/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/019_O/dipole2/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/019_O/dipole2/xanes.in b/notebooks/test/mp-754147/XSpectra/019_O/dipole2/xanes.in
new file mode 100644
index 00000000..064efa5c
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/019_O/dipole2/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 4
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 1
+    xepsilon(3) = 0
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/019_O/dipole3/weight.txt b/notebooks/test/mp-754147/XSpectra/019_O/dipole3/weight.txt
new file mode 100644
index 00000000..02f284a6
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/019_O/dipole3/weight.txt
@@ -0,0 +1 @@
+0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/019_O/dipole3/xanes.in b/notebooks/test/mp-754147/XSpectra/019_O/dipole3/xanes.in
new file mode 100644
index 00000000..fc9f0597
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/019_O/dipole3/xanes.in
@@ -0,0 +1,30 @@
+&input_xspectra
+    calculation = 'xanes_dipole'
+    edge = 'K'
+    prefix = 'pwscf'
+    outdir = '../'
+    xniter = 5000
+    xiabs = 4
+    xerror = 0.01
+    xcoordcrys = .false.
+    xcheck_conv = 200
+    xepsilon(1) = 0
+    xepsilon(2) = 0
+    xepsilon(3) = 1
+/
+&plot
+    xnepoint = 400
+    xemin = -15.0
+    xemax = 70
+    terminator = .true.
+    cut_occ_states = .true.
+    gamma_mode = 'constant'
+    xgamma = 0.01 
+/
+&pseudos
+    filecore = '../../Core_O.wfc'
+/
+&cut_occ
+    cut_desmooth = 0.3
+/
+3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/019_O/es.in b/notebooks/test/mp-754147/XSpectra/019_O/es.in
new file mode 100644
index 00000000..c7187335
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/019_O/es.in
@@ -0,0 +1,196 @@
+&CONTROL
+  pseudo_dir = '../',
+  restart_mode = 'from_scratch',
+/
+&SYSTEM
+  degauss = 0.002,
+  ecutrho = 320,
+  ecutwfc = 40,
+  nspin = 1,
+  occupations = 'smearing',
+  smearing = 'gauss',
+  ibrav = 0,
+  nat = 160,
+  ntyp = 5,
+/
+&ELECTRONS
+  conv_thr = 1.6d-08,
+  mixing_beta = 0.4,
+/
+&IONS
+/
+&CELL
+/
+ATOMIC_SPECIES
+  Co  58.9332 Co.upf
+  Li  6.9410 Li.upf
+  O  15.9994 O.upf
+  O+  15.9994 O.fch.upf
+  Ti  47.8670 Ti.upf
+ATOMIC_POSITIONS crystal
+  Li 0.050975 0.250058 0.398531
+  Li 0.099427 0.000494 0.299717
+  Li 0.249553 0.249898 0.499624
+  Li 0.399153 0.499672 0.201692
+  Li 0.050975 0.250058 0.898531
+  Li 0.099427 0.000494 0.799717
+  Li 0.249553 0.249898 0.999624
+  Li 0.399153 0.499672 0.701692
+  Li 0.050975 0.750058 0.398531
+  Li 0.099427 0.500494 0.299717
+  Li 0.249553 0.749898 0.499624
+  Li 0.399153 0.999672 0.201692
+  Li 0.050975 0.750058 0.898531
+  Li 0.099427 0.500494 0.799717
+  Li 0.249553 0.749898 0.999624
+  Li 0.399153 0.999672 0.701692
+  Li 0.550975 0.250058 0.398531
+  Li 0.599427 0.000494 0.299717
+  Li 0.749553 0.249898 0.499624
+  Li 0.899153 0.499672 0.201692
+  Li 0.550975 0.250058 0.898531
+  Li 0.599427 0.000494 0.799717
+  Li 0.749553 0.249898 0.999624
+  Li 0.899153 0.499672 0.701692
+  Li 0.550975 0.750058 0.398531
+  Li 0.599427 0.500494 0.299717
+  Li 0.749553 0.749898 0.499624
+  Li 0.899153 0.999672 0.201692
+  Li 0.550975 0.750058 0.898531
+  Li 0.599427 0.500494 0.799717
+  Li 0.749553 0.749898 0.999624
+  Li 0.899153 0.999672 0.701692
+  Ti 0.346313 0.252712 0.301487
+  Ti 0.001103 0.002430 0.498564
+  Ti 0.346313 0.252712 0.801487
+  Ti 0.001103 0.002430 0.998564
+  Ti 0.346313 0.752712 0.301487
+  Ti 0.001103 0.502430 0.498564
+  Ti 0.346314 0.752712 0.801487
+  Ti 0.001103 0.502430 0.998564
+  Ti 0.846314 0.252712 0.301487
+  Ti 0.501103 0.002430 0.498564
+  Ti 0.846314 0.252712 0.801487
+  Ti 0.501103 0.002430 0.998564
+  Ti 0.846313 0.752712 0.301487
+  Ti 0.501103 0.502430 0.498564
+  Ti 0.846314 0.752712 0.801487
+  Ti 0.501103 0.502430 0.998564
+  Co 0.149758 0.249910 0.200157
+  Co 0.197632 0.499848 0.104826
+  Co 0.450154 0.249603 0.099941
+  Co 0.303063 0.498411 0.396822
+  Co 0.149758 0.249910 0.700157
+  Co 0.197632 0.499849 0.604826
+  Co 0.450154 0.249603 0.599941
+  Co 0.303063 0.498411 0.896822
+  Co 0.149758 0.749910 0.200157
+  Co 0.197632 0.999849 0.104826
+  Co 0.450154 0.749603 0.099941
+  Co 0.303063 0.998411 0.396822
+  Co 0.149758 0.749910 0.700157
+  Co 0.197632 0.999849 0.604826
+  Co 0.450154 0.749603 0.599941
+  Co 0.303063 0.998411 0.896822
+  Co 0.649758 0.249910 0.200157
+  Co 0.697632 0.499848 0.104826
+  Co 0.950154 0.249603 0.099941
+  Co 0.803063 0.498411 0.396822
+  Co 0.649758 0.249910 0.700157
+  Co 0.697632 0.499849 0.604826
+  Co 0.950154 0.249603 0.599941
+  Co 0.803063 0.498411 0.896822
+  Co 0.649758 0.749910 0.200157
+  Co 0.697632 0.999849 0.104826
+  Co 0.950154 0.749603 0.099941
+  Co 0.803063 0.998411 0.396822
+  Co 0.649758 0.749910 0.700157
+  Co 0.697632 0.999849 0.604826
+  Co 0.950154 0.749603 0.599941
+  Co 0.803063 0.998411 0.896822
+  O 0.072206 0.377753 0.093876
+  O 0.019293 0.130373 0.203784
+  O 0.173673 0.373645 0.399863
+  O 0.272950 0.372094 0.206655
+  O 0.333867 0.122865 0.093909
+  O 0.119292 0.110634 0.498988
+  O 0.237310 0.136035 0.299953
+  O 0.382212 0.386539 0.001534
+  O 0.464700 0.362375 0.299739
+  O+ 0.427361 0.124648 0.400337
+  O 0.072206 0.377753 0.593876
+  O 0.019293 0.130373 0.703784
+  O 0.173673 0.373645 0.899863
+  O 0.272951 0.372094 0.706655
+  O 0.333867 0.122865 0.593909
+  O 0.119292 0.110634 0.998988
+  O 0.237310 0.136035 0.799953
+  O 0.382212 0.386539 0.501534
+  O 0.464700 0.362375 0.799739
+  O 0.427361 0.124649 0.900337
+  O 0.072206 0.877753 0.093876
+  O 0.019293 0.630373 0.203784
+  O 0.173673 0.873645 0.399863
+  O 0.272950 0.872094 0.206655
+  O 0.333867 0.622865 0.093909
+  O 0.119292 0.610635 0.498988
+  O 0.237310 0.636035 0.299953
+  O 0.382212 0.886539 0.001534
+  O 0.464700 0.862375 0.299739
+  O 0.427361 0.624648 0.400337
+  O 0.072206 0.877753 0.593876
+  O 0.019293 0.630373 0.703784
+  O 0.173673 0.873645 0.899863
+  O 0.272951 0.872094 0.706655
+  O 0.333867 0.622865 0.593909
+  O 0.119292 0.610635 0.998988
+  O 0.237310 0.636035 0.799953
+  O 0.382212 0.886539 0.501534
+  O 0.464700 0.862375 0.799739
+  O 0.427361 0.624649 0.900337
+  O 0.572206 0.377753 0.093876
+  O 0.519293 0.130373 0.203784
+  O 0.673673 0.373645 0.399863
+  O 0.772950 0.372094 0.206655
+  O 0.833867 0.122865 0.093909
+  O 0.619292 0.110634 0.498988
+  O 0.737310 0.136035 0.299953
+  O 0.882212 0.386539 0.001534
+  O 0.964700 0.362375 0.299739
+  O 0.927361 0.124648 0.400337
+  O 0.572206 0.377753 0.593876
+  O 0.519293 0.130373 0.703784
+  O 0.673673 0.373645 0.899863
+  O 0.772950 0.372094 0.706655
+  O 0.833867 0.122865 0.593909
+  O 0.619292 0.110634 0.998988
+  O 0.737310 0.136035 0.799953
+  O 0.882212 0.386539 0.501534
+  O 0.964700 0.362375 0.799739
+  O 0.927361 0.124649 0.900337
+  O 0.572206 0.877753 0.093876
+  O 0.519293 0.630373 0.203784
+  O 0.673673 0.873645 0.399863
+  O 0.772950 0.872094 0.206655
+  O 0.833867 0.622865 0.093909
+  O 0.619292 0.610635 0.498988
+  O 0.737310 0.636035 0.299953
+  O 0.882212 0.886539 0.001534
+  O 0.964700 0.862375 0.299739
+  O 0.927361 0.624648 0.400337
+  O 0.572206 0.877753 0.593876
+  O 0.519293 0.630373 0.703784
+  O 0.673673 0.873645 0.899863
+  O 0.772950 0.872094 0.706655
+  O 0.833867 0.622865 0.593909
+  O 0.619292 0.610635 0.998988
+  O 0.737310 0.636035 0.799953
+  O 0.882212 0.886539 0.501534
+  O 0.964700 0.862375 0.799739
+  O 0.927361 0.624649 0.900337
+K_POINTS automatic
+  1 1 1 0 0 0
+CELL_PARAMETERS angstrom
+  10.468748 0.000000 0.000000
+  3.991002 9.726798 0.000000
+  5.170456 0.089420 14.627752
\ No newline at end of file
diff --git a/notebooks/test/mp-754147/XSpectra/GS/gs.in b/notebooks/test/mp-754147/XSpectra/GS/gs.in
new file mode 100644
index 00000000..92c67bc8
--- /dev/null
+++ b/notebooks/test/mp-754147/XSpectra/GS/gs.in
@@ -0,0 +1,195 @@
+&CONTROL
+  pseudo_dir = '../',
+  restart_mode = 'from_scratch',
+/
+&SYSTEM
+  degauss = 0.002,
+  ecutrho = 320,
+  ecutwfc = 40,
+  nspin = 1,
+  occupations = 'smearing',
+  smearing = 'gauss',
+  ibrav = 0,
+  nat = 160,
+  ntyp = 4,
+/
+&ELECTRONS
+  conv_thr = 1.6d-08,
+  mixing_beta = 0.4,
+/
+&IONS
+/
+&CELL
+/
+ATOMIC_SPECIES
+  Co  58.9332 Co.upf
+  Li  6.9410 Li.upf
+  O  15.9994 O.upf
+  Ti  47.8670 Ti.upf
+ATOMIC_POSITIONS crystal
+  Li 0.050975 0.250058 0.398531
+  Li 0.099427 0.000494 0.299717
+  Li 0.249553 0.249898 0.499624
+  Li 0.399153 0.499672 0.201692
+  Li 0.050975 0.250058 0.898531
+  Li 0.099427 0.000494 0.799717
+  Li 0.249553 0.249898 0.999624
+  Li 0.399153 0.499672 0.701692
+  Li 0.050975 0.750058 0.398531
+  Li 0.099427 0.500494 0.299717
+  Li 0.249553 0.749898 0.499624
+  Li 0.399153 0.999672 0.201692
+  Li 0.050975 0.750058 0.898531
+  Li 0.099427 0.500494 0.799717
+  Li 0.249553 0.749898 0.999624
+  Li 0.399153 0.999672 0.701692
+  Li 0.550975 0.250058 0.398531
+  Li 0.599427 0.000494 0.299717
+  Li 0.749553 0.249898 0.499624
+  Li 0.899153 0.499672 0.201692
+  Li 0.550975 0.250058 0.898531
+  Li 0.599427 0.000494 0.799717
+  Li 0.749553 0.249898 0.999624
+  Li 0.899153 0.499672 0.701692
+  Li 0.550975 0.750058 0.398531
+  Li 0.599427 0.500494 0.299717
+  Li 0.749553 0.749898 0.499624
+  Li 0.899153 0.999672 0.201692
+  Li 0.550975 0.750058 0.898531
+  Li 0.599427 0.500494 0.799717
+  Li 0.749553 0.749898 0.999624
+  Li 0.899153 0.999672 0.701692
+  Ti 0.346313 0.252712 0.301487
+  Ti 0.001103 0.002430 0.498564
+  Ti 0.346313 0.252712 0.801487
+  Ti 0.001103 0.002430 0.998564
+  Ti 0.346313 0.752712 0.301487
+  Ti 0.001103 0.502430 0.498564
+  Ti 0.346314 0.752712 0.801487
+  Ti 0.001103 0.502430 0.998564
+  Ti 0.846314 0.252712 0.301487
+  Ti 0.501103 0.002430 0.498564
+  Ti 0.846314 0.252712 0.801487
+  Ti 0.501103 0.002430 0.998564
+  Ti 0.846313 0.752712 0.301487
+  Ti 0.501103 0.502430 0.498564
+  Ti 0.846314 0.752712 0.801487
+  Ti 0.501103 0.502430 0.998564
+  Co 0.149758 0.249910 0.200157
+  Co 0.197632 0.499848 0.104826
+  Co 0.450154 0.249603 0.099941
+  Co 0.303063 0.498411 0.396822
+  Co 0.149758 0.249910 0.700157
+  Co 0.197632 0.499849 0.604826
+  Co 0.450154 0.249603 0.599941
+  Co 0.303063 0.498411 0.896822
+  Co 0.149758 0.749910 0.200157
+  Co 0.197632 0.999849 0.104826
+  Co 0.450154 0.749603 0.099941
+  Co 0.303063 0.998411 0.396822
+  Co 0.149758 0.749910 0.700157
+  Co 0.197632 0.999849 0.604826
+  Co 0.450154 0.749603 0.599941
+  Co 0.303063 0.998411 0.896822
+  Co 0.649758 0.249910 0.200157
+  Co 0.697632 0.499848 0.104826
+  Co 0.950154 0.249603 0.099941
+  Co 0.803063 0.498411 0.396822
+  Co 0.649758 0.249910 0.700157
+  Co 0.697632 0.499849 0.604826
+  Co 0.950154 0.249603 0.599941
+  Co 0.803063 0.498411 0.896822
+  Co 0.649758 0.749910 0.200157
+  Co 0.697632 0.999849 0.104826
+  Co 0.950154 0.749603 0.099941
+  Co 0.803063 0.998411 0.396822
+  Co 0.649758 0.749910 0.700157
+  Co 0.697632 0.999849 0.604826
+  Co 0.950154 0.749603 0.599941
+  Co 0.803063 0.998411 0.896822
+  O 0.072206 0.377753 0.093876
+  O 0.019293 0.130373 0.203784
+  O 0.173673 0.373645 0.399863
+  O 0.272950 0.372094 0.206655
+  O 0.333867 0.122865 0.093909
+  O 0.119292 0.110634 0.498988
+  O 0.237310 0.136035 0.299953
+  O 0.382212 0.386539 0.001534
+  O 0.464700 0.362375 0.299739
+  O 0.427361 0.124648 0.400337
+  O 0.072206 0.377753 0.593876
+  O 0.019293 0.130373 0.703784
+  O 0.173673 0.373645 0.899863
+  O 0.272951 0.372094 0.706655
+  O 0.333867 0.122865 0.593909
+  O 0.119292 0.110634 0.998988
+  O 0.237310 0.136035 0.799953
+  O 0.382212 0.386539 0.501534
+  O 0.464700 0.362375 0.799739
+  O 0.427361 0.124649 0.900337
+  O 0.072206 0.877753 0.093876
+  O 0.019293 0.630373 0.203784
+  O 0.173673 0.873645 0.399863
+  O 0.272950 0.872094 0.206655
+  O 0.333867 0.622865 0.093909
+  O 0.119292 0.610635 0.498988
+  O 0.237310 0.636035 0.299953
+  O 0.382212 0.886539 0.001534
+  O 0.464700 0.862375 0.299739
+  O 0.427361 0.624648 0.400337
+  O 0.072206 0.877753 0.593876
+  O 0.019293 0.630373 0.703784
+  O 0.173673 0.873645 0.899863
+  O 0.272951 0.872094 0.706655
+  O 0.333867 0.622865 0.593909
+  O 0.119292 0.610635 0.998988
+  O 0.237310 0.636035 0.799953
+  O 0.382212 0.886539 0.501534
+  O 0.464700 0.862375 0.799739
+  O 0.427361 0.624649 0.900337
+  O 0.572206 0.377753 0.093876
+  O 0.519293 0.130373 0.203784
+  O 0.673673 0.373645 0.399863
+  O 0.772950 0.372094 0.206655
+  O 0.833867 0.122865 0.093909
+  O 0.619292 0.110634 0.498988
+  O 0.737310 0.136035 0.299953
+  O 0.882212 0.386539 0.001534
+  O 0.964700 0.362375 0.299739
+  O 0.927361 0.124648 0.400337
+  O 0.572206 0.377753 0.593876
+  O 0.519293 0.130373 0.703784
+  O 0.673673 0.373645 0.899863
+  O 0.772950 0.372094 0.706655
+  O 0.833867 0.122865 0.593909
+  O 0.619292 0.110634 0.998988
+  O 0.737310 0.136035 0.799953
+  O 0.882212 0.386539 0.501534
+  O 0.964700 0.362375 0.799739
+  O 0.927361 0.124649 0.900337
+  O 0.572206 0.877753 0.093876
+  O 0.519293 0.630373 0.203784
+  O 0.673673 0.873645 0.399863
+  O 0.772950 0.872094 0.206655
+  O 0.833867 0.622865 0.093909
+  O 0.619292 0.610635 0.498988
+  O 0.737310 0.636035 0.299953
+  O 0.882212 0.886539 0.001534
+  O 0.964700 0.862375 0.299739
+  O 0.927361 0.624648 0.400337
+  O 0.572206 0.877753 0.593876
+  O 0.519293 0.630373 0.703784
+  O 0.673673 0.873645 0.899863
+  O 0.772950 0.872094 0.706655
+  O 0.833867 0.622865 0.593909
+  O 0.619292 0.610635 0.998988
+  O 0.737310 0.636035 0.799953
+  O 0.882212 0.886539 0.501534
+  O 0.964700 0.862375 0.799739
+  O 0.927361 0.624649 0.900337
+K_POINTS automatic
+  1 1 1 0 0 0
+CELL_PARAMETERS angstrom
+  10.468748 0.000000 0.000000
+  3.991002 9.726798 0.000000
+  5.170456 0.089420 14.627752
\ No newline at end of file
diff --git a/notebooks/test/mp-754147/multiplicity.json b/notebooks/test/mp-754147/multiplicity.json
new file mode 100644
index 00000000..1946b92b
--- /dev/null
+++ b/notebooks/test/mp-754147/multiplicity.json
@@ -0,0 +1,22 @@
+{
+    "0": 1,
+    "1": 1,
+    "2": 1,
+    "3": 1,
+    "4": 1,
+    "5": 1,
+    "6": 1,
+    "7": 1,
+    "8": 1,
+    "9": 1,
+    "10": 1,
+    "11": 1,
+    "12": 1,
+    "13": 1,
+    "14": 1,
+    "15": 1,
+    "16": 1,
+    "17": 1,
+    "18": 1,
+    "19": 1
+}
\ No newline at end of file
diff --git a/notebooks/test/writer_metadata.json b/notebooks/test/writer_metadata.json
new file mode 100644
index 00000000..f7f1fa2b
--- /dev/null
+++ b/notebooks/test/writer_metadata.json
@@ -0,0 +1,45 @@
+{
+    "@class": "Database",
+    "@module": "lightshow.database",
+    "@version": "1.2.8.dev0",
+    "created_at": "2026-01-05 14:59:47",
+    "inequivalent_sites_initialized": true,
+    "locals": {
+        "_write_all_atoms": false,
+        "absorbing_atoms": [
+            "Ti"
+        ],
+        "copy_script": null,
+        "pbar": true,
+        "root": "/Users/hjia/Downloads/Lightshow/notebooks/test",
+        "write_multiplicity": true,
+        "write_unit_cells": true
+    },
+    "options": [
+        {
+            "@class": "FDMNESParameters",
+            "@module": "lightshow.parameters.fdmnes",
+            "@version": "1.2.8.dev0",
+            "cards": {
+                "Energpho": true,
+                "Full_atom": false,
+                "Green": false,
+                "Memory_save": true,
+                "Perdew": true,
+                "Quadrupole": false,
+                "Relativism": false,
+                "SCF": true,
+                "SCFexc": false,
+                "Screening": false,
+                "Spinorbit": null,
+                "TDDFT": false
+            },
+            "e_range": "-5. 0.2 60.",
+            "edge": "K",
+            "name": "FDMNES",
+            "radius": 5.0
+        }
+    ],
+    "supercell_cutoff": 9.0,
+    "supercells_initialized": true
+}
\ No newline at end of file

From 1c0912bfd15d78773f1f4985309580c8638e6035 Mon Sep 17 00:00:00 2001
From: HailiJia <you@example.com>
Date: Mon, 5 Jan 2026 15:12:45 -0600
Subject: [PATCH 5/7] Minor fix on basic usage

---
 notebooks/test/mp-10734/FDMNES/Ti/Ti_in.txt   |  44 --
 notebooks/test/mp-10734/POSCAR                |  17 -
 .../XSpectra/004_O/dipole1/weight.txt         |   1 -
 .../mp-10734/XSpectra/004_O/dipole1/xanes.in  |  30 --
 .../XSpectra/004_O/dipole2/weight.txt         |   1 -
 .../mp-10734/XSpectra/004_O/dipole2/xanes.in  |  30 --
 .../XSpectra/004_O/dipole3/weight.txt         |   1 -
 .../mp-10734/XSpectra/004_O/dipole3/xanes.in  |  30 --
 notebooks/test/mp-10734/XSpectra/004_O/es.in  | 142 -------
 .../XSpectra/008_O/dipole1/weight.txt         |   1 -
 .../mp-10734/XSpectra/008_O/dipole1/xanes.in  |  30 --
 .../XSpectra/008_O/dipole2/weight.txt         |   1 -
 .../mp-10734/XSpectra/008_O/dipole2/xanes.in  |  30 --
 .../XSpectra/008_O/dipole3/weight.txt         |   1 -
 .../mp-10734/XSpectra/008_O/dipole3/xanes.in  |  30 --
 notebooks/test/mp-10734/XSpectra/008_O/es.in  | 142 -------
 notebooks/test/mp-10734/XSpectra/GS/gs.in     | 141 -------
 notebooks/test/mp-10734/multiplicity.json     |   5 -
 notebooks/test/mp-1215/FDMNES/Ti/Ti_in.txt    |  38 --
 .../test/mp-1215/FEFF-XANES/000_Ti/ATOMS      | 345 ----------------
 .../test/mp-1215/FEFF-XANES/000_Ti/HEADER     |  12 -
 .../test/mp-1215/FEFF-XANES/000_Ti/PARAMETERS |   9 -
 .../test/mp-1215/FEFF-XANES/000_Ti/POTENTIALS |   6 -
 .../test/mp-1215/FEFF-XANES/000_Ti/feff.inp   | 375 ------------------
 notebooks/test/mp-1215/POSCAR                 |  11 -
 .../mp-1215/XSpectra/002_O/dipole1/weight.txt |   1 -
 .../mp-1215/XSpectra/002_O/dipole1/xanes.in   |  30 --
 .../mp-1215/XSpectra/002_O/dipole2/weight.txt |   1 -
 .../mp-1215/XSpectra/002_O/dipole2/xanes.in   |  30 --
 .../mp-1215/XSpectra/002_O/dipole3/weight.txt |   1 -
 .../mp-1215/XSpectra/002_O/dipole3/xanes.in   |  30 --
 notebooks/test/mp-1215/XSpectra/002_O/es.in   | 130 ------
 notebooks/test/mp-1215/XSpectra/GS/gs.in      | 129 ------
 notebooks/test/mp-1215/multiplicity.json      |   4 -
 notebooks/test/mp-1840/FDMNES/Ti/Ti_in.txt    |  59 ---
 notebooks/test/mp-1840/POSCAR                 |  32 --
 .../mp-1840/XSpectra/008_O/dipole1/weight.txt |   1 -
 .../mp-1840/XSpectra/008_O/dipole1/xanes.in   |  30 --
 .../mp-1840/XSpectra/008_O/dipole2/weight.txt |   1 -
 .../mp-1840/XSpectra/008_O/dipole2/xanes.in   |  30 --
 .../mp-1840/XSpectra/008_O/dipole3/weight.txt |   1 -
 .../mp-1840/XSpectra/008_O/dipole3/xanes.in   |  30 --
 notebooks/test/mp-1840/XSpectra/008_O/es.in   | 130 ------
 .../mp-1840/XSpectra/016_O/dipole1/weight.txt |   1 -
 .../mp-1840/XSpectra/016_O/dipole1/xanes.in   |  30 --
 .../mp-1840/XSpectra/016_O/dipole2/weight.txt |   1 -
 .../mp-1840/XSpectra/016_O/dipole2/xanes.in   |  30 --
 .../mp-1840/XSpectra/016_O/dipole3/weight.txt |   1 -
 .../mp-1840/XSpectra/016_O/dipole3/xanes.in   |  30 --
 notebooks/test/mp-1840/XSpectra/016_O/es.in   | 130 ------
 notebooks/test/mp-1840/XSpectra/GS/gs.in      | 129 ------
 notebooks/test/mp-1840/multiplicity.json      |   5 -
 notebooks/test/mp-2657/FDMNES/Ti/Ti_in.txt    |  47 ---
 notebooks/test/mp-2657/POSCAR                 |  20 -
 .../mp-2657/XSpectra/004_O/dipole1/weight.txt |   1 -
 .../mp-2657/XSpectra/004_O/dipole1/xanes.in   |  30 --
 .../mp-2657/XSpectra/004_O/dipole2/weight.txt |   1 -
 .../mp-2657/XSpectra/004_O/dipole2/xanes.in   |  30 --
 .../mp-2657/XSpectra/004_O/dipole3/weight.txt |   1 -
 .../mp-2657/XSpectra/004_O/dipole3/xanes.in   |  30 --
 notebooks/test/mp-2657/XSpectra/004_O/es.in   | 130 ------
 notebooks/test/mp-2657/XSpectra/GS/gs.in      | 129 ------
 notebooks/test/mp-2657/multiplicity.json      |   4 -
 notebooks/test/mp-2664/FDMNES/Ti/Ti_in.txt    |  37 --
 notebooks/test/mp-2664/POSCAR                 |  10 -
 .../mp-2664/XSpectra/001_O/dipole1/weight.txt |   1 -
 .../mp-2664/XSpectra/001_O/dipole1/xanes.in   |  30 --
 .../mp-2664/XSpectra/001_O/dipole2/weight.txt |   1 -
 .../mp-2664/XSpectra/001_O/dipole2/xanes.in   |  30 --
 .../mp-2664/XSpectra/001_O/dipole3/weight.txt |   1 -
 .../mp-2664/XSpectra/001_O/dipole3/xanes.in   |  30 --
 notebooks/test/mp-2664/XSpectra/001_O/es.in   |  88 ----
 notebooks/test/mp-2664/XSpectra/GS/gs.in      |  87 ----
 notebooks/test/mp-2664/multiplicity.json      |   4 -
 notebooks/test/mp-390/FDMNES/Ti/Ti_in.txt     |  41 --
 notebooks/test/mp-390/POSCAR                  |  14 -
 .../mp-390/XSpectra/002_O/dipole1/weight.txt  |   1 -
 .../mp-390/XSpectra/002_O/dipole1/xanes.in    |  30 --
 .../mp-390/XSpectra/002_O/dipole2/weight.txt  |   1 -
 .../mp-390/XSpectra/002_O/dipole2/xanes.in    |  30 --
 .../mp-390/XSpectra/002_O/dipole3/weight.txt  |   1 -
 .../mp-390/XSpectra/002_O/dipole3/xanes.in    |  30 --
 notebooks/test/mp-390/XSpectra/002_O/es.in    | 142 -------
 notebooks/test/mp-390/XSpectra/GS/gs.in       | 141 -------
 notebooks/test/mp-390/multiplicity.json       |   4 -
 notebooks/test/mp-430/FDMNES/Ti/Ti_in.txt     |  47 ---
 notebooks/test/mp-430/POSCAR                  |  20 -
 .../mp-430/XSpectra/004_O/dipole1/weight.txt  |   1 -
 .../mp-430/XSpectra/004_O/dipole1/xanes.in    |  30 --
 .../mp-430/XSpectra/004_O/dipole2/weight.txt  |   1 -
 .../mp-430/XSpectra/004_O/dipole2/xanes.in    |  30 --
 .../mp-430/XSpectra/004_O/dipole3/weight.txt  |   1 -
 .../mp-430/XSpectra/004_O/dipole3/xanes.in    |  30 --
 notebooks/test/mp-430/XSpectra/004_O/es.in    | 130 ------
 .../mp-430/XSpectra/008_O/dipole1/weight.txt  |   1 -
 .../mp-430/XSpectra/008_O/dipole1/xanes.in    |  30 --
 .../mp-430/XSpectra/008_O/dipole2/weight.txt  |   1 -
 .../mp-430/XSpectra/008_O/dipole2/xanes.in    |  30 --
 .../mp-430/XSpectra/008_O/dipole3/weight.txt  |   1 -
 .../mp-430/XSpectra/008_O/dipole3/xanes.in    |  30 --
 notebooks/test/mp-430/XSpectra/008_O/es.in    | 130 ------
 notebooks/test/mp-430/XSpectra/GS/gs.in       | 129 ------
 notebooks/test/mp-430/multiplicity.json       |   5 -
 notebooks/test/mp-458/FDMNES/Ti/Ti_in.txt     |  45 ---
 notebooks/test/mp-458/POSCAR                  |  18 -
 .../mp-458/XSpectra/004_O/dipole1/weight.txt  |   1 -
 .../mp-458/XSpectra/004_O/dipole1/xanes.in    |  30 --
 .../mp-458/XSpectra/004_O/dipole2/weight.txt  |   1 -
 .../mp-458/XSpectra/004_O/dipole2/xanes.in    |  30 --
 .../mp-458/XSpectra/004_O/dipole3/weight.txt  |   1 -
 .../mp-458/XSpectra/004_O/dipole3/xanes.in    |  30 --
 notebooks/test/mp-458/XSpectra/004_O/es.in    | 114 ------
 notebooks/test/mp-458/XSpectra/GS/gs.in       | 113 ------
 notebooks/test/mp-458/multiplicity.json       |   4 -
 notebooks/test/mp-754147/FDMNES/Ti/Ti_in.txt  |  55 ---
 notebooks/test/mp-754147/POSCAR               |  28 --
 .../XSpectra/010_O/dipole1/weight.txt         |   1 -
 .../mp-754147/XSpectra/010_O/dipole1/xanes.in |  30 --
 .../XSpectra/010_O/dipole2/weight.txt         |   1 -
 .../mp-754147/XSpectra/010_O/dipole2/xanes.in |  30 --
 .../XSpectra/010_O/dipole3/weight.txt         |   1 -
 .../mp-754147/XSpectra/010_O/dipole3/xanes.in |  30 --
 notebooks/test/mp-754147/XSpectra/010_O/es.in | 196 ---------
 .../XSpectra/011_O/dipole1/weight.txt         |   1 -
 .../mp-754147/XSpectra/011_O/dipole1/xanes.in |  30 --
 .../XSpectra/011_O/dipole2/weight.txt         |   1 -
 .../mp-754147/XSpectra/011_O/dipole2/xanes.in |  30 --
 .../XSpectra/011_O/dipole3/weight.txt         |   1 -
 .../mp-754147/XSpectra/011_O/dipole3/xanes.in |  30 --
 notebooks/test/mp-754147/XSpectra/011_O/es.in | 196 ---------
 .../XSpectra/012_O/dipole1/weight.txt         |   1 -
 .../mp-754147/XSpectra/012_O/dipole1/xanes.in |  30 --
 .../XSpectra/012_O/dipole2/weight.txt         |   1 -
 .../mp-754147/XSpectra/012_O/dipole2/xanes.in |  30 --
 .../XSpectra/012_O/dipole3/weight.txt         |   1 -
 .../mp-754147/XSpectra/012_O/dipole3/xanes.in |  30 --
 notebooks/test/mp-754147/XSpectra/012_O/es.in | 196 ---------
 .../XSpectra/013_O/dipole1/weight.txt         |   1 -
 .../mp-754147/XSpectra/013_O/dipole1/xanes.in |  30 --
 .../XSpectra/013_O/dipole2/weight.txt         |   1 -
 .../mp-754147/XSpectra/013_O/dipole2/xanes.in |  30 --
 .../XSpectra/013_O/dipole3/weight.txt         |   1 -
 .../mp-754147/XSpectra/013_O/dipole3/xanes.in |  30 --
 notebooks/test/mp-754147/XSpectra/013_O/es.in | 196 ---------
 .../XSpectra/014_O/dipole1/weight.txt         |   1 -
 .../mp-754147/XSpectra/014_O/dipole1/xanes.in |  30 --
 .../XSpectra/014_O/dipole2/weight.txt         |   1 -
 .../mp-754147/XSpectra/014_O/dipole2/xanes.in |  30 --
 .../XSpectra/014_O/dipole3/weight.txt         |   1 -
 .../mp-754147/XSpectra/014_O/dipole3/xanes.in |  30 --
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diff --git a/notebooks/test/mp-10734/FDMNES/Ti/Ti_in.txt b/notebooks/test/mp-10734/FDMNES/Ti/Ti_in.txt
deleted file mode 100644
index 999b478c..00000000
--- a/notebooks/test/mp-10734/FDMNES/Ti/Ti_in.txt
+++ /dev/null
@@ -1,44 +0,0 @@
-Filout
-  Ti
-
-Range
-  -5. 0.2 60.
-
-Radius
-  5.0
-
-Energpho
-
-Memory_save
-
-Quadrupole
-
-Spinorbit
-
-SCF
-
-Full_atom
-
-Perdew
-
-Crystal 
-4.1506 5.1155 5.1155 80.5 66.1 66.1
-  22 0.6087 0.1748 0.6078
-  22 0.2165 0.3922 0.1748
-  22 0.7835 0.6078 0.8252
-  22 0.3913 0.8252 0.3922
-  8 0.9089 0.7804 0.4019
-  8 0.3107 0.5981 0.7804
-  8 0.6893 0.4019 0.2196
-  8 0.0911 0.2196 0.5981
-  8 0.5000 0.0000 0.0000
-
-Z_Absorber
-  22
-
-Edge 
-  K
-
-Convolution 
-
-End
\ No newline at end of file
diff --git a/notebooks/test/mp-10734/POSCAR b/notebooks/test/mp-10734/POSCAR
deleted file mode 100644
index 7750efc6..00000000
--- a/notebooks/test/mp-10734/POSCAR
+++ /dev/null
@@ -1,17 +0,0 @@
-Ti4 O5
-1.0
-   3.7947103699999989    0.0000000000000000    1.6814911500000000
-   1.8973678999999990    4.6756273200000003    0.8407173300000000
-   0.0031512400000000    0.0000310000000000    5.1154953799999996
-Ti O
-4 5
-direct
-   0.6086985200000000    0.1747529700000000    0.6078479999999991 Ti
-   0.2165485200000000    0.3921520000000000    0.1747529700000000 Ti
-   0.7834514800000000    0.6078479999999991    0.8252470300000000 Ti
-   0.3913014800000000    0.8252470300000000    0.3921520000000000 Ti
-   0.9088711400000000    0.7803782200000000    0.4018774900000000 O
-   0.3107496300000000    0.5981225100000001    0.7803782200000000 O
-   0.6892503700000000    0.4018774900000000    0.2196217800000000 O
-   0.0911288600000000    0.2196217800000000    0.5981225100000001 O
-   0.5000000000000000    0.0000000000000000    0.0000000000000000 O
diff --git a/notebooks/test/mp-10734/XSpectra/004_O/dipole1/weight.txt b/notebooks/test/mp-10734/XSpectra/004_O/dipole1/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-10734/XSpectra/004_O/dipole1/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-10734/XSpectra/004_O/dipole1/xanes.in b/notebooks/test/mp-10734/XSpectra/004_O/dipole1/xanes.in
deleted file mode 100644
index 4f1fbebf..00000000
--- a/notebooks/test/mp-10734/XSpectra/004_O/dipole1/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 2
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 1
-    xepsilon(2) = 0
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 3 0 0 0
diff --git a/notebooks/test/mp-10734/XSpectra/004_O/dipole2/weight.txt b/notebooks/test/mp-10734/XSpectra/004_O/dipole2/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-10734/XSpectra/004_O/dipole2/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-10734/XSpectra/004_O/dipole2/xanes.in b/notebooks/test/mp-10734/XSpectra/004_O/dipole2/xanes.in
deleted file mode 100644
index 31930714..00000000
--- a/notebooks/test/mp-10734/XSpectra/004_O/dipole2/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 2
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 1
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 3 0 0 0
diff --git a/notebooks/test/mp-10734/XSpectra/004_O/dipole3/weight.txt b/notebooks/test/mp-10734/XSpectra/004_O/dipole3/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-10734/XSpectra/004_O/dipole3/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-10734/XSpectra/004_O/dipole3/xanes.in b/notebooks/test/mp-10734/XSpectra/004_O/dipole3/xanes.in
deleted file mode 100644
index 8d279603..00000000
--- a/notebooks/test/mp-10734/XSpectra/004_O/dipole3/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 2
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 0
-    xepsilon(3) = 1
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 3 0 0 0
diff --git a/notebooks/test/mp-10734/XSpectra/004_O/es.in b/notebooks/test/mp-10734/XSpectra/004_O/es.in
deleted file mode 100644
index ea5ac726..00000000
--- a/notebooks/test/mp-10734/XSpectra/004_O/es.in
+++ /dev/null
@@ -1,142 +0,0 @@
-&CONTROL
-  pseudo_dir = '../',
-  restart_mode = 'from_scratch',
-/
-&SYSTEM
-  degauss = 0.002,
-  ecutrho = 320,
-  ecutwfc = 40,
-  nspin = 1,
-  occupations = 'smearing',
-  smearing = 'gauss',
-  ibrav = 0,
-  nat = 108,
-  ntyp = 3,
-/
-&ELECTRONS
-  conv_thr = 1.08d-08,
-  mixing_beta = 0.4,
-/
-&IONS
-/
-&CELL
-/
-ATOMIC_SPECIES
-  O  15.9994 O.upf
-  O+  15.9994 O.fch.upf
-  Ti  47.8670 Ti.upf
-ATOMIC_POSITIONS crystal
-  Ti 0.202900 0.087376 0.303924
-  Ti 0.072183 0.196076 0.087376
-  Ti 0.261150 0.303924 0.412624
-  Ti 0.130434 0.412624 0.196076
-  Ti 0.202900 0.087376 0.803924
-  Ti 0.072183 0.196076 0.587376
-  Ti 0.261150 0.303924 0.912624
-  Ti 0.130434 0.412624 0.696076
-  Ti 0.202900 0.587376 0.303924
-  Ti 0.072183 0.696076 0.087376
-  Ti 0.261150 0.803924 0.412624
-  Ti 0.130434 0.912624 0.196076
-  Ti 0.202900 0.587376 0.803924
-  Ti 0.072183 0.696076 0.587376
-  Ti 0.261150 0.803924 0.912624
-  Ti 0.130434 0.912624 0.696076
-  Ti 0.536233 0.087376 0.303924
-  Ti 0.405516 0.196076 0.087376
-  Ti 0.594484 0.303924 0.412624
-  Ti 0.463767 0.412624 0.196076
-  Ti 0.536233 0.087376 0.803924
-  Ti 0.405516 0.196076 0.587376
-  Ti 0.594484 0.303924 0.912624
-  Ti 0.463767 0.412624 0.696076
-  Ti 0.536233 0.587376 0.303924
-  Ti 0.405516 0.696076 0.087376
-  Ti 0.594484 0.803924 0.412624
-  Ti 0.463767 0.912624 0.196076
-  Ti 0.536233 0.587376 0.803924
-  Ti 0.405516 0.696076 0.587376
-  Ti 0.594484 0.803924 0.912624
-  Ti 0.463767 0.912624 0.696076
-  Ti 0.869566 0.087376 0.303924
-  Ti 0.738850 0.196076 0.087376
-  Ti 0.927817 0.303924 0.412624
-  Ti 0.797100 0.412624 0.196076
-  Ti 0.869566 0.087376 0.803924
-  Ti 0.738850 0.196076 0.587376
-  Ti 0.927817 0.303924 0.912624
-  Ti 0.797100 0.412624 0.696076
-  Ti 0.869566 0.587376 0.303924
-  Ti 0.738850 0.696076 0.087376
-  Ti 0.927817 0.803924 0.412624
-  Ti 0.797100 0.912624 0.196076
-  Ti 0.869566 0.587376 0.803924
-  Ti 0.738850 0.696076 0.587376
-  Ti 0.927817 0.803924 0.912624
-  Ti 0.797100 0.912624 0.696076
-  O+ 0.302957 0.390189 0.200939
-  O 0.103583 0.299061 0.390189
-  O 0.229750 0.200939 0.109811
-  O 0.030376 0.109811 0.299061
-  O 0.166667 -0.000000 0.000000
-  O 0.302957 0.390189 0.700939
-  O 0.103583 0.299061 0.890189
-  O 0.229750 0.200939 0.609811
-  O 0.030376 0.109811 0.799061
-  O 0.166667 -0.000000 0.500000
-  O 0.302957 0.890189 0.200939
-  O 0.103583 0.799061 0.390189
-  O 0.229750 0.700939 0.109811
-  O 0.030376 0.609811 0.299061
-  O 0.166667 0.500000 0.000000
-  O 0.302957 0.890189 0.700939
-  O 0.103583 0.799061 0.890189
-  O 0.229750 0.700939 0.609811
-  O 0.030376 0.609811 0.799061
-  O 0.166667 0.500000 0.500000
-  O 0.636290 0.390189 0.200939
-  O 0.436917 0.299061 0.390189
-  O 0.563083 0.200939 0.109811
-  O 0.363710 0.109811 0.299061
-  O 0.500000 -0.000000 -0.000000
-  O 0.636290 0.390189 0.700939
-  O 0.436917 0.299061 0.890189
-  O 0.563083 0.200939 0.609811
-  O 0.363710 0.109811 0.799061
-  O 0.500000 -0.000000 0.500000
-  O 0.636290 0.890189 0.200939
-  O 0.436917 0.799061 0.390189
-  O 0.563083 0.700939 0.109811
-  O 0.363710 0.609811 0.299061
-  O 0.500000 0.500000 0.000000
-  O 0.636290 0.890189 0.700939
-  O 0.436917 0.799061 0.890189
-  O 0.563083 0.700939 0.609811
-  O 0.363710 0.609811 0.799061
-  O 0.500000 0.500000 0.500000
-  O 0.969624 0.390189 0.200939
-  O 0.770250 0.299061 0.390189
-  O 0.896417 0.200939 0.109811
-  O 0.697043 0.109811 0.299061
-  O 0.833333 -0.000000 0.000000
-  O 0.969624 0.390189 0.700939
-  O 0.770250 0.299061 0.890189
-  O 0.896417 0.200939 0.609811
-  O 0.697043 0.109811 0.799061
-  O 0.833333 0.000000 0.500000
-  O 0.969624 0.890189 0.200939
-  O 0.770250 0.799061 0.390189
-  O 0.896417 0.700939 0.109811
-  O 0.697043 0.609811 0.299061
-  O 0.833333 0.500000 0.000000
-  O 0.969624 0.890189 0.700939
-  O 0.770250 0.799061 0.890189
-  O 0.896417 0.700939 0.609811
-  O 0.697043 0.609811 0.799061
-  O 0.833333 0.500000 0.500000
-K_POINTS automatic
-  1 1 1 0 0 0
-CELL_PARAMETERS angstrom
-  11.384131 0.000000 5.044473
-  3.794736 9.351255 1.681435
-  0.006302 0.000062 10.230991
\ No newline at end of file
diff --git a/notebooks/test/mp-10734/XSpectra/008_O/dipole1/weight.txt b/notebooks/test/mp-10734/XSpectra/008_O/dipole1/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-10734/XSpectra/008_O/dipole1/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-10734/XSpectra/008_O/dipole1/xanes.in b/notebooks/test/mp-10734/XSpectra/008_O/dipole1/xanes.in
deleted file mode 100644
index 4f1fbebf..00000000
--- a/notebooks/test/mp-10734/XSpectra/008_O/dipole1/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 2
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 1
-    xepsilon(2) = 0
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 3 0 0 0
diff --git a/notebooks/test/mp-10734/XSpectra/008_O/dipole2/weight.txt b/notebooks/test/mp-10734/XSpectra/008_O/dipole2/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-10734/XSpectra/008_O/dipole2/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-10734/XSpectra/008_O/dipole2/xanes.in b/notebooks/test/mp-10734/XSpectra/008_O/dipole2/xanes.in
deleted file mode 100644
index 31930714..00000000
--- a/notebooks/test/mp-10734/XSpectra/008_O/dipole2/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 2
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 1
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 3 0 0 0
diff --git a/notebooks/test/mp-10734/XSpectra/008_O/dipole3/weight.txt b/notebooks/test/mp-10734/XSpectra/008_O/dipole3/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-10734/XSpectra/008_O/dipole3/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-10734/XSpectra/008_O/dipole3/xanes.in b/notebooks/test/mp-10734/XSpectra/008_O/dipole3/xanes.in
deleted file mode 100644
index 8d279603..00000000
--- a/notebooks/test/mp-10734/XSpectra/008_O/dipole3/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 2
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 0
-    xepsilon(3) = 1
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 3 0 0 0
diff --git a/notebooks/test/mp-10734/XSpectra/008_O/es.in b/notebooks/test/mp-10734/XSpectra/008_O/es.in
deleted file mode 100644
index d1c82385..00000000
--- a/notebooks/test/mp-10734/XSpectra/008_O/es.in
+++ /dev/null
@@ -1,142 +0,0 @@
-&CONTROL
-  pseudo_dir = '../',
-  restart_mode = 'from_scratch',
-/
-&SYSTEM
-  degauss = 0.002,
-  ecutrho = 320,
-  ecutwfc = 40,
-  nspin = 1,
-  occupations = 'smearing',
-  smearing = 'gauss',
-  ibrav = 0,
-  nat = 108,
-  ntyp = 3,
-/
-&ELECTRONS
-  conv_thr = 1.08d-08,
-  mixing_beta = 0.4,
-/
-&IONS
-/
-&CELL
-/
-ATOMIC_SPECIES
-  O  15.9994 O.upf
-  O+  15.9994 O.fch.upf
-  Ti  47.8670 Ti.upf
-ATOMIC_POSITIONS crystal
-  Ti 0.202900 0.087376 0.303924
-  Ti 0.072183 0.196076 0.087376
-  Ti 0.261150 0.303924 0.412624
-  Ti 0.130434 0.412624 0.196076
-  Ti 0.202900 0.087376 0.803924
-  Ti 0.072183 0.196076 0.587376
-  Ti 0.261150 0.303924 0.912624
-  Ti 0.130434 0.412624 0.696076
-  Ti 0.202900 0.587376 0.303924
-  Ti 0.072183 0.696076 0.087376
-  Ti 0.261150 0.803924 0.412624
-  Ti 0.130434 0.912624 0.196076
-  Ti 0.202900 0.587376 0.803924
-  Ti 0.072183 0.696076 0.587376
-  Ti 0.261150 0.803924 0.912624
-  Ti 0.130434 0.912624 0.696076
-  Ti 0.536233 0.087376 0.303924
-  Ti 0.405516 0.196076 0.087376
-  Ti 0.594484 0.303924 0.412624
-  Ti 0.463767 0.412624 0.196076
-  Ti 0.536233 0.087376 0.803924
-  Ti 0.405516 0.196076 0.587376
-  Ti 0.594484 0.303924 0.912624
-  Ti 0.463767 0.412624 0.696076
-  Ti 0.536233 0.587376 0.303924
-  Ti 0.405516 0.696076 0.087376
-  Ti 0.594484 0.803924 0.412624
-  Ti 0.463767 0.912624 0.196076
-  Ti 0.536233 0.587376 0.803924
-  Ti 0.405516 0.696076 0.587376
-  Ti 0.594484 0.803924 0.912624
-  Ti 0.463767 0.912624 0.696076
-  Ti 0.869566 0.087376 0.303924
-  Ti 0.738850 0.196076 0.087376
-  Ti 0.927817 0.303924 0.412624
-  Ti 0.797100 0.412624 0.196076
-  Ti 0.869566 0.087376 0.803924
-  Ti 0.738850 0.196076 0.587376
-  Ti 0.927817 0.303924 0.912624
-  Ti 0.797100 0.412624 0.696076
-  Ti 0.869566 0.587376 0.303924
-  Ti 0.738850 0.696076 0.087376
-  Ti 0.927817 0.803924 0.412624
-  Ti 0.797100 0.912624 0.196076
-  Ti 0.869566 0.587376 0.803924
-  Ti 0.738850 0.696076 0.587376
-  Ti 0.927817 0.803924 0.912624
-  Ti 0.797100 0.912624 0.696076
-  O 0.302957 0.390189 0.200939
-  O 0.103583 0.299061 0.390189
-  O 0.229750 0.200939 0.109811
-  O 0.030376 0.109811 0.299061
-  O+ 0.166667 -0.000000 0.000000
-  O 0.302957 0.390189 0.700939
-  O 0.103583 0.299061 0.890189
-  O 0.229750 0.200939 0.609811
-  O 0.030376 0.109811 0.799061
-  O 0.166667 -0.000000 0.500000
-  O 0.302957 0.890189 0.200939
-  O 0.103583 0.799061 0.390189
-  O 0.229750 0.700939 0.109811
-  O 0.030376 0.609811 0.299061
-  O 0.166667 0.500000 0.000000
-  O 0.302957 0.890189 0.700939
-  O 0.103583 0.799061 0.890189
-  O 0.229750 0.700939 0.609811
-  O 0.030376 0.609811 0.799061
-  O 0.166667 0.500000 0.500000
-  O 0.636290 0.390189 0.200939
-  O 0.436917 0.299061 0.390189
-  O 0.563083 0.200939 0.109811
-  O 0.363710 0.109811 0.299061
-  O 0.500000 -0.000000 -0.000000
-  O 0.636290 0.390189 0.700939
-  O 0.436917 0.299061 0.890189
-  O 0.563083 0.200939 0.609811
-  O 0.363710 0.109811 0.799061
-  O 0.500000 -0.000000 0.500000
-  O 0.636290 0.890189 0.200939
-  O 0.436917 0.799061 0.390189
-  O 0.563083 0.700939 0.109811
-  O 0.363710 0.609811 0.299061
-  O 0.500000 0.500000 0.000000
-  O 0.636290 0.890189 0.700939
-  O 0.436917 0.799061 0.890189
-  O 0.563083 0.700939 0.609811
-  O 0.363710 0.609811 0.799061
-  O 0.500000 0.500000 0.500000
-  O 0.969624 0.390189 0.200939
-  O 0.770250 0.299061 0.390189
-  O 0.896417 0.200939 0.109811
-  O 0.697043 0.109811 0.299061
-  O 0.833333 -0.000000 0.000000
-  O 0.969624 0.390189 0.700939
-  O 0.770250 0.299061 0.890189
-  O 0.896417 0.200939 0.609811
-  O 0.697043 0.109811 0.799061
-  O 0.833333 0.000000 0.500000
-  O 0.969624 0.890189 0.200939
-  O 0.770250 0.799061 0.390189
-  O 0.896417 0.700939 0.109811
-  O 0.697043 0.609811 0.299061
-  O 0.833333 0.500000 0.000000
-  O 0.969624 0.890189 0.700939
-  O 0.770250 0.799061 0.890189
-  O 0.896417 0.700939 0.609811
-  O 0.697043 0.609811 0.799061
-  O 0.833333 0.500000 0.500000
-K_POINTS automatic
-  1 1 1 0 0 0
-CELL_PARAMETERS angstrom
-  11.384131 0.000000 5.044473
-  3.794736 9.351255 1.681435
-  0.006302 0.000062 10.230991
\ No newline at end of file
diff --git a/notebooks/test/mp-10734/XSpectra/GS/gs.in b/notebooks/test/mp-10734/XSpectra/GS/gs.in
deleted file mode 100644
index 6a108e32..00000000
--- a/notebooks/test/mp-10734/XSpectra/GS/gs.in
+++ /dev/null
@@ -1,141 +0,0 @@
-&CONTROL
-  pseudo_dir = '../',
-  restart_mode = 'from_scratch',
-/
-&SYSTEM
-  degauss = 0.002,
-  ecutrho = 320,
-  ecutwfc = 40,
-  nspin = 1,
-  occupations = 'smearing',
-  smearing = 'gauss',
-  ibrav = 0,
-  nat = 108,
-  ntyp = 2,
-/
-&ELECTRONS
-  conv_thr = 1.08d-08,
-  mixing_beta = 0.4,
-/
-&IONS
-/
-&CELL
-/
-ATOMIC_SPECIES
-  O  15.9994 O.upf
-  Ti  47.8670 Ti.upf
-ATOMIC_POSITIONS crystal
-  Ti 0.202900 0.087376 0.303924
-  Ti 0.072183 0.196076 0.087376
-  Ti 0.261150 0.303924 0.412624
-  Ti 0.130434 0.412624 0.196076
-  Ti 0.202900 0.087376 0.803924
-  Ti 0.072183 0.196076 0.587376
-  Ti 0.261150 0.303924 0.912624
-  Ti 0.130434 0.412624 0.696076
-  Ti 0.202900 0.587376 0.303924
-  Ti 0.072183 0.696076 0.087376
-  Ti 0.261150 0.803924 0.412624
-  Ti 0.130434 0.912624 0.196076
-  Ti 0.202900 0.587376 0.803924
-  Ti 0.072183 0.696076 0.587376
-  Ti 0.261150 0.803924 0.912624
-  Ti 0.130434 0.912624 0.696076
-  Ti 0.536233 0.087376 0.303924
-  Ti 0.405516 0.196076 0.087376
-  Ti 0.594484 0.303924 0.412624
-  Ti 0.463767 0.412624 0.196076
-  Ti 0.536233 0.087376 0.803924
-  Ti 0.405516 0.196076 0.587376
-  Ti 0.594484 0.303924 0.912624
-  Ti 0.463767 0.412624 0.696076
-  Ti 0.536233 0.587376 0.303924
-  Ti 0.405516 0.696076 0.087376
-  Ti 0.594484 0.803924 0.412624
-  Ti 0.463767 0.912624 0.196076
-  Ti 0.536233 0.587376 0.803924
-  Ti 0.405516 0.696076 0.587376
-  Ti 0.594484 0.803924 0.912624
-  Ti 0.463767 0.912624 0.696076
-  Ti 0.869566 0.087376 0.303924
-  Ti 0.738850 0.196076 0.087376
-  Ti 0.927817 0.303924 0.412624
-  Ti 0.797100 0.412624 0.196076
-  Ti 0.869566 0.087376 0.803924
-  Ti 0.738850 0.196076 0.587376
-  Ti 0.927817 0.303924 0.912624
-  Ti 0.797100 0.412624 0.696076
-  Ti 0.869566 0.587376 0.303924
-  Ti 0.738850 0.696076 0.087376
-  Ti 0.927817 0.803924 0.412624
-  Ti 0.797100 0.912624 0.196076
-  Ti 0.869566 0.587376 0.803924
-  Ti 0.738850 0.696076 0.587376
-  Ti 0.927817 0.803924 0.912624
-  Ti 0.797100 0.912624 0.696076
-  O 0.302957 0.390189 0.200939
-  O 0.103583 0.299061 0.390189
-  O 0.229750 0.200939 0.109811
-  O 0.030376 0.109811 0.299061
-  O 0.166667 -0.000000 0.000000
-  O 0.302957 0.390189 0.700939
-  O 0.103583 0.299061 0.890189
-  O 0.229750 0.200939 0.609811
-  O 0.030376 0.109811 0.799061
-  O 0.166667 -0.000000 0.500000
-  O 0.302957 0.890189 0.200939
-  O 0.103583 0.799061 0.390189
-  O 0.229750 0.700939 0.109811
-  O 0.030376 0.609811 0.299061
-  O 0.166667 0.500000 0.000000
-  O 0.302957 0.890189 0.700939
-  O 0.103583 0.799061 0.890189
-  O 0.229750 0.700939 0.609811
-  O 0.030376 0.609811 0.799061
-  O 0.166667 0.500000 0.500000
-  O 0.636290 0.390189 0.200939
-  O 0.436917 0.299061 0.390189
-  O 0.563083 0.200939 0.109811
-  O 0.363710 0.109811 0.299061
-  O 0.500000 -0.000000 -0.000000
-  O 0.636290 0.390189 0.700939
-  O 0.436917 0.299061 0.890189
-  O 0.563083 0.200939 0.609811
-  O 0.363710 0.109811 0.799061
-  O 0.500000 -0.000000 0.500000
-  O 0.636290 0.890189 0.200939
-  O 0.436917 0.799061 0.390189
-  O 0.563083 0.700939 0.109811
-  O 0.363710 0.609811 0.299061
-  O 0.500000 0.500000 0.000000
-  O 0.636290 0.890189 0.700939
-  O 0.436917 0.799061 0.890189
-  O 0.563083 0.700939 0.609811
-  O 0.363710 0.609811 0.799061
-  O 0.500000 0.500000 0.500000
-  O 0.969624 0.390189 0.200939
-  O 0.770250 0.299061 0.390189
-  O 0.896417 0.200939 0.109811
-  O 0.697043 0.109811 0.299061
-  O 0.833333 -0.000000 0.000000
-  O 0.969624 0.390189 0.700939
-  O 0.770250 0.299061 0.890189
-  O 0.896417 0.200939 0.609811
-  O 0.697043 0.109811 0.799061
-  O 0.833333 0.000000 0.500000
-  O 0.969624 0.890189 0.200939
-  O 0.770250 0.799061 0.390189
-  O 0.896417 0.700939 0.109811
-  O 0.697043 0.609811 0.299061
-  O 0.833333 0.500000 0.000000
-  O 0.969624 0.890189 0.700939
-  O 0.770250 0.799061 0.890189
-  O 0.896417 0.700939 0.609811
-  O 0.697043 0.609811 0.799061
-  O 0.833333 0.500000 0.500000
-K_POINTS automatic
-  1 1 1 0 0 0
-CELL_PARAMETERS angstrom
-  11.384131 0.000000 5.044473
-  3.794736 9.351255 1.681435
-  0.006302 0.000062 10.230991
\ No newline at end of file
diff --git a/notebooks/test/mp-10734/multiplicity.json b/notebooks/test/mp-10734/multiplicity.json
deleted file mode 100644
index 411552a5..00000000
--- a/notebooks/test/mp-10734/multiplicity.json
+++ /dev/null
@@ -1,5 +0,0 @@
-{
-    "0": 4,
-    "4": 4,
-    "8": 1
-}
\ No newline at end of file
diff --git a/notebooks/test/mp-1215/FDMNES/Ti/Ti_in.txt b/notebooks/test/mp-1215/FDMNES/Ti/Ti_in.txt
deleted file mode 100644
index 18baa055..00000000
--- a/notebooks/test/mp-1215/FDMNES/Ti/Ti_in.txt
+++ /dev/null
@@ -1,38 +0,0 @@
-Filout
-  Ti
-
-Range
-  -5. 0.2 60.
-
-Radius
-  5.0
-
-Energpho
-
-Memory_save
-
-Quadrupole
-
-Spinorbit
-
-SCF
-
-Full_atom
-
-Perdew
-
-Crystal 
-2.9541 2.9541 4.8223 90.0 90.0 120.0
-  22 0.3333 0.6667 0.7301
-  22 0.6667 0.3333 0.2699
-  8 0.0000 -0.0000 0.0000
-
-Z_Absorber
-  22
-
-Edge 
-  K
-
-Convolution 
-
-End
\ No newline at end of file
diff --git a/notebooks/test/mp-1215/FEFF-XANES/000_Ti/ATOMS b/notebooks/test/mp-1215/FEFF-XANES/000_Ti/ATOMS
deleted file mode 100644
index 2d0d6c64..00000000
--- a/notebooks/test/mp-1215/FEFF-XANES/000_Ti/ATOMS
+++ /dev/null
@@ -1,345 +0,0 @@
-ATOMS
-   *       x          y         z    ipot  Atom      Distance    Number
-************  ********-  ********  ******  ******  **********  ********
- 0             0          0             0  Ti         0               0
--1.47704       0.852769   1.30177       1  O          2.14557       130
- 8.10373e-07  -1.70554    1.30177       1  O          2.14557       219
- 1.47704       0.852769   1.30177       1  O          2.14557       331
- 3.62075e-06   1.70554   -2.21879       2  Ti         2.79855       279
--1.47704      -0.852771  -2.21879       2  Ti         2.79855         2
- 1.47704      -0.852771  -2.21879       2  Ti         2.79856       179
--1.47704       2.55831    0             2  Ti         2.95408       132
- 1.47704      -2.55831    0             2  Ti         2.95408       226
--2.95408       0          0             2  Ti         2.95408       148
- 2.95408       0          0             2  Ti         2.95408       336
- 1.47704       2.55831    0             2  Ti         2.95408       334
--1.47704      -2.55831    0             2  Ti         2.95408        42
- 3.62075e-06   1.70554    2.60354       2  Ti         3.11244       338
--1.47704      -0.852771   2.60354       2  Ti         3.11244        38
- 1.47704      -0.852771   2.60354       2  Ti         3.11245       220
- 2.81037e-06   3.41108    1.30177       1  O          3.65103       325
--2.95408      -1.70554    1.30177       1  O          3.65104        37
- 2.95408      -1.70554    1.30177       1  O          3.65104       206
--1.47704       0.852769  -3.52057       1  O          3.91194        92
- 8.10373e-07  -1.70554   -3.52057       1  O          3.91194       178
- 1.47704       0.852769  -3.52057       1  O          3.91194       273
--2.95408       1.70554   -2.21879       2  Ti         4.06921       101
- 1.62075e-06  -3.41108   -2.21879       2  Ti         4.06921       190
- 2.95408       1.70554   -2.21879       2  Ti         4.06922       274
--2.95408       1.70554    2.60354       2  Ti         4.29114       144
- 1.62075e-06  -3.41108    2.60354       2  Ti         4.29114       234
- 2.95408       1.70554    2.60354       2  Ti         4.29114       332
--2.95408       3.41108    1.30177       1  O          4.69645       125
--4.43112       0.852769   1.30177       1  O          4.69645       143
- 1.47704      -4.26385    1.30177       1  O          4.69645       223
--1.47704      -4.26385    1.30177       1  O          4.69645        40
- 2.95408       3.41108    1.30177       1  O          4.69645       310
- 4.43112       0.852769   1.30177       1  O          4.69645       316
- 0             0         -4.82234       2  Ti         4.82234       281
- 0             0          4.82234       2  Ti         4.82234       340
- 2.81037e-06   3.41108   -3.52057       1  O          4.90202       268
--2.95408      -1.70554   -3.52057       1  O          4.90202         1
- 2.95408      -1.70554   -3.52057       1  O          4.90202       167
--1.47704       4.26385   -2.21879       2  Ti         5.02842        88
--4.43112      -0.852771  -2.21879       2  Ti         5.02843        11
- 1.47704       4.26385   -2.21879       2  Ti         5.02843       269
--2.95408      -3.41108   -2.21879       2  Ti         5.02843        14
- 2.95408      -3.41108   -2.21879       2  Ti         5.02843       183
- 4.43112      -0.852771  -2.21879       2  Ti         5.02843       168
--4.43112       2.55831    0             2  Ti         5.11661       146
- 4.43112      -2.55831    0             2  Ti         5.11661       212
- 2e-06         5.11662    0             2  Ti         5.11662       328
--2e-06        -5.11662    0             2  Ti         5.11662        46
--4.43112      -2.55831    0             2  Ti         5.11662        56
- 4.43112       2.55831    0             2  Ti         5.11662       319
--1.47704       4.26385    2.60354       2  Ti         5.20965       126
--4.43112      -0.852771   2.60354       2  Ti         5.20965        50
- 1.47704       4.26385    2.60354       2  Ti         5.20965       326
--2.95408      -3.41108    2.60354       2  Ti         5.20965        54
- 2.95408      -3.41108    2.60354       2  Ti         5.20965       224
- 4.43112      -0.852771   2.60354       2  Ti         5.20965       207
--1.47704       2.55831   -4.82234       2  Ti         5.65522        94
- 1.47704      -2.55831   -4.82234       2  Ti         5.65522       186
--1.47704       2.55831    4.82234       2  Ti         5.65522       131
- 1.47704      -2.55831    4.82234       2  Ti         5.65522       225
--2.95408       0         -4.82234       2  Ti         5.65522       105
- 2.95408       0         -4.82234       2  Ti         5.65522       278
--2.95408       0          4.82234       2  Ti         5.65522       147
- 2.95408       0          4.82234       2  Ti         5.65522       335
--1.47704      -2.55831   -4.82234       2  Ti         5.65522         7
- 1.47704       2.55831   -4.82234       2  Ti         5.65522       277
--1.47704      -2.55831    4.82234       2  Ti         5.65522        41
- 1.47704       2.55831    4.82234       2  Ti         5.65522       333
--2.95408       3.41108   -3.52057       1  O          5.72332        87
--4.43112       0.852769  -3.52057       1  O          5.72332       100
- 1.47704      -4.26385   -3.52057       1  O          5.72332       182
--1.47704      -4.26385   -3.52057       1  O          5.72332         5
- 2.95408       3.41108   -3.52057       1  O          5.72332       255
- 4.43112       0.852769  -3.52057       1  O          5.72332       260
--2.95408       5.11662    0             2  Ti         5.90816       128
- 2.95408      -5.11662    0             2  Ti         5.90816       231
--5.90816       0          0             2  Ti         5.90816       158
- 5.90816       0          0             2  Ti         5.90816       321
--2.95408      -5.11662    0             2  Ti         5.90816        62
- 2.95408       5.11662    0             2  Ti         5.90816       313
--1.47704       5.96938    1.30177       1  O          6.28568       116
--5.90816      -1.70554    1.30177       1  O          6.28568        49
- 1.47704       5.96938    1.30177       1  O          6.28568       304
- 4.43112      -4.26385    1.30177       1  O          6.28568       209
--4.43112      -4.26385    1.30177       1  O          6.28568        53
- 5.90816      -1.70554    1.30177       1  O          6.28568       198
--1.47704       0.852769   6.12411       1  O          6.35717       129
- 8.10373e-07  -1.70554    6.12411       1  O          6.35717       217
- 1.47704       0.852769   6.12411       1  O          6.35717       329
--4.43111       4.26385   -2.21879       2  Ti         6.53745        97
--5.90816       1.70554   -2.21879       2  Ti         6.53745       108
--1.47704      -5.96939   -2.21879       2  Ti         6.53745        18
- 1.47704      -5.96939   -2.21879       2  Ti         6.53745       192
- 4.43112       4.26385   -2.21879       2  Ti         6.53745       256
- 5.90816       1.70554   -2.21879       2  Ti         6.53745       261
--4.43111       4.26385    2.60354       2  Ti         6.67784       138
--5.90816       1.70554    2.60354       2  Ti         6.67784       154
--1.47704      -5.96939    2.60354       2  Ti         6.67785        60
- 1.47704      -5.96939    2.60354       2  Ti         6.67785       236
- 4.43112       4.26385    2.60354       2  Ti         6.67785       311
- 5.90816       1.70554    2.60354       2  Ti         6.67785       317
--5.90816       3.41108    1.30177       1  O          6.94524       137
--1.18963e-06  -6.82216    1.30177       1  O          6.94524        44
- 5.90816       3.41108    1.30177       1  O          6.94525       291
- 2.81037e-06   3.41108    6.12411       1  O          7.01001       323
--2.95408      -1.70554    6.12411       1  O          7.01001        35
- 2.95408      -1.70554    6.12411       1  O          7.01001       204
--4.43112       2.55831   -4.82234       2  Ti         7.03098       104
--4.43112       2.55831    4.82234       2  Ti         7.03098       145
- 4.43112      -2.55831   -4.82234       2  Ti         7.03098       174
- 4.43112      -2.55831    4.82234       2  Ti         7.03098       211
- 2e-06         5.11662   -4.82234       2  Ti         7.03098       272
--2e-06        -5.11662   -4.82234       2  Ti         7.03098         9
--2e-06        -5.11662    4.82234       2  Ti         7.03098        45
- 2e-06         5.11662    4.82234       2  Ti         7.03098       327
--4.43112      -2.55831   -4.82234       2  Ti         7.03098        16
--4.43112      -2.55831    4.82234       2  Ti         7.03098        55
- 4.43112       2.55831   -4.82234       2  Ti         7.03098       264
- 4.43112       2.55831    4.82234       2  Ti         7.03098       318
--1.47704       5.96938   -3.52057       1  O          7.08587        83
--5.90816      -1.70554   -3.52057       1  O          7.08587        10
- 1.47704       5.96938   -3.52057       1  O          7.08587       252
- 4.43112      -4.26385   -3.52057       1  O          7.08587       171
--4.43112      -4.26385   -3.52057       1  O          7.08587        13
- 5.90816      -1.70554   -3.52057       1  O          7.08587       162
- 5.62075e-06   6.82215   -2.21879       2  Ti         7.1739        266
--5.90816      -3.41108   -2.21879       2  Ti         7.1739         26
- 5.90816      -3.41108   -2.21879       2  Ti         7.1739        172
- 3.62075e-06   1.70554   -7.04113       2  Ti         7.24475       280
--1.47704      -0.852771  -7.04113       2  Ti         7.24475         4
- 1.47704      -0.852771  -7.04113       2  Ti         7.24475       181
- 5.62075e-06   6.82215    2.60354       2  Ti         7.30207       322
--5.90816      -3.41108    2.60354       2  Ti         7.30207        70
- 5.90816      -3.41108    2.60354       2  Ti         7.30207       210
--4.43112       5.96938    1.30177       1  O          7.54738       120
--7.3852        0.852769   1.30177       1  O          7.54738       153
- 2.95408      -6.82216    1.30177       1  O          7.54738       228
- 7.3852        0.852769   1.30177       1  O          7.54738       296
--2.95408      -6.82216    1.30177       1  O          7.54738        59
- 4.43112       5.96938    1.30177       1  O          7.54738       287
--2.95408       3.41108    6.12411       1  O          7.60702       123
--4.43112       0.852769   6.12411       1  O          7.60702       141
- 1.47704      -4.26385    6.12411       1  O          7.60702       221
--1.47704      -4.26385    6.12411       1  O          7.60702        39
- 2.95408       3.41108    6.12411       1  O          7.60702       308
- 4.43112       0.852769   6.12411       1  O          7.60702       314
- 3.62075e-06   1.70554    7.42588       2  Ti         7.61923       337
--1.47704      -0.852771   7.42588       2  Ti         7.61923        36
- 1.47704      -0.852771   7.42588       2  Ti         7.61923       218
--2.95408       5.11662   -4.82234       2  Ti         7.62635        91
--2.95408       5.11662    4.82234       2  Ti         7.62635       127
- 2.95408      -5.11662   -4.82234       2  Ti         7.62635       189
- 2.95408      -5.11662    4.82234       2  Ti         7.62635       230
--5.90816       0         -4.82234       2  Ti         7.62636       111
--5.90816       0          4.82234       2  Ti         7.62636       157
- 5.90816       0         -4.82234       2  Ti         7.62636       265
- 5.90816       0          4.82234       2  Ti         7.62636       320
--2.95408      -5.11662   -4.82234       2  Ti         7.62636        20
--2.95408      -5.11662    4.82234       2  Ti         7.62636        61
- 2.95408       5.11662   -4.82234       2  Ti         7.62636       259
- 2.95408       5.11662    4.82234       2  Ti         7.62636       312
--5.90816       3.41108   -3.52057       1  O          7.67699        96
--1.18963e-06  -6.82216   -3.52057       1  O          7.67699         8
- 5.90816       3.41108   -3.52057       1  O          7.67699       244
--2.95407       6.82215   -2.21879       2  Ti         7.75831        86
--7.3852       -0.852771  -2.21879       2  Ti         7.75831        24
- 2.95409       6.82215   -2.21879       2  Ti         7.75831       253
--4.43112      -5.96939   -2.21879       2  Ti         7.75831        30
- 4.43112      -5.96939   -2.21879       2  Ti         7.75832       188
- 7.3852       -0.852771  -2.21879       2  Ti         7.75832       163
--5.90816       5.11662    0             2  Ti         7.81576       140
- 5.90816      -5.11662    0             2  Ti         7.81576       216
--7.3852        2.55831    0             2  Ti         7.81576       156
- 7.3852       -2.55831    0             2  Ti         7.81576       203
--1.47704       7.67492    0             2  Ti         7.81576       118
- 1.47704      -7.67492    0             2  Ti         7.81576       240
--7.3852       -2.55831    0             2  Ti         7.81576        72
- 7.3852        2.55831    0             2  Ti         7.81576       299
- 1.47704       7.67492    0             2  Ti         7.81576       307
--1.47704      -7.67492    0             2  Ti         7.81576        66
--5.90816      -5.11662    0             2  Ti         7.81576        76
- 5.90816       5.11662    0             2  Ti         7.81576       294
--2.95408       1.70554   -7.04113       2  Ti         7.82387       103
- 1.62075e-06  -3.41108   -7.04113       2  Ti         7.82387       191
- 2.95408       1.70554   -7.04113       2  Ti         7.82387       276
--2.95407       6.82215    2.60354       2  Ti         7.87698       121
--7.3852       -0.852771   2.60354       2  Ti         7.87698        68
- 2.95409       6.82215    2.60354       2  Ti         7.87698       305
--4.43112      -5.96939    2.60354       2  Ti         7.87698        74
- 4.43112      -5.96939    2.60354       2  Ti         7.87698       229
- 7.3852       -0.852771   2.60354       2  Ti         7.87698       199
--2.95408       1.70554    7.42588       2  Ti         8.17185       142
- 1.62075e-06  -3.41108    7.42588       2  Ti         8.17185       233
- 2.95408       1.70554    7.42588       2  Ti         8.17185       330
--4.43112       5.96938   -3.52057       1  O          8.22574        85
--7.3852        0.852769  -3.52057       1  O          8.22574       107
- 2.95408      -6.82216   -3.52057       1  O          8.22574       187
- 7.3852        0.852769  -3.52057       1  O          8.22574       247
--2.95408      -6.82216   -3.52057       1  O          8.22574        17
- 4.43112       5.96938   -3.52057       1  O          8.22574       242
--1.47704       4.26385   -7.04113       2  Ti         8.36299        90
--4.43112      -0.852771  -7.04113       2  Ti         8.36299        12
- 1.47704       4.26385   -7.04113       2  Ti         8.36299       271
--2.95408      -3.41108   -7.04113       2  Ti         8.36299        15
- 2.95408      -3.41108   -7.04113       2  Ti         8.36299       185
- 4.43112      -0.852771  -7.04113       2  Ti         8.36299       170
--1.47704       0.852769  -8.34291       1  O          8.51545        93
- 8.10373e-07  -1.70554   -8.34291       1  O          8.51545       180
- 1.47704       0.852769  -8.34291       1  O          8.51545       275
- 4.81037e-06   8.52769    1.30177       1  O          8.62648       301
- 7.3852       -4.26385    1.30177       1  O          8.62648       200
--7.3852       -4.26385    1.30177       1  O          8.62648        69
--1.47704       5.96938    6.12411       1  O          8.67871       115
--5.90816      -1.70554    6.12411       1  O          8.67871        47
- 1.47704       5.96938    6.12411       1  O          8.67871       303
- 4.43112      -4.26385    6.12411       1  O          8.67871       208
--4.43112      -4.26385    6.12411       1  O          8.67871        51
- 5.90816      -1.70554    6.12411       1  O          8.67871       197
--1.47704       4.26385    7.42588       2  Ti         8.6894        124
--4.43112      -0.852771   7.42588       2  Ti         8.6894         48
- 1.47704       4.26385    7.42588       2  Ti         8.68941       324
--2.95408      -3.41108    7.42588       2  Ti         8.68941        52
- 2.95408      -3.41108    7.42588       2  Ti         8.68941       222
- 4.43112      -0.852771   7.42588       2  Ti         8.68941       205
--7.38519       4.26385   -2.21879       2  Ti         8.81161       106
--3.79255e-07  -8.5277    -2.21879       2  Ti         8.81162        21
- 7.3852        4.26385   -2.21879       2  Ti         8.81162       245
--4.43112       7.67492    0             2  Ti         8.86224       122
- 4.43112      -7.67492    0             2  Ti         8.86224       232
--8.86224       0          0             2  Ti         8.86224       160
- 8.86224       0          0             2  Ti         8.86224       300
--4.43112      -7.67492    0             2  Ti         8.86224        78
- 4.43112       7.67492    0             2  Ti         8.86224       289
--7.38519       4.26385    2.60354       2  Ti         8.91627       150
--3.79255e-07  -8.5277     2.60354       2  Ti         8.91628        64
- 7.3852        4.26385    2.60354       2  Ti         8.91628       292
- 2.81037e-06   3.41108   -8.34291       1  O          9.0133        270
--2.95408      -1.70554   -8.34291       1  O          9.0133          3
- 2.95408      -1.70554   -8.34291       1  O          9.0133        169
--2.95407       8.52769    1.30177       1  O          9.11826       113
--8.86224      -1.70554    1.30177       1  O          9.11826        67
- 5.90816      -6.82216    1.30177       1  O          9.11826       213
- 8.86224      -1.70554    1.30177       1  O          9.11827       196
- 2.95408       8.52769    1.30177       1  O          9.11827       285
--5.90816      -6.82216    1.30177       1  O          9.11827        73
--5.90816       3.41108    6.12411       1  O          9.16769       135
--1.18963e-06  -6.82216    6.12411       1  O          9.16769        43
- 5.90816       3.41108    6.12411       1  O          9.16769       290
--5.90816       5.11662   -4.82234       2  Ti         9.18374        99
--5.90816       5.11662    4.82234       2  Ti         9.18374       139
- 5.90816      -5.11662   -4.82234       2  Ti         9.18374       177
- 5.90816      -5.11662    4.82234       2  Ti         9.18374       215
--7.3852        2.55831   -4.82234       2  Ti         9.18374       110
--7.3852        2.55831    4.82234       2  Ti         9.18374       155
- 7.3852       -2.55831   -4.82234       2  Ti         9.18374       166
- 7.3852       -2.55831    4.82234       2  Ti         9.18374       202
--1.47704       7.67492   -4.82234       2  Ti         9.18374        84
--1.47704       7.67492    4.82234       2  Ti         9.18374       117
- 1.47704      -7.67492   -4.82234       2  Ti         9.18374       195
- 1.47704      -7.67492    4.82234       2  Ti         9.18374       239
--7.3852       -2.55831   -4.82234       2  Ti         9.18374        28
--7.3852       -2.55831    4.82234       2  Ti         9.18374        71
- 7.3852        2.55831   -4.82234       2  Ti         9.18374       249
- 7.3852        2.55831    4.82234       2  Ti         9.18374       298
- 1.47704       7.67492   -4.82234       2  Ti         9.18374       254
- 1.47704       7.67492    4.82234       2  Ti         9.18374       306
--1.47704      -7.67492   -4.82234       2  Ti         9.18374        22
--1.47704      -7.67492    4.82234       2  Ti         9.18374        65
--5.90816      -5.11662   -4.82234       2  Ti         9.18374        31
--5.90816      -5.11662    4.82234       2  Ti         9.18374        75
- 5.90816       5.11662   -4.82234       2  Ti         9.18374       246
- 5.90816       5.11662    4.82234       2  Ti         9.18374       293
- 4.81037e-06   8.52769   -3.52057       1  O          9.22583       250
- 7.3852       -4.26385   -3.52057       1  O          9.22583       164
--7.3852       -4.26385   -3.52057       1  O          9.22583        25
--5.90815       6.82215   -2.21879       2  Ti         9.29361        95
--8.86223       1.70554   -2.21879       2  Ti         9.29361       112
- 2.95408      -8.5277    -2.21879       2  Ti         9.29361       194
--2.95408      -8.5277    -2.21879       2  Ti         9.29361        32
- 5.90816       6.82215   -2.21879       2  Ti         9.29361       243
- 8.86224       1.70554   -2.21879       2  Ti         9.29361       248
--4.43111       4.26385   -7.04113       2  Ti         9.34841        98
--5.90816       1.70554   -7.04113       2  Ti         9.34841       109
--1.47704      -5.96939   -7.04113       2  Ti         9.34841        19
- 1.47704      -5.96939   -7.04113       2  Ti         9.34841       193
- 4.43112       4.26385   -7.04113       2  Ti         9.34841       258
- 5.90816       1.70554   -7.04113       2  Ti         9.34841       263
--5.90815       6.82215    2.60354       2  Ti         9.3929        134
--8.86223       1.70554    2.60354       2  Ti         9.3929        159
- 2.95408      -8.5277     2.60354       2  Ti         9.3929        238
--2.95408      -8.5277     2.60354       2  Ti         9.3929         77
- 5.90816       6.82215    2.60354       2  Ti         9.3929        288
- 8.86224       1.70554    2.60354       2  Ti         9.3929        297
--2.95408       3.41108   -8.34291       1  O          9.48504        89
--4.43112       0.852769  -8.34291       1  O          9.48505       102
- 1.47704      -4.26385   -8.34291       1  O          9.48505       184
--1.47704      -4.26385   -8.34291       1  O          9.48505         6
- 2.95408       3.41108   -8.34291       1  O          9.48505       257
- 4.43112       0.852769  -8.34291       1  O          9.48505       262
--7.38519       5.96938    1.30177       1  O          9.58485       133
--8.86224       3.41108    1.30177       1  O          9.58485       149
- 1.47704      -9.38046    1.30177       1  O          9.58485       237
--1.47704      -9.38046    1.30177       1  O          9.58485        63
- 8.86224       3.41108    1.30177       1  O          9.58485       284
- 7.3852        5.96938    1.30177       1  O          9.58485       283
--4.43112       5.96938    6.12411       1  O          9.63188       119
--7.3852        0.852769   6.12411       1  O          9.63188       151
- 2.95408      -6.82216    6.12411       1  O          9.63188       227
- 7.3852        0.852769   6.12411       1  O          9.63188       295
--2.95408      -6.82216    6.12411       1  O          9.63188        57
- 4.43112       5.96938    6.12411       1  O          9.63188       286
--4.43111       4.26385    7.42588       2  Ti         9.64152       136
--5.90816       1.70554    7.42588       2  Ti         9.64152       152
--1.47704      -5.96939    7.42588       2  Ti         9.64152        58
- 1.47704      -5.96939    7.42588       2  Ti         9.64152       235
- 4.43112       4.26385    7.42588       2  Ti         9.64152       309
- 5.90816       1.70554    7.42588       2  Ti         9.64152       315
- 0             0         -9.64468       2  Ti         9.64468       282
- 0             0          9.64468       2  Ti         9.64468       339
--2.95407       8.52769   -3.52057       1  O          9.68723        81
--8.86224      -1.70554   -3.52057       1  O          9.68723        23
- 5.90816      -6.82216   -3.52057       1  O          9.68724       175
- 8.86224      -1.70554   -3.52057       1  O          9.68724       161
- 2.95408       8.52769   -3.52057       1  O          9.68724       241
--5.90816      -6.82216   -3.52057       1  O          9.68724        29
--1.47703       9.38046   -2.21879       2  Ti         9.75181        82
--8.86224      -3.41108   -2.21879       2  Ti         9.75181        33
- 1.47705       9.38046   -2.21879       2  Ti         9.75181       251
--7.3852       -5.96939   -2.21879       2  Ti         9.75181        34
- 7.3852       -5.96939   -2.21879       2  Ti         9.75181       176
- 8.86224      -3.41108   -2.21879       2  Ti         9.75181       165
- 5.62075e-06   6.82215   -7.04113       2  Ti         9.80405       267
--5.90816      -3.41108   -7.04113       2  Ti         9.80405        27
- 5.90816      -3.41108   -7.04113       2  Ti         9.80405       173
--1.47703       9.38046    2.60354       2  Ti         9.84648       114
--8.86224      -3.41108    2.60354       2  Ti         9.84648        79
- 1.47705       9.38046    2.60354       2  Ti         9.84648       302
--7.3852       -5.96939    2.60354       2  Ti         9.84648        80
- 7.3852       -5.96939    2.60354       2  Ti         9.84648       214
- 8.86224      -3.41108    2.60354       2  Ti         9.84648       201
-END
diff --git a/notebooks/test/mp-1215/FEFF-XANES/000_Ti/HEADER b/notebooks/test/mp-1215/FEFF-XANES/000_Ti/HEADER
deleted file mode 100644
index 49ea0f85..00000000
--- a/notebooks/test/mp-1215/FEFF-XANES/000_Ti/HEADER
+++ /dev/null
@@ -1,12 +0,0 @@
-* This FEFF.inp file generated by pymatgen
-TITLE comment: None given
-TITLE Source:  
-TITLE Structure Summary:  Ti2 O1
-TITLE Reduced formula:  Ti2O
-TITLE space group: (P-3m1), space number:  (164)
-TITLE abc:  2.954079   2.954079   4.822339
-TITLE angles: 90.000000  90.000000 119.999980
-TITLE sites: 3
-* 1 Ti     0.333333     0.666667     0.730054
-* 2 Ti     0.666667     0.333333     0.269946
-* 3 O     0.000000    -0.000000     0.000000
\ No newline at end of file
diff --git a/notebooks/test/mp-1215/FEFF-XANES/000_Ti/PARAMETERS b/notebooks/test/mp-1215/FEFF-XANES/000_Ti/PARAMETERS
deleted file mode 100644
index d17c54d2..00000000
--- a/notebooks/test/mp-1215/FEFF-XANES/000_Ti/PARAMETERS
+++ /dev/null
@@ -1,9 +0,0 @@
-CONTROL 1 1 1 1 1 1
-COREHOLE RPA
-S02 0
-EXCHANGE 0 0.0 0.0 2
-SCF 7.0 0 100 0.2 3
-FMS 9.0 0
-XANES 4 0.04 0.1
-EDGE K
-RPATH -1
\ No newline at end of file
diff --git a/notebooks/test/mp-1215/FEFF-XANES/000_Ti/POTENTIALS b/notebooks/test/mp-1215/FEFF-XANES/000_Ti/POTENTIALS
deleted file mode 100644
index 8ad7e206..00000000
--- a/notebooks/test/mp-1215/FEFF-XANES/000_Ti/POTENTIALS
+++ /dev/null
@@ -1,6 +0,0 @@
-POTENTIALS 
-  *ipot    Z  tag      lmax1    lmax2    xnatph(stoichometry)    spinph
-******-  **-  ****-  ******-  ******-  **********************  ********
-      0   22  Ti          -1       -1                  0.0001         0
-      1    8  O           -1       -1                  1              0
-      2   22  Ti          -1       -1                  2              0
\ No newline at end of file
diff --git a/notebooks/test/mp-1215/FEFF-XANES/000_Ti/feff.inp b/notebooks/test/mp-1215/FEFF-XANES/000_Ti/feff.inp
deleted file mode 100644
index 63d6547b..00000000
--- a/notebooks/test/mp-1215/FEFF-XANES/000_Ti/feff.inp
+++ /dev/null
@@ -1,375 +0,0 @@
-* This FEFF.inp file generated by pymatgen
-TITLE comment: None given
-TITLE Source:  
-TITLE Structure Summary:  Ti2 O1
-TITLE Reduced formula:  Ti2O
-TITLE space group: (P-3m1), space number:  (164)
-TITLE abc:  2.954079   2.954079   4.822339
-TITLE angles: 90.000000  90.000000 119.999980
-TITLE sites: 3
-* 1 Ti     0.333333     0.666667     0.730054
-* 2 Ti     0.666667     0.333333     0.269946
-* 3 O     0.000000    -0.000000     0.000000
-
-CONTROL 1 1 1 1 1 1
-COREHOLE RPA
-S02 0
-EXCHANGE 0 0.0 0.0 2
-SCF 7.0 0 100 0.2 3
-FMS 9.0 0
-XANES 4 0.04 0.1
-EDGE K
-RPATH -1
-
-POTENTIALS 
-  *ipot    Z  tag      lmax1    lmax2    xnatph(stoichometry)    spinph
-******-  **-  ****-  ******-  ******-  **********************  ********
-      0   22  Ti          -1       -1                  0.0001         0
-      1    8  O           -1       -1                  1              0
-      2   22  Ti          -1       -1                  2              0
-
-ATOMS
-   *       x          y         z    ipot  Atom      Distance    Number
-************  ********-  ********  ******  ******  **********  ********
- 0             0          0             0  Ti         0               0
--1.47704       0.852769   1.30177       1  O          2.14557       130
- 8.10373e-07  -1.70554    1.30177       1  O          2.14557       219
- 1.47704       0.852769   1.30177       1  O          2.14557       331
- 3.62075e-06   1.70554   -2.21879       2  Ti         2.79855       279
--1.47704      -0.852771  -2.21879       2  Ti         2.79855         2
- 1.47704      -0.852771  -2.21879       2  Ti         2.79856       179
--1.47704       2.55831    0             2  Ti         2.95408       132
- 1.47704      -2.55831    0             2  Ti         2.95408       226
--2.95408       0          0             2  Ti         2.95408       148
- 2.95408       0          0             2  Ti         2.95408       336
- 1.47704       2.55831    0             2  Ti         2.95408       334
--1.47704      -2.55831    0             2  Ti         2.95408        42
- 3.62075e-06   1.70554    2.60354       2  Ti         3.11244       338
--1.47704      -0.852771   2.60354       2  Ti         3.11244        38
- 1.47704      -0.852771   2.60354       2  Ti         3.11245       220
- 2.81037e-06   3.41108    1.30177       1  O          3.65103       325
--2.95408      -1.70554    1.30177       1  O          3.65104        37
- 2.95408      -1.70554    1.30177       1  O          3.65104       206
--1.47704       0.852769  -3.52057       1  O          3.91194        92
- 8.10373e-07  -1.70554   -3.52057       1  O          3.91194       178
- 1.47704       0.852769  -3.52057       1  O          3.91194       273
--2.95408       1.70554   -2.21879       2  Ti         4.06921       101
- 1.62075e-06  -3.41108   -2.21879       2  Ti         4.06921       190
- 2.95408       1.70554   -2.21879       2  Ti         4.06922       274
--2.95408       1.70554    2.60354       2  Ti         4.29114       144
- 1.62075e-06  -3.41108    2.60354       2  Ti         4.29114       234
- 2.95408       1.70554    2.60354       2  Ti         4.29114       332
--2.95408       3.41108    1.30177       1  O          4.69645       125
--4.43112       0.852769   1.30177       1  O          4.69645       143
- 1.47704      -4.26385    1.30177       1  O          4.69645       223
--1.47704      -4.26385    1.30177       1  O          4.69645        40
- 2.95408       3.41108    1.30177       1  O          4.69645       310
- 4.43112       0.852769   1.30177       1  O          4.69645       316
- 0             0         -4.82234       2  Ti         4.82234       281
- 0             0          4.82234       2  Ti         4.82234       340
- 2.81037e-06   3.41108   -3.52057       1  O          4.90202       268
--2.95408      -1.70554   -3.52057       1  O          4.90202         1
- 2.95408      -1.70554   -3.52057       1  O          4.90202       167
--1.47704       4.26385   -2.21879       2  Ti         5.02842        88
--4.43112      -0.852771  -2.21879       2  Ti         5.02843        11
- 1.47704       4.26385   -2.21879       2  Ti         5.02843       269
--2.95408      -3.41108   -2.21879       2  Ti         5.02843        14
- 2.95408      -3.41108   -2.21879       2  Ti         5.02843       183
- 4.43112      -0.852771  -2.21879       2  Ti         5.02843       168
--4.43112       2.55831    0             2  Ti         5.11661       146
- 4.43112      -2.55831    0             2  Ti         5.11661       212
- 2e-06         5.11662    0             2  Ti         5.11662       328
--2e-06        -5.11662    0             2  Ti         5.11662        46
--4.43112      -2.55831    0             2  Ti         5.11662        56
- 4.43112       2.55831    0             2  Ti         5.11662       319
--1.47704       4.26385    2.60354       2  Ti         5.20965       126
--4.43112      -0.852771   2.60354       2  Ti         5.20965        50
- 1.47704       4.26385    2.60354       2  Ti         5.20965       326
--2.95408      -3.41108    2.60354       2  Ti         5.20965        54
- 2.95408      -3.41108    2.60354       2  Ti         5.20965       224
- 4.43112      -0.852771   2.60354       2  Ti         5.20965       207
--1.47704       2.55831   -4.82234       2  Ti         5.65522        94
- 1.47704      -2.55831   -4.82234       2  Ti         5.65522       186
--1.47704       2.55831    4.82234       2  Ti         5.65522       131
- 1.47704      -2.55831    4.82234       2  Ti         5.65522       225
--2.95408       0         -4.82234       2  Ti         5.65522       105
- 2.95408       0         -4.82234       2  Ti         5.65522       278
--2.95408       0          4.82234       2  Ti         5.65522       147
- 2.95408       0          4.82234       2  Ti         5.65522       335
--1.47704      -2.55831   -4.82234       2  Ti         5.65522         7
- 1.47704       2.55831   -4.82234       2  Ti         5.65522       277
--1.47704      -2.55831    4.82234       2  Ti         5.65522        41
- 1.47704       2.55831    4.82234       2  Ti         5.65522       333
--2.95408       3.41108   -3.52057       1  O          5.72332        87
--4.43112       0.852769  -3.52057       1  O          5.72332       100
- 1.47704      -4.26385   -3.52057       1  O          5.72332       182
--1.47704      -4.26385   -3.52057       1  O          5.72332         5
- 2.95408       3.41108   -3.52057       1  O          5.72332       255
- 4.43112       0.852769  -3.52057       1  O          5.72332       260
--2.95408       5.11662    0             2  Ti         5.90816       128
- 2.95408      -5.11662    0             2  Ti         5.90816       231
--5.90816       0          0             2  Ti         5.90816       158
- 5.90816       0          0             2  Ti         5.90816       321
--2.95408      -5.11662    0             2  Ti         5.90816        62
- 2.95408       5.11662    0             2  Ti         5.90816       313
--1.47704       5.96938    1.30177       1  O          6.28568       116
--5.90816      -1.70554    1.30177       1  O          6.28568        49
- 1.47704       5.96938    1.30177       1  O          6.28568       304
- 4.43112      -4.26385    1.30177       1  O          6.28568       209
--4.43112      -4.26385    1.30177       1  O          6.28568        53
- 5.90816      -1.70554    1.30177       1  O          6.28568       198
--1.47704       0.852769   6.12411       1  O          6.35717       129
- 8.10373e-07  -1.70554    6.12411       1  O          6.35717       217
- 1.47704       0.852769   6.12411       1  O          6.35717       329
--4.43111       4.26385   -2.21879       2  Ti         6.53745        97
--5.90816       1.70554   -2.21879       2  Ti         6.53745       108
--1.47704      -5.96939   -2.21879       2  Ti         6.53745        18
- 1.47704      -5.96939   -2.21879       2  Ti         6.53745       192
- 4.43112       4.26385   -2.21879       2  Ti         6.53745       256
- 5.90816       1.70554   -2.21879       2  Ti         6.53745       261
--4.43111       4.26385    2.60354       2  Ti         6.67784       138
--5.90816       1.70554    2.60354       2  Ti         6.67784       154
--1.47704      -5.96939    2.60354       2  Ti         6.67785        60
- 1.47704      -5.96939    2.60354       2  Ti         6.67785       236
- 4.43112       4.26385    2.60354       2  Ti         6.67785       311
- 5.90816       1.70554    2.60354       2  Ti         6.67785       317
--5.90816       3.41108    1.30177       1  O          6.94524       137
--1.18963e-06  -6.82216    1.30177       1  O          6.94524        44
- 5.90816       3.41108    1.30177       1  O          6.94525       291
- 2.81037e-06   3.41108    6.12411       1  O          7.01001       323
--2.95408      -1.70554    6.12411       1  O          7.01001        35
- 2.95408      -1.70554    6.12411       1  O          7.01001       204
--4.43112       2.55831   -4.82234       2  Ti         7.03098       104
--4.43112       2.55831    4.82234       2  Ti         7.03098       145
- 4.43112      -2.55831   -4.82234       2  Ti         7.03098       174
- 4.43112      -2.55831    4.82234       2  Ti         7.03098       211
- 2e-06         5.11662   -4.82234       2  Ti         7.03098       272
--2e-06        -5.11662   -4.82234       2  Ti         7.03098         9
--2e-06        -5.11662    4.82234       2  Ti         7.03098        45
- 2e-06         5.11662    4.82234       2  Ti         7.03098       327
--4.43112      -2.55831   -4.82234       2  Ti         7.03098        16
--4.43112      -2.55831    4.82234       2  Ti         7.03098        55
- 4.43112       2.55831   -4.82234       2  Ti         7.03098       264
- 4.43112       2.55831    4.82234       2  Ti         7.03098       318
--1.47704       5.96938   -3.52057       1  O          7.08587        83
--5.90816      -1.70554   -3.52057       1  O          7.08587        10
- 1.47704       5.96938   -3.52057       1  O          7.08587       252
- 4.43112      -4.26385   -3.52057       1  O          7.08587       171
--4.43112      -4.26385   -3.52057       1  O          7.08587        13
- 5.90816      -1.70554   -3.52057       1  O          7.08587       162
- 5.62075e-06   6.82215   -2.21879       2  Ti         7.1739        266
--5.90816      -3.41108   -2.21879       2  Ti         7.1739         26
- 5.90816      -3.41108   -2.21879       2  Ti         7.1739        172
- 3.62075e-06   1.70554   -7.04113       2  Ti         7.24475       280
--1.47704      -0.852771  -7.04113       2  Ti         7.24475         4
- 1.47704      -0.852771  -7.04113       2  Ti         7.24475       181
- 5.62075e-06   6.82215    2.60354       2  Ti         7.30207       322
--5.90816      -3.41108    2.60354       2  Ti         7.30207        70
- 5.90816      -3.41108    2.60354       2  Ti         7.30207       210
--4.43112       5.96938    1.30177       1  O          7.54738       120
--7.3852        0.852769   1.30177       1  O          7.54738       153
- 2.95408      -6.82216    1.30177       1  O          7.54738       228
- 7.3852        0.852769   1.30177       1  O          7.54738       296
--2.95408      -6.82216    1.30177       1  O          7.54738        59
- 4.43112       5.96938    1.30177       1  O          7.54738       287
--2.95408       3.41108    6.12411       1  O          7.60702       123
--4.43112       0.852769   6.12411       1  O          7.60702       141
- 1.47704      -4.26385    6.12411       1  O          7.60702       221
--1.47704      -4.26385    6.12411       1  O          7.60702        39
- 2.95408       3.41108    6.12411       1  O          7.60702       308
- 4.43112       0.852769   6.12411       1  O          7.60702       314
- 3.62075e-06   1.70554    7.42588       2  Ti         7.61923       337
--1.47704      -0.852771   7.42588       2  Ti         7.61923        36
- 1.47704      -0.852771   7.42588       2  Ti         7.61923       218
--2.95408       5.11662   -4.82234       2  Ti         7.62635        91
--2.95408       5.11662    4.82234       2  Ti         7.62635       127
- 2.95408      -5.11662   -4.82234       2  Ti         7.62635       189
- 2.95408      -5.11662    4.82234       2  Ti         7.62635       230
--5.90816       0         -4.82234       2  Ti         7.62636       111
--5.90816       0          4.82234       2  Ti         7.62636       157
- 5.90816       0         -4.82234       2  Ti         7.62636       265
- 5.90816       0          4.82234       2  Ti         7.62636       320
--2.95408      -5.11662   -4.82234       2  Ti         7.62636        20
--2.95408      -5.11662    4.82234       2  Ti         7.62636        61
- 2.95408       5.11662   -4.82234       2  Ti         7.62636       259
- 2.95408       5.11662    4.82234       2  Ti         7.62636       312
--5.90816       3.41108   -3.52057       1  O          7.67699        96
--1.18963e-06  -6.82216   -3.52057       1  O          7.67699         8
- 5.90816       3.41108   -3.52057       1  O          7.67699       244
--2.95407       6.82215   -2.21879       2  Ti         7.75831        86
--7.3852       -0.852771  -2.21879       2  Ti         7.75831        24
- 2.95409       6.82215   -2.21879       2  Ti         7.75831       253
--4.43112      -5.96939   -2.21879       2  Ti         7.75831        30
- 4.43112      -5.96939   -2.21879       2  Ti         7.75832       188
- 7.3852       -0.852771  -2.21879       2  Ti         7.75832       163
--5.90816       5.11662    0             2  Ti         7.81576       140
- 5.90816      -5.11662    0             2  Ti         7.81576       216
--7.3852        2.55831    0             2  Ti         7.81576       156
- 7.3852       -2.55831    0             2  Ti         7.81576       203
--1.47704       7.67492    0             2  Ti         7.81576       118
- 1.47704      -7.67492    0             2  Ti         7.81576       240
--7.3852       -2.55831    0             2  Ti         7.81576        72
- 7.3852        2.55831    0             2  Ti         7.81576       299
- 1.47704       7.67492    0             2  Ti         7.81576       307
--1.47704      -7.67492    0             2  Ti         7.81576        66
--5.90816      -5.11662    0             2  Ti         7.81576        76
- 5.90816       5.11662    0             2  Ti         7.81576       294
--2.95408       1.70554   -7.04113       2  Ti         7.82387       103
- 1.62075e-06  -3.41108   -7.04113       2  Ti         7.82387       191
- 2.95408       1.70554   -7.04113       2  Ti         7.82387       276
--2.95407       6.82215    2.60354       2  Ti         7.87698       121
--7.3852       -0.852771   2.60354       2  Ti         7.87698        68
- 2.95409       6.82215    2.60354       2  Ti         7.87698       305
--4.43112      -5.96939    2.60354       2  Ti         7.87698        74
- 4.43112      -5.96939    2.60354       2  Ti         7.87698       229
- 7.3852       -0.852771   2.60354       2  Ti         7.87698       199
--2.95408       1.70554    7.42588       2  Ti         8.17185       142
- 1.62075e-06  -3.41108    7.42588       2  Ti         8.17185       233
- 2.95408       1.70554    7.42588       2  Ti         8.17185       330
--4.43112       5.96938   -3.52057       1  O          8.22574        85
--7.3852        0.852769  -3.52057       1  O          8.22574       107
- 2.95408      -6.82216   -3.52057       1  O          8.22574       187
- 7.3852        0.852769  -3.52057       1  O          8.22574       247
--2.95408      -6.82216   -3.52057       1  O          8.22574        17
- 4.43112       5.96938   -3.52057       1  O          8.22574       242
--1.47704       4.26385   -7.04113       2  Ti         8.36299        90
--4.43112      -0.852771  -7.04113       2  Ti         8.36299        12
- 1.47704       4.26385   -7.04113       2  Ti         8.36299       271
--2.95408      -3.41108   -7.04113       2  Ti         8.36299        15
- 2.95408      -3.41108   -7.04113       2  Ti         8.36299       185
- 4.43112      -0.852771  -7.04113       2  Ti         8.36299       170
--1.47704       0.852769  -8.34291       1  O          8.51545        93
- 8.10373e-07  -1.70554   -8.34291       1  O          8.51545       180
- 1.47704       0.852769  -8.34291       1  O          8.51545       275
- 4.81037e-06   8.52769    1.30177       1  O          8.62648       301
- 7.3852       -4.26385    1.30177       1  O          8.62648       200
--7.3852       -4.26385    1.30177       1  O          8.62648        69
--1.47704       5.96938    6.12411       1  O          8.67871       115
--5.90816      -1.70554    6.12411       1  O          8.67871        47
- 1.47704       5.96938    6.12411       1  O          8.67871       303
- 4.43112      -4.26385    6.12411       1  O          8.67871       208
--4.43112      -4.26385    6.12411       1  O          8.67871        51
- 5.90816      -1.70554    6.12411       1  O          8.67871       197
--1.47704       4.26385    7.42588       2  Ti         8.6894        124
--4.43112      -0.852771   7.42588       2  Ti         8.6894         48
- 1.47704       4.26385    7.42588       2  Ti         8.68941       324
--2.95408      -3.41108    7.42588       2  Ti         8.68941        52
- 2.95408      -3.41108    7.42588       2  Ti         8.68941       222
- 4.43112      -0.852771   7.42588       2  Ti         8.68941       205
--7.38519       4.26385   -2.21879       2  Ti         8.81161       106
--3.79255e-07  -8.5277    -2.21879       2  Ti         8.81162        21
- 7.3852        4.26385   -2.21879       2  Ti         8.81162       245
--4.43112       7.67492    0             2  Ti         8.86224       122
- 4.43112      -7.67492    0             2  Ti         8.86224       232
--8.86224       0          0             2  Ti         8.86224       160
- 8.86224       0          0             2  Ti         8.86224       300
--4.43112      -7.67492    0             2  Ti         8.86224        78
- 4.43112       7.67492    0             2  Ti         8.86224       289
--7.38519       4.26385    2.60354       2  Ti         8.91627       150
--3.79255e-07  -8.5277     2.60354       2  Ti         8.91628        64
- 7.3852        4.26385    2.60354       2  Ti         8.91628       292
- 2.81037e-06   3.41108   -8.34291       1  O          9.0133        270
--2.95408      -1.70554   -8.34291       1  O          9.0133          3
- 2.95408      -1.70554   -8.34291       1  O          9.0133        169
--2.95407       8.52769    1.30177       1  O          9.11826       113
--8.86224      -1.70554    1.30177       1  O          9.11826        67
- 5.90816      -6.82216    1.30177       1  O          9.11826       213
- 8.86224      -1.70554    1.30177       1  O          9.11827       196
- 2.95408       8.52769    1.30177       1  O          9.11827       285
--5.90816      -6.82216    1.30177       1  O          9.11827        73
--5.90816       3.41108    6.12411       1  O          9.16769       135
--1.18963e-06  -6.82216    6.12411       1  O          9.16769        43
- 5.90816       3.41108    6.12411       1  O          9.16769       290
--5.90816       5.11662   -4.82234       2  Ti         9.18374        99
--5.90816       5.11662    4.82234       2  Ti         9.18374       139
- 5.90816      -5.11662   -4.82234       2  Ti         9.18374       177
- 5.90816      -5.11662    4.82234       2  Ti         9.18374       215
--7.3852        2.55831   -4.82234       2  Ti         9.18374       110
--7.3852        2.55831    4.82234       2  Ti         9.18374       155
- 7.3852       -2.55831   -4.82234       2  Ti         9.18374       166
- 7.3852       -2.55831    4.82234       2  Ti         9.18374       202
--1.47704       7.67492   -4.82234       2  Ti         9.18374        84
--1.47704       7.67492    4.82234       2  Ti         9.18374       117
- 1.47704      -7.67492   -4.82234       2  Ti         9.18374       195
- 1.47704      -7.67492    4.82234       2  Ti         9.18374       239
--7.3852       -2.55831   -4.82234       2  Ti         9.18374        28
--7.3852       -2.55831    4.82234       2  Ti         9.18374        71
- 7.3852        2.55831   -4.82234       2  Ti         9.18374       249
- 7.3852        2.55831    4.82234       2  Ti         9.18374       298
- 1.47704       7.67492   -4.82234       2  Ti         9.18374       254
- 1.47704       7.67492    4.82234       2  Ti         9.18374       306
--1.47704      -7.67492   -4.82234       2  Ti         9.18374        22
--1.47704      -7.67492    4.82234       2  Ti         9.18374        65
--5.90816      -5.11662   -4.82234       2  Ti         9.18374        31
--5.90816      -5.11662    4.82234       2  Ti         9.18374        75
- 5.90816       5.11662   -4.82234       2  Ti         9.18374       246
- 5.90816       5.11662    4.82234       2  Ti         9.18374       293
- 4.81037e-06   8.52769   -3.52057       1  O          9.22583       250
- 7.3852       -4.26385   -3.52057       1  O          9.22583       164
--7.3852       -4.26385   -3.52057       1  O          9.22583        25
--5.90815       6.82215   -2.21879       2  Ti         9.29361        95
--8.86223       1.70554   -2.21879       2  Ti         9.29361       112
- 2.95408      -8.5277    -2.21879       2  Ti         9.29361       194
--2.95408      -8.5277    -2.21879       2  Ti         9.29361        32
- 5.90816       6.82215   -2.21879       2  Ti         9.29361       243
- 8.86224       1.70554   -2.21879       2  Ti         9.29361       248
--4.43111       4.26385   -7.04113       2  Ti         9.34841        98
--5.90816       1.70554   -7.04113       2  Ti         9.34841       109
--1.47704      -5.96939   -7.04113       2  Ti         9.34841        19
- 1.47704      -5.96939   -7.04113       2  Ti         9.34841       193
- 4.43112       4.26385   -7.04113       2  Ti         9.34841       258
- 5.90816       1.70554   -7.04113       2  Ti         9.34841       263
--5.90815       6.82215    2.60354       2  Ti         9.3929        134
--8.86223       1.70554    2.60354       2  Ti         9.3929        159
- 2.95408      -8.5277     2.60354       2  Ti         9.3929        238
--2.95408      -8.5277     2.60354       2  Ti         9.3929         77
- 5.90816       6.82215    2.60354       2  Ti         9.3929        288
- 8.86224       1.70554    2.60354       2  Ti         9.3929        297
--2.95408       3.41108   -8.34291       1  O          9.48504        89
--4.43112       0.852769  -8.34291       1  O          9.48505       102
- 1.47704      -4.26385   -8.34291       1  O          9.48505       184
--1.47704      -4.26385   -8.34291       1  O          9.48505         6
- 2.95408       3.41108   -8.34291       1  O          9.48505       257
- 4.43112       0.852769  -8.34291       1  O          9.48505       262
--7.38519       5.96938    1.30177       1  O          9.58485       133
--8.86224       3.41108    1.30177       1  O          9.58485       149
- 1.47704      -9.38046    1.30177       1  O          9.58485       237
--1.47704      -9.38046    1.30177       1  O          9.58485        63
- 8.86224       3.41108    1.30177       1  O          9.58485       284
- 7.3852        5.96938    1.30177       1  O          9.58485       283
--4.43112       5.96938    6.12411       1  O          9.63188       119
--7.3852        0.852769   6.12411       1  O          9.63188       151
- 2.95408      -6.82216    6.12411       1  O          9.63188       227
- 7.3852        0.852769   6.12411       1  O          9.63188       295
--2.95408      -6.82216    6.12411       1  O          9.63188        57
- 4.43112       5.96938    6.12411       1  O          9.63188       286
--4.43111       4.26385    7.42588       2  Ti         9.64152       136
--5.90816       1.70554    7.42588       2  Ti         9.64152       152
--1.47704      -5.96939    7.42588       2  Ti         9.64152        58
- 1.47704      -5.96939    7.42588       2  Ti         9.64152       235
- 4.43112       4.26385    7.42588       2  Ti         9.64152       309
- 5.90816       1.70554    7.42588       2  Ti         9.64152       315
- 0             0         -9.64468       2  Ti         9.64468       282
- 0             0          9.64468       2  Ti         9.64468       339
--2.95407       8.52769   -3.52057       1  O          9.68723        81
--8.86224      -1.70554   -3.52057       1  O          9.68723        23
- 5.90816      -6.82216   -3.52057       1  O          9.68724       175
- 8.86224      -1.70554   -3.52057       1  O          9.68724       161
- 2.95408       8.52769   -3.52057       1  O          9.68724       241
--5.90816      -6.82216   -3.52057       1  O          9.68724        29
--1.47703       9.38046   -2.21879       2  Ti         9.75181        82
--8.86224      -3.41108   -2.21879       2  Ti         9.75181        33
- 1.47705       9.38046   -2.21879       2  Ti         9.75181       251
--7.3852       -5.96939   -2.21879       2  Ti         9.75181        34
- 7.3852       -5.96939   -2.21879       2  Ti         9.75181       176
- 8.86224      -3.41108   -2.21879       2  Ti         9.75181       165
- 5.62075e-06   6.82215   -7.04113       2  Ti         9.80405       267
--5.90816      -3.41108   -7.04113       2  Ti         9.80405        27
- 5.90816      -3.41108   -7.04113       2  Ti         9.80405       173
--1.47703       9.38046    2.60354       2  Ti         9.84648       114
--8.86224      -3.41108    2.60354       2  Ti         9.84648        79
- 1.47705       9.38046    2.60354       2  Ti         9.84648       302
--7.3852       -5.96939    2.60354       2  Ti         9.84648        80
- 7.3852       -5.96939    2.60354       2  Ti         9.84648       214
- 8.86224      -3.41108    2.60354       2  Ti         9.84648       201
-END
diff --git a/notebooks/test/mp-1215/POSCAR b/notebooks/test/mp-1215/POSCAR
deleted file mode 100644
index 9d88d5ea..00000000
--- a/notebooks/test/mp-1215/POSCAR
+++ /dev/null
@@ -1,11 +0,0 @@
-Ti2 O1
-1.0
-   2.9540794400000001    0.0000000000000000   -0.0000000000000000
-  -1.4770387199999999    2.5583081299999999   -0.0000000000000000
-   0.0000000000000000    0.0000000000000000    4.8223386300000000
-Ti O
-2 1
-direct
-   0.3333330000000000    0.6666670000000000    0.7300537600000000 Ti
-   0.6666670000000000    0.3333330000000000    0.2699462400000000 Ti
-   0.0000000000000000   -0.0000000000000000    0.0000000000000000 O
diff --git a/notebooks/test/mp-1215/XSpectra/002_O/dipole1/weight.txt b/notebooks/test/mp-1215/XSpectra/002_O/dipole1/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-1215/XSpectra/002_O/dipole1/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-1215/XSpectra/002_O/dipole1/xanes.in b/notebooks/test/mp-1215/XSpectra/002_O/dipole1/xanes.in
deleted file mode 100644
index 4f1fbebf..00000000
--- a/notebooks/test/mp-1215/XSpectra/002_O/dipole1/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 2
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 1
-    xepsilon(2) = 0
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 3 0 0 0
diff --git a/notebooks/test/mp-1215/XSpectra/002_O/dipole2/weight.txt b/notebooks/test/mp-1215/XSpectra/002_O/dipole2/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-1215/XSpectra/002_O/dipole2/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-1215/XSpectra/002_O/dipole2/xanes.in b/notebooks/test/mp-1215/XSpectra/002_O/dipole2/xanes.in
deleted file mode 100644
index 31930714..00000000
--- a/notebooks/test/mp-1215/XSpectra/002_O/dipole2/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 2
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 1
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 3 0 0 0
diff --git a/notebooks/test/mp-1215/XSpectra/002_O/dipole3/weight.txt b/notebooks/test/mp-1215/XSpectra/002_O/dipole3/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-1215/XSpectra/002_O/dipole3/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-1215/XSpectra/002_O/dipole3/xanes.in b/notebooks/test/mp-1215/XSpectra/002_O/dipole3/xanes.in
deleted file mode 100644
index 8d279603..00000000
--- a/notebooks/test/mp-1215/XSpectra/002_O/dipole3/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 2
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 0
-    xepsilon(3) = 1
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 3 0 0 0
diff --git a/notebooks/test/mp-1215/XSpectra/002_O/es.in b/notebooks/test/mp-1215/XSpectra/002_O/es.in
deleted file mode 100644
index e7f26d71..00000000
--- a/notebooks/test/mp-1215/XSpectra/002_O/es.in
+++ /dev/null
@@ -1,130 +0,0 @@
-&CONTROL
-  pseudo_dir = '../',
-  restart_mode = 'from_scratch',
-/
-&SYSTEM
-  degauss = 0.002,
-  ecutrho = 320,
-  ecutwfc = 40,
-  nspin = 1,
-  occupations = 'smearing',
-  smearing = 'gauss',
-  ibrav = 0,
-  nat = 96,
-  ntyp = 3,
-/
-&ELECTRONS
-  conv_thr = 9.6d-09,
-  mixing_beta = 0.4,
-/
-&IONS
-/
-&CELL
-/
-ATOMIC_SPECIES
-  O  15.9994 O.upf
-  O+  15.9994 O.fch.upf
-  Ti  47.8670 Ti.upf
-ATOMIC_POSITIONS crystal
-  Ti 0.083333 0.166667 0.365027
-  Ti 0.166667 0.083333 0.134973
-  Ti 0.083333 0.166667 0.865027
-  Ti 0.166667 0.083333 0.634973
-  Ti 0.083333 0.416667 0.365027
-  Ti 0.166667 0.333333 0.134973
-  Ti 0.083333 0.416667 0.865027
-  Ti 0.166667 0.333333 0.634973
-  Ti 0.083333 0.666667 0.365027
-  Ti 0.166667 0.583333 0.134973
-  Ti 0.083333 0.666667 0.865027
-  Ti 0.166667 0.583333 0.634973
-  Ti 0.083333 0.916667 0.365027
-  Ti 0.166667 0.833333 0.134973
-  Ti 0.083333 0.916667 0.865027
-  Ti 0.166667 0.833333 0.634973
-  Ti 0.333333 0.166667 0.365027
-  Ti 0.416667 0.083333 0.134973
-  Ti 0.333333 0.166667 0.865027
-  Ti 0.416667 0.083333 0.634973
-  Ti 0.333333 0.416667 0.365027
-  Ti 0.416667 0.333333 0.134973
-  Ti 0.333333 0.416667 0.865027
-  Ti 0.416667 0.333333 0.634973
-  Ti 0.333333 0.666667 0.365027
-  Ti 0.416667 0.583333 0.134973
-  Ti 0.333333 0.666667 0.865027
-  Ti 0.416667 0.583333 0.634973
-  Ti 0.333333 0.916667 0.365027
-  Ti 0.416667 0.833333 0.134973
-  Ti 0.333333 0.916667 0.865027
-  Ti 0.416667 0.833333 0.634973
-  Ti 0.583333 0.166667 0.365027
-  Ti 0.666667 0.083333 0.134973
-  Ti 0.583333 0.166667 0.865027
-  Ti 0.666667 0.083333 0.634973
-  Ti 0.583333 0.416667 0.365027
-  Ti 0.666667 0.333333 0.134973
-  Ti 0.583333 0.416667 0.865027
-  Ti 0.666667 0.333333 0.634973
-  Ti 0.583333 0.666667 0.365027
-  Ti 0.666667 0.583333 0.134973
-  Ti 0.583333 0.666667 0.865027
-  Ti 0.666667 0.583333 0.634973
-  Ti 0.583333 0.916667 0.365027
-  Ti 0.666667 0.833333 0.134973
-  Ti 0.583333 0.916667 0.865027
-  Ti 0.666667 0.833333 0.634973
-  Ti 0.833333 0.166667 0.365027
-  Ti 0.916667 0.083333 0.134973
-  Ti 0.833333 0.166667 0.865027
-  Ti 0.916667 0.083333 0.634973
-  Ti 0.833333 0.416667 0.365027
-  Ti 0.916667 0.333333 0.134973
-  Ti 0.833333 0.416667 0.865027
-  Ti 0.916667 0.333333 0.634973
-  Ti 0.833333 0.666667 0.365027
-  Ti 0.916667 0.583333 0.134973
-  Ti 0.833333 0.666667 0.865027
-  Ti 0.916667 0.583333 0.634973
-  Ti 0.833333 0.916667 0.365027
-  Ti 0.916667 0.833333 0.134973
-  Ti 0.833333 0.916667 0.865027
-  Ti 0.916667 0.833333 0.634973
-  O+ 0.000000 0.000000 0.000000
-  O 0.000000 0.000000 0.500000
-  O -0.000000 0.250000 0.000000
-  O -0.000000 0.250000 0.500000
-  O -0.000000 0.500000 0.000000
-  O -0.000000 0.500000 0.500000
-  O -0.000000 0.750000 0.000000
-  O -0.000000 0.750000 0.500000
-  O 0.250000 0.000000 0.000000
-  O 0.250000 0.000000 0.500000
-  O 0.250000 0.250000 0.000000
-  O 0.250000 0.250000 0.500000
-  O 0.250000 0.500000 0.000000
-  O 0.250000 0.500000 0.500000
-  O 0.250000 0.750000 0.000000
-  O 0.250000 0.750000 0.500000
-  O 0.500000 0.000000 0.000000
-  O 0.500000 0.000000 0.500000
-  O 0.500000 0.250000 0.000000
-  O 0.500000 0.250000 0.500000
-  O 0.500000 0.500000 0.000000
-  O 0.500000 0.500000 0.500000
-  O 0.500000 0.750000 0.000000
-  O 0.500000 0.750000 0.500000
-  O 0.750000 0.000000 0.000000
-  O 0.750000 0.000000 0.500000
-  O 0.750000 0.250000 0.000000
-  O 0.750000 0.250000 0.500000
-  O 0.750000 0.500000 0.000000
-  O 0.750000 0.500000 0.500000
-  O 0.750000 0.750000 0.000000
-  O 0.750000 0.750000 0.500000
-K_POINTS automatic
-  1 1 1 0 0 0
-CELL_PARAMETERS angstrom
-  11.816318 0.000000 -0.000000
-  -5.908155 10.233233 -0.000000
-  0.000000 0.000000 9.644677
\ No newline at end of file
diff --git a/notebooks/test/mp-1215/XSpectra/GS/gs.in b/notebooks/test/mp-1215/XSpectra/GS/gs.in
deleted file mode 100644
index 846904ac..00000000
--- a/notebooks/test/mp-1215/XSpectra/GS/gs.in
+++ /dev/null
@@ -1,129 +0,0 @@
-&CONTROL
-  pseudo_dir = '../',
-  restart_mode = 'from_scratch',
-/
-&SYSTEM
-  degauss = 0.002,
-  ecutrho = 320,
-  ecutwfc = 40,
-  nspin = 1,
-  occupations = 'smearing',
-  smearing = 'gauss',
-  ibrav = 0,
-  nat = 96,
-  ntyp = 2,
-/
-&ELECTRONS
-  conv_thr = 9.6d-09,
-  mixing_beta = 0.4,
-/
-&IONS
-/
-&CELL
-/
-ATOMIC_SPECIES
-  O  15.9994 O.upf
-  Ti  47.8670 Ti.upf
-ATOMIC_POSITIONS crystal
-  Ti 0.083333 0.166667 0.365027
-  Ti 0.166667 0.083333 0.134973
-  Ti 0.083333 0.166667 0.865027
-  Ti 0.166667 0.083333 0.634973
-  Ti 0.083333 0.416667 0.365027
-  Ti 0.166667 0.333333 0.134973
-  Ti 0.083333 0.416667 0.865027
-  Ti 0.166667 0.333333 0.634973
-  Ti 0.083333 0.666667 0.365027
-  Ti 0.166667 0.583333 0.134973
-  Ti 0.083333 0.666667 0.865027
-  Ti 0.166667 0.583333 0.634973
-  Ti 0.083333 0.916667 0.365027
-  Ti 0.166667 0.833333 0.134973
-  Ti 0.083333 0.916667 0.865027
-  Ti 0.166667 0.833333 0.634973
-  Ti 0.333333 0.166667 0.365027
-  Ti 0.416667 0.083333 0.134973
-  Ti 0.333333 0.166667 0.865027
-  Ti 0.416667 0.083333 0.634973
-  Ti 0.333333 0.416667 0.365027
-  Ti 0.416667 0.333333 0.134973
-  Ti 0.333333 0.416667 0.865027
-  Ti 0.416667 0.333333 0.634973
-  Ti 0.333333 0.666667 0.365027
-  Ti 0.416667 0.583333 0.134973
-  Ti 0.333333 0.666667 0.865027
-  Ti 0.416667 0.583333 0.634973
-  Ti 0.333333 0.916667 0.365027
-  Ti 0.416667 0.833333 0.134973
-  Ti 0.333333 0.916667 0.865027
-  Ti 0.416667 0.833333 0.634973
-  Ti 0.583333 0.166667 0.365027
-  Ti 0.666667 0.083333 0.134973
-  Ti 0.583333 0.166667 0.865027
-  Ti 0.666667 0.083333 0.634973
-  Ti 0.583333 0.416667 0.365027
-  Ti 0.666667 0.333333 0.134973
-  Ti 0.583333 0.416667 0.865027
-  Ti 0.666667 0.333333 0.634973
-  Ti 0.583333 0.666667 0.365027
-  Ti 0.666667 0.583333 0.134973
-  Ti 0.583333 0.666667 0.865027
-  Ti 0.666667 0.583333 0.634973
-  Ti 0.583333 0.916667 0.365027
-  Ti 0.666667 0.833333 0.134973
-  Ti 0.583333 0.916667 0.865027
-  Ti 0.666667 0.833333 0.634973
-  Ti 0.833333 0.166667 0.365027
-  Ti 0.916667 0.083333 0.134973
-  Ti 0.833333 0.166667 0.865027
-  Ti 0.916667 0.083333 0.634973
-  Ti 0.833333 0.416667 0.365027
-  Ti 0.916667 0.333333 0.134973
-  Ti 0.833333 0.416667 0.865027
-  Ti 0.916667 0.333333 0.634973
-  Ti 0.833333 0.666667 0.365027
-  Ti 0.916667 0.583333 0.134973
-  Ti 0.833333 0.666667 0.865027
-  Ti 0.916667 0.583333 0.634973
-  Ti 0.833333 0.916667 0.365027
-  Ti 0.916667 0.833333 0.134973
-  Ti 0.833333 0.916667 0.865027
-  Ti 0.916667 0.833333 0.634973
-  O 0.000000 0.000000 0.000000
-  O 0.000000 0.000000 0.500000
-  O -0.000000 0.250000 0.000000
-  O -0.000000 0.250000 0.500000
-  O -0.000000 0.500000 0.000000
-  O -0.000000 0.500000 0.500000
-  O -0.000000 0.750000 0.000000
-  O -0.000000 0.750000 0.500000
-  O 0.250000 0.000000 0.000000
-  O 0.250000 0.000000 0.500000
-  O 0.250000 0.250000 0.000000
-  O 0.250000 0.250000 0.500000
-  O 0.250000 0.500000 0.000000
-  O 0.250000 0.500000 0.500000
-  O 0.250000 0.750000 0.000000
-  O 0.250000 0.750000 0.500000
-  O 0.500000 0.000000 0.000000
-  O 0.500000 0.000000 0.500000
-  O 0.500000 0.250000 0.000000
-  O 0.500000 0.250000 0.500000
-  O 0.500000 0.500000 0.000000
-  O 0.500000 0.500000 0.500000
-  O 0.500000 0.750000 0.000000
-  O 0.500000 0.750000 0.500000
-  O 0.750000 0.000000 0.000000
-  O 0.750000 0.000000 0.500000
-  O 0.750000 0.250000 0.000000
-  O 0.750000 0.250000 0.500000
-  O 0.750000 0.500000 0.000000
-  O 0.750000 0.500000 0.500000
-  O 0.750000 0.750000 0.000000
-  O 0.750000 0.750000 0.500000
-K_POINTS automatic
-  1 1 1 0 0 0
-CELL_PARAMETERS angstrom
-  11.816318 0.000000 -0.000000
-  -5.908155 10.233233 -0.000000
-  0.000000 0.000000 9.644677
\ No newline at end of file
diff --git a/notebooks/test/mp-1215/multiplicity.json b/notebooks/test/mp-1215/multiplicity.json
deleted file mode 100644
index 86035515..00000000
--- a/notebooks/test/mp-1215/multiplicity.json
+++ /dev/null
@@ -1,4 +0,0 @@
-{
-    "0": 2,
-    "2": 1
-}
\ No newline at end of file
diff --git a/notebooks/test/mp-1840/FDMNES/Ti/Ti_in.txt b/notebooks/test/mp-1840/FDMNES/Ti/Ti_in.txt
deleted file mode 100644
index f6422671..00000000
--- a/notebooks/test/mp-1840/FDMNES/Ti/Ti_in.txt
+++ /dev/null
@@ -1,59 +0,0 @@
-Filout
-  Ti
-
-Range
-  -5. 0.2 60.
-
-Radius
-  5.0
-
-Energpho
-
-Memory_save
-
-Quadrupole
-
-Spinorbit
-
-SCF
-
-Full_atom
-
-Perdew
-
-Crystal 
-5.1491 5.4591 9.1942 90.0 90.0 90.0
-  22 0.1379 0.4026 0.6290
-  22 0.6379 0.5974 0.8710
-  22 0.3621 0.9026 0.3710
-  22 0.8621 0.0974 0.1290
-  22 0.8621 0.5974 0.3710
-  22 0.3621 0.4026 0.1290
-  22 0.6379 0.0974 0.6290
-  22 0.1379 0.9026 0.8710
-  8 0.4647 0.3900 0.7303
-  8 0.9647 0.6100 0.7697
-  8 0.0353 0.8900 0.2697
-  8 0.5353 0.1100 0.2303
-  8 0.5353 0.6100 0.2697
-  8 0.0353 0.3900 0.2303
-  8 0.9647 0.1100 0.7303
-  8 0.4647 0.8900 0.7697
-  8 0.8166 0.8512 0.9895
-  8 0.3166 0.1488 0.5105
-  8 0.6834 0.3512 0.0105
-  8 0.1834 0.6488 0.4895
-  8 0.1834 0.1488 0.0105
-  8 0.6834 0.8512 0.4895
-  8 0.3166 0.6488 0.9895
-  8 0.8166 0.3512 0.5105
-
-Z_Absorber
-  22
-
-Edge 
-  K
-
-Convolution 
-
-End
\ No newline at end of file
diff --git a/notebooks/test/mp-1840/POSCAR b/notebooks/test/mp-1840/POSCAR
deleted file mode 100644
index a91327b3..00000000
--- a/notebooks/test/mp-1840/POSCAR
+++ /dev/null
@@ -1,32 +0,0 @@
-Ti8 O16
-1.0
-   5.1491190800000002    0.0000000000000000    0.0000000000000000
-   0.0000000000000000    5.4591221900000004    0.0000000000000000
-   0.0000000000000000    0.0000000000000000    9.1942032999999999
-Ti O
-8 16
-direct
-   0.1379105100000000    0.4025823800000000    0.6289694900000000 Ti
-   0.6379105100000000    0.5974176200000000    0.8710305100000000 Ti
-   0.3620894900000000    0.9025823800000000    0.3710305100000000 Ti
-   0.8620894900000000    0.0974176200000000    0.1289694900000000 Ti
-   0.8620894900000000    0.5974176200000000    0.3710305100000000 Ti
-   0.3620894900000000    0.4025823800000000    0.1289694900000000 Ti
-   0.6379105100000000    0.0974176200000000    0.6289694900000000 Ti
-   0.1379105100000000    0.9025823800000000    0.8710305100000000 Ti
-   0.4647101200000000    0.3899939800000000    0.7302900400000000 O
-   0.9647101200000000    0.6100060200000000    0.7697099600000000 O
-   0.0352898800000000    0.8899939800000001    0.2697099600000000 O
-   0.5352898800000000    0.1100060200000000    0.2302900400000000 O
-   0.5352898800000000    0.6100060200000000    0.2697099600000000 O
-   0.0352898800000000    0.3899939800000000    0.2302900400000000 O
-   0.9647101200000000    0.1100060200000000    0.7302900400000000 O
-   0.4647101200000000    0.8899939800000001    0.7697099600000000 O
-   0.8166313300000000    0.8511885900000000    0.9895205300000001 O
-   0.3166313300000000    0.1488114100000000    0.5104794700000000 O
-   0.6833686700000000    0.3511885900000000    0.0104794700000000 O
-   0.1833686700000000    0.6488114100000000    0.4895205300000000 O
-   0.1833686700000000    0.1488114100000000    0.0104794700000000 O
-   0.6833686700000000    0.8511885900000000    0.4895205300000000 O
-   0.3166313300000000    0.6488114100000000    0.9895205300000001 O
-   0.8166313300000000    0.3511885900000000    0.5104794700000000 O
diff --git a/notebooks/test/mp-1840/XSpectra/008_O/dipole1/weight.txt b/notebooks/test/mp-1840/XSpectra/008_O/dipole1/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-1840/XSpectra/008_O/dipole1/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-1840/XSpectra/008_O/dipole1/xanes.in b/notebooks/test/mp-1840/XSpectra/008_O/dipole1/xanes.in
deleted file mode 100644
index 4f1fbebf..00000000
--- a/notebooks/test/mp-1840/XSpectra/008_O/dipole1/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 2
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 1
-    xepsilon(2) = 0
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 3 0 0 0
diff --git a/notebooks/test/mp-1840/XSpectra/008_O/dipole2/weight.txt b/notebooks/test/mp-1840/XSpectra/008_O/dipole2/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-1840/XSpectra/008_O/dipole2/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-1840/XSpectra/008_O/dipole2/xanes.in b/notebooks/test/mp-1840/XSpectra/008_O/dipole2/xanes.in
deleted file mode 100644
index 31930714..00000000
--- a/notebooks/test/mp-1840/XSpectra/008_O/dipole2/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 2
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 1
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 3 0 0 0
diff --git a/notebooks/test/mp-1840/XSpectra/008_O/dipole3/weight.txt b/notebooks/test/mp-1840/XSpectra/008_O/dipole3/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-1840/XSpectra/008_O/dipole3/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-1840/XSpectra/008_O/dipole3/xanes.in b/notebooks/test/mp-1840/XSpectra/008_O/dipole3/xanes.in
deleted file mode 100644
index 8d279603..00000000
--- a/notebooks/test/mp-1840/XSpectra/008_O/dipole3/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 2
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 0
-    xepsilon(3) = 1
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 3 0 0 0
diff --git a/notebooks/test/mp-1840/XSpectra/008_O/es.in b/notebooks/test/mp-1840/XSpectra/008_O/es.in
deleted file mode 100644
index 828216ad..00000000
--- a/notebooks/test/mp-1840/XSpectra/008_O/es.in
+++ /dev/null
@@ -1,130 +0,0 @@
-&CONTROL
-  pseudo_dir = '../',
-  restart_mode = 'from_scratch',
-/
-&SYSTEM
-  degauss = 0.002,
-  ecutrho = 320,
-  ecutwfc = 40,
-  nspin = 1,
-  occupations = 'smearing',
-  smearing = 'gauss',
-  ibrav = 0,
-  nat = 96,
-  ntyp = 3,
-/
-&ELECTRONS
-  conv_thr = 9.6d-09,
-  mixing_beta = 0.4,
-/
-&IONS
-/
-&CELL
-/
-ATOMIC_SPECIES
-  O  15.9994 O.upf
-  O+  15.9994 O.fch.upf
-  Ti  47.8670 Ti.upf
-ATOMIC_POSITIONS crystal
-  Ti 0.068955 0.201291 0.628969
-  Ti 0.318955 0.298709 0.871031
-  Ti 0.181045 0.451291 0.371031
-  Ti 0.431045 0.048709 0.128969
-  Ti 0.431045 0.298709 0.371031
-  Ti 0.181045 0.201291 0.128969
-  Ti 0.318955 0.048709 0.628969
-  Ti 0.068955 0.451291 0.871031
-  Ti 0.068955 0.701291 0.628969
-  Ti 0.318955 0.798709 0.871031
-  Ti 0.181045 0.951291 0.371031
-  Ti 0.431045 0.548709 0.128969
-  Ti 0.431045 0.798709 0.371031
-  Ti 0.181045 0.701291 0.128969
-  Ti 0.318955 0.548709 0.628969
-  Ti 0.068955 0.951291 0.871031
-  Ti 0.568955 0.201291 0.628969
-  Ti 0.818955 0.298709 0.871031
-  Ti 0.681045 0.451291 0.371031
-  Ti 0.931045 0.048709 0.128969
-  Ti 0.931045 0.298709 0.371031
-  Ti 0.681045 0.201291 0.128969
-  Ti 0.818955 0.048709 0.628969
-  Ti 0.568955 0.451291 0.871031
-  Ti 0.568955 0.701291 0.628969
-  Ti 0.818955 0.798709 0.871031
-  Ti 0.681045 0.951291 0.371031
-  Ti 0.931045 0.548709 0.128969
-  Ti 0.931045 0.798709 0.371031
-  Ti 0.681045 0.701291 0.128969
-  Ti 0.818955 0.548709 0.628969
-  Ti 0.568955 0.951291 0.871031
-  O+ 0.232355 0.194997 0.730290
-  O 0.482355 0.305003 0.769710
-  O 0.017645 0.444997 0.269710
-  O 0.267645 0.055003 0.230290
-  O 0.267645 0.305003 0.269710
-  O 0.017645 0.194997 0.230290
-  O 0.482355 0.055003 0.730290
-  O 0.232355 0.444997 0.769710
-  O 0.408316 0.425594 0.989521
-  O 0.158316 0.074406 0.510479
-  O 0.341684 0.175594 0.010479
-  O 0.091684 0.324406 0.489521
-  O 0.091684 0.074406 0.010479
-  O 0.341684 0.425594 0.489521
-  O 0.158316 0.324406 0.989521
-  O 0.408316 0.175594 0.510479
-  O 0.232355 0.694997 0.730290
-  O 0.482355 0.805003 0.769710
-  O 0.017645 0.944997 0.269710
-  O 0.267645 0.555003 0.230290
-  O 0.267645 0.805003 0.269710
-  O 0.017645 0.694997 0.230290
-  O 0.482355 0.555003 0.730290
-  O 0.232355 0.944997 0.769710
-  O 0.408316 0.925594 0.989521
-  O 0.158316 0.574406 0.510479
-  O 0.341684 0.675594 0.010479
-  O 0.091684 0.824406 0.489521
-  O 0.091684 0.574406 0.010479
-  O 0.341684 0.925594 0.489521
-  O 0.158316 0.824406 0.989521
-  O 0.408316 0.675594 0.510479
-  O 0.732355 0.194997 0.730290
-  O 0.982355 0.305003 0.769710
-  O 0.517645 0.444997 0.269710
-  O 0.767645 0.055003 0.230290
-  O 0.767645 0.305003 0.269710
-  O 0.517645 0.194997 0.230290
-  O 0.982355 0.055003 0.730290
-  O 0.732355 0.444997 0.769710
-  O 0.908316 0.425594 0.989521
-  O 0.658316 0.074406 0.510479
-  O 0.841684 0.175594 0.010479
-  O 0.591684 0.324406 0.489521
-  O 0.591684 0.074406 0.010479
-  O 0.841684 0.425594 0.489521
-  O 0.658316 0.324406 0.989521
-  O 0.908316 0.175594 0.510479
-  O 0.732355 0.694997 0.730290
-  O 0.982355 0.805003 0.769710
-  O 0.517645 0.944997 0.269710
-  O 0.767645 0.555003 0.230290
-  O 0.767645 0.805003 0.269710
-  O 0.517645 0.694997 0.230290
-  O 0.982355 0.555003 0.730290
-  O 0.732355 0.944997 0.769710
-  O 0.908316 0.925594 0.989521
-  O 0.658316 0.574406 0.510479
-  O 0.841684 0.675594 0.010479
-  O 0.591684 0.824406 0.489521
-  O 0.591684 0.574406 0.010479
-  O 0.841684 0.925594 0.489521
-  O 0.658316 0.824406 0.989521
-  O 0.908316 0.675594 0.510479
-K_POINTS automatic
-  1 1 1 0 0 0
-CELL_PARAMETERS angstrom
-  10.298238 0.000000 0.000000
-  0.000000 10.918244 0.000000
-  0.000000 0.000000 9.194203
\ No newline at end of file
diff --git a/notebooks/test/mp-1840/XSpectra/016_O/dipole1/weight.txt b/notebooks/test/mp-1840/XSpectra/016_O/dipole1/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-1840/XSpectra/016_O/dipole1/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-1840/XSpectra/016_O/dipole1/xanes.in b/notebooks/test/mp-1840/XSpectra/016_O/dipole1/xanes.in
deleted file mode 100644
index 4f1fbebf..00000000
--- a/notebooks/test/mp-1840/XSpectra/016_O/dipole1/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 2
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 1
-    xepsilon(2) = 0
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 3 0 0 0
diff --git a/notebooks/test/mp-1840/XSpectra/016_O/dipole2/weight.txt b/notebooks/test/mp-1840/XSpectra/016_O/dipole2/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-1840/XSpectra/016_O/dipole2/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-1840/XSpectra/016_O/dipole2/xanes.in b/notebooks/test/mp-1840/XSpectra/016_O/dipole2/xanes.in
deleted file mode 100644
index 31930714..00000000
--- a/notebooks/test/mp-1840/XSpectra/016_O/dipole2/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 2
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 1
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 3 0 0 0
diff --git a/notebooks/test/mp-1840/XSpectra/016_O/dipole3/weight.txt b/notebooks/test/mp-1840/XSpectra/016_O/dipole3/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-1840/XSpectra/016_O/dipole3/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-1840/XSpectra/016_O/dipole3/xanes.in b/notebooks/test/mp-1840/XSpectra/016_O/dipole3/xanes.in
deleted file mode 100644
index 8d279603..00000000
--- a/notebooks/test/mp-1840/XSpectra/016_O/dipole3/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 2
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 0
-    xepsilon(3) = 1
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 3 0 0 0
diff --git a/notebooks/test/mp-1840/XSpectra/016_O/es.in b/notebooks/test/mp-1840/XSpectra/016_O/es.in
deleted file mode 100644
index 7c10118c..00000000
--- a/notebooks/test/mp-1840/XSpectra/016_O/es.in
+++ /dev/null
@@ -1,130 +0,0 @@
-&CONTROL
-  pseudo_dir = '../',
-  restart_mode = 'from_scratch',
-/
-&SYSTEM
-  degauss = 0.002,
-  ecutrho = 320,
-  ecutwfc = 40,
-  nspin = 1,
-  occupations = 'smearing',
-  smearing = 'gauss',
-  ibrav = 0,
-  nat = 96,
-  ntyp = 3,
-/
-&ELECTRONS
-  conv_thr = 9.6d-09,
-  mixing_beta = 0.4,
-/
-&IONS
-/
-&CELL
-/
-ATOMIC_SPECIES
-  O  15.9994 O.upf
-  O+  15.9994 O.fch.upf
-  Ti  47.8670 Ti.upf
-ATOMIC_POSITIONS crystal
-  Ti 0.068955 0.201291 0.628969
-  Ti 0.318955 0.298709 0.871031
-  Ti 0.181045 0.451291 0.371031
-  Ti 0.431045 0.048709 0.128969
-  Ti 0.431045 0.298709 0.371031
-  Ti 0.181045 0.201291 0.128969
-  Ti 0.318955 0.048709 0.628969
-  Ti 0.068955 0.451291 0.871031
-  Ti 0.068955 0.701291 0.628969
-  Ti 0.318955 0.798709 0.871031
-  Ti 0.181045 0.951291 0.371031
-  Ti 0.431045 0.548709 0.128969
-  Ti 0.431045 0.798709 0.371031
-  Ti 0.181045 0.701291 0.128969
-  Ti 0.318955 0.548709 0.628969
-  Ti 0.068955 0.951291 0.871031
-  Ti 0.568955 0.201291 0.628969
-  Ti 0.818955 0.298709 0.871031
-  Ti 0.681045 0.451291 0.371031
-  Ti 0.931045 0.048709 0.128969
-  Ti 0.931045 0.298709 0.371031
-  Ti 0.681045 0.201291 0.128969
-  Ti 0.818955 0.048709 0.628969
-  Ti 0.568955 0.451291 0.871031
-  Ti 0.568955 0.701291 0.628969
-  Ti 0.818955 0.798709 0.871031
-  Ti 0.681045 0.951291 0.371031
-  Ti 0.931045 0.548709 0.128969
-  Ti 0.931045 0.798709 0.371031
-  Ti 0.681045 0.701291 0.128969
-  Ti 0.818955 0.548709 0.628969
-  Ti 0.568955 0.951291 0.871031
-  O 0.232355 0.194997 0.730290
-  O 0.482355 0.305003 0.769710
-  O 0.017645 0.444997 0.269710
-  O 0.267645 0.055003 0.230290
-  O 0.267645 0.305003 0.269710
-  O 0.017645 0.194997 0.230290
-  O 0.482355 0.055003 0.730290
-  O 0.232355 0.444997 0.769710
-  O+ 0.408316 0.425594 0.989521
-  O 0.158316 0.074406 0.510479
-  O 0.341684 0.175594 0.010479
-  O 0.091684 0.324406 0.489521
-  O 0.091684 0.074406 0.010479
-  O 0.341684 0.425594 0.489521
-  O 0.158316 0.324406 0.989521
-  O 0.408316 0.175594 0.510479
-  O 0.232355 0.694997 0.730290
-  O 0.482355 0.805003 0.769710
-  O 0.017645 0.944997 0.269710
-  O 0.267645 0.555003 0.230290
-  O 0.267645 0.805003 0.269710
-  O 0.017645 0.694997 0.230290
-  O 0.482355 0.555003 0.730290
-  O 0.232355 0.944997 0.769710
-  O 0.408316 0.925594 0.989521
-  O 0.158316 0.574406 0.510479
-  O 0.341684 0.675594 0.010479
-  O 0.091684 0.824406 0.489521
-  O 0.091684 0.574406 0.010479
-  O 0.341684 0.925594 0.489521
-  O 0.158316 0.824406 0.989521
-  O 0.408316 0.675594 0.510479
-  O 0.732355 0.194997 0.730290
-  O 0.982355 0.305003 0.769710
-  O 0.517645 0.444997 0.269710
-  O 0.767645 0.055003 0.230290
-  O 0.767645 0.305003 0.269710
-  O 0.517645 0.194997 0.230290
-  O 0.982355 0.055003 0.730290
-  O 0.732355 0.444997 0.769710
-  O 0.908316 0.425594 0.989521
-  O 0.658316 0.074406 0.510479
-  O 0.841684 0.175594 0.010479
-  O 0.591684 0.324406 0.489521
-  O 0.591684 0.074406 0.010479
-  O 0.841684 0.425594 0.489521
-  O 0.658316 0.324406 0.989521
-  O 0.908316 0.175594 0.510479
-  O 0.732355 0.694997 0.730290
-  O 0.982355 0.805003 0.769710
-  O 0.517645 0.944997 0.269710
-  O 0.767645 0.555003 0.230290
-  O 0.767645 0.805003 0.269710
-  O 0.517645 0.694997 0.230290
-  O 0.982355 0.555003 0.730290
-  O 0.732355 0.944997 0.769710
-  O 0.908316 0.925594 0.989521
-  O 0.658316 0.574406 0.510479
-  O 0.841684 0.675594 0.010479
-  O 0.591684 0.824406 0.489521
-  O 0.591684 0.574406 0.010479
-  O 0.841684 0.925594 0.489521
-  O 0.658316 0.824406 0.989521
-  O 0.908316 0.675594 0.510479
-K_POINTS automatic
-  1 1 1 0 0 0
-CELL_PARAMETERS angstrom
-  10.298238 0.000000 0.000000
-  0.000000 10.918244 0.000000
-  0.000000 0.000000 9.194203
\ No newline at end of file
diff --git a/notebooks/test/mp-1840/XSpectra/GS/gs.in b/notebooks/test/mp-1840/XSpectra/GS/gs.in
deleted file mode 100644
index 505a3837..00000000
--- a/notebooks/test/mp-1840/XSpectra/GS/gs.in
+++ /dev/null
@@ -1,129 +0,0 @@
-&CONTROL
-  pseudo_dir = '../',
-  restart_mode = 'from_scratch',
-/
-&SYSTEM
-  degauss = 0.002,
-  ecutrho = 320,
-  ecutwfc = 40,
-  nspin = 1,
-  occupations = 'smearing',
-  smearing = 'gauss',
-  ibrav = 0,
-  nat = 96,
-  ntyp = 2,
-/
-&ELECTRONS
-  conv_thr = 9.6d-09,
-  mixing_beta = 0.4,
-/
-&IONS
-/
-&CELL
-/
-ATOMIC_SPECIES
-  O  15.9994 O.upf
-  Ti  47.8670 Ti.upf
-ATOMIC_POSITIONS crystal
-  Ti 0.068955 0.201291 0.628969
-  Ti 0.318955 0.298709 0.871031
-  Ti 0.181045 0.451291 0.371031
-  Ti 0.431045 0.048709 0.128969
-  Ti 0.431045 0.298709 0.371031
-  Ti 0.181045 0.201291 0.128969
-  Ti 0.318955 0.048709 0.628969
-  Ti 0.068955 0.451291 0.871031
-  Ti 0.068955 0.701291 0.628969
-  Ti 0.318955 0.798709 0.871031
-  Ti 0.181045 0.951291 0.371031
-  Ti 0.431045 0.548709 0.128969
-  Ti 0.431045 0.798709 0.371031
-  Ti 0.181045 0.701291 0.128969
-  Ti 0.318955 0.548709 0.628969
-  Ti 0.068955 0.951291 0.871031
-  Ti 0.568955 0.201291 0.628969
-  Ti 0.818955 0.298709 0.871031
-  Ti 0.681045 0.451291 0.371031
-  Ti 0.931045 0.048709 0.128969
-  Ti 0.931045 0.298709 0.371031
-  Ti 0.681045 0.201291 0.128969
-  Ti 0.818955 0.048709 0.628969
-  Ti 0.568955 0.451291 0.871031
-  Ti 0.568955 0.701291 0.628969
-  Ti 0.818955 0.798709 0.871031
-  Ti 0.681045 0.951291 0.371031
-  Ti 0.931045 0.548709 0.128969
-  Ti 0.931045 0.798709 0.371031
-  Ti 0.681045 0.701291 0.128969
-  Ti 0.818955 0.548709 0.628969
-  Ti 0.568955 0.951291 0.871031
-  O 0.232355 0.194997 0.730290
-  O 0.482355 0.305003 0.769710
-  O 0.017645 0.444997 0.269710
-  O 0.267645 0.055003 0.230290
-  O 0.267645 0.305003 0.269710
-  O 0.017645 0.194997 0.230290
-  O 0.482355 0.055003 0.730290
-  O 0.232355 0.444997 0.769710
-  O 0.408316 0.425594 0.989521
-  O 0.158316 0.074406 0.510479
-  O 0.341684 0.175594 0.010479
-  O 0.091684 0.324406 0.489521
-  O 0.091684 0.074406 0.010479
-  O 0.341684 0.425594 0.489521
-  O 0.158316 0.324406 0.989521
-  O 0.408316 0.175594 0.510479
-  O 0.232355 0.694997 0.730290
-  O 0.482355 0.805003 0.769710
-  O 0.017645 0.944997 0.269710
-  O 0.267645 0.555003 0.230290
-  O 0.267645 0.805003 0.269710
-  O 0.017645 0.694997 0.230290
-  O 0.482355 0.555003 0.730290
-  O 0.232355 0.944997 0.769710
-  O 0.408316 0.925594 0.989521
-  O 0.158316 0.574406 0.510479
-  O 0.341684 0.675594 0.010479
-  O 0.091684 0.824406 0.489521
-  O 0.091684 0.574406 0.010479
-  O 0.341684 0.925594 0.489521
-  O 0.158316 0.824406 0.989521
-  O 0.408316 0.675594 0.510479
-  O 0.732355 0.194997 0.730290
-  O 0.982355 0.305003 0.769710
-  O 0.517645 0.444997 0.269710
-  O 0.767645 0.055003 0.230290
-  O 0.767645 0.305003 0.269710
-  O 0.517645 0.194997 0.230290
-  O 0.982355 0.055003 0.730290
-  O 0.732355 0.444997 0.769710
-  O 0.908316 0.425594 0.989521
-  O 0.658316 0.074406 0.510479
-  O 0.841684 0.175594 0.010479
-  O 0.591684 0.324406 0.489521
-  O 0.591684 0.074406 0.010479
-  O 0.841684 0.425594 0.489521
-  O 0.658316 0.324406 0.989521
-  O 0.908316 0.175594 0.510479
-  O 0.732355 0.694997 0.730290
-  O 0.982355 0.805003 0.769710
-  O 0.517645 0.944997 0.269710
-  O 0.767645 0.555003 0.230290
-  O 0.767645 0.805003 0.269710
-  O 0.517645 0.694997 0.230290
-  O 0.982355 0.555003 0.730290
-  O 0.732355 0.944997 0.769710
-  O 0.908316 0.925594 0.989521
-  O 0.658316 0.574406 0.510479
-  O 0.841684 0.675594 0.010479
-  O 0.591684 0.824406 0.489521
-  O 0.591684 0.574406 0.010479
-  O 0.841684 0.925594 0.489521
-  O 0.658316 0.824406 0.989521
-  O 0.908316 0.675594 0.510479
-K_POINTS automatic
-  1 1 1 0 0 0
-CELL_PARAMETERS angstrom
-  10.298238 0.000000 0.000000
-  0.000000 10.918244 0.000000
-  0.000000 0.000000 9.194203
\ No newline at end of file
diff --git a/notebooks/test/mp-1840/multiplicity.json b/notebooks/test/mp-1840/multiplicity.json
deleted file mode 100644
index f4f65438..00000000
--- a/notebooks/test/mp-1840/multiplicity.json
+++ /dev/null
@@ -1,5 +0,0 @@
-{
-    "0": 8,
-    "8": 8,
-    "16": 8
-}
\ No newline at end of file
diff --git a/notebooks/test/mp-2657/FDMNES/Ti/Ti_in.txt b/notebooks/test/mp-2657/FDMNES/Ti/Ti_in.txt
deleted file mode 100644
index 9ef27ea6..00000000
--- a/notebooks/test/mp-2657/FDMNES/Ti/Ti_in.txt
+++ /dev/null
@@ -1,47 +0,0 @@
-Filout
-  Ti
-
-Range
-  -5. 0.2 60.
-
-Radius
-  5.0
-
-Energpho
-
-Memory_save
-
-Quadrupole
-
-Spinorbit
-
-SCF
-
-Full_atom
-
-Perdew
-
-Crystal 
-5.4695 5.4695 5.4695 114.5 107.0 107.0
-  22 0.5000 0.7500 0.7500
-  22 0.5000 0.2500 0.2500
-  22 -0.0000 0.0000 0.5000
-  22 -0.0000 0.5000 0.0000
-  8 0.3043 0.3046 0.5003
-  8 0.1952 0.2496 0.9457
-  8 0.3043 0.8040 -0.0003
-  8 0.8039 0.2496 0.5543
-  8 0.1961 0.7504 0.4457
-  8 0.8048 0.7504 0.0543
-  8 0.6957 0.1960 0.0003
-  8 0.6957 0.6954 0.4997
-
-Z_Absorber
-  22
-
-Edge 
-  K
-
-Convolution 
-
-End
\ No newline at end of file
diff --git a/notebooks/test/mp-2657/POSCAR b/notebooks/test/mp-2657/POSCAR
deleted file mode 100644
index 0a3e4dd0..00000000
--- a/notebooks/test/mp-2657/POSCAR
+++ /dev/null
@@ -1,20 +0,0 @@
-Ti4 O8
-1.0
-  -2.9592170600000003    3.2526758899999999    3.2524739399999998
-   2.9592133199999999   -3.2526825399999999    3.2524762300000001
-   2.9592138000000001    3.2526785899999999   -3.2524795800000001
-Ti O
-4 8
-direct
-   0.4999980800000000    0.7499929100000000    0.7499954999999990 Ti
-   0.5000028200000000    0.2500040800000000    0.2500015100000000 Ti
-  -0.0000000600000000    0.0000008600000000    0.5000008600000000 Ti
-  -0.0000005100000000    0.5000017700000000    0.0000020700000000 Ti
-   0.3043208100000000    0.3046250600000000    0.5003027800000001 O
-   0.1952422100000000    0.2495812500000000    0.9456611200000000 O
-   0.3043207400000000    0.8040180900000000   -0.0003027500000000 O
-   0.8039195700000000    0.2495807500000000    0.5543392500000001 O
-   0.1960800400000000    0.7504182200000000    0.4456596300000000 O
-   0.8047576000000000    0.7504175000000000    0.0543383900000000 O
-   0.6956796100000000    0.1959830500000000    0.0003038900000000 O
-   0.6956790900000001    0.6953754500000000    0.4996977600000000 O
diff --git a/notebooks/test/mp-2657/XSpectra/004_O/dipole1/weight.txt b/notebooks/test/mp-2657/XSpectra/004_O/dipole1/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-2657/XSpectra/004_O/dipole1/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-2657/XSpectra/004_O/dipole1/xanes.in b/notebooks/test/mp-2657/XSpectra/004_O/dipole1/xanes.in
deleted file mode 100644
index 4f1fbebf..00000000
--- a/notebooks/test/mp-2657/XSpectra/004_O/dipole1/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 2
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 1
-    xepsilon(2) = 0
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 3 0 0 0
diff --git a/notebooks/test/mp-2657/XSpectra/004_O/dipole2/weight.txt b/notebooks/test/mp-2657/XSpectra/004_O/dipole2/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-2657/XSpectra/004_O/dipole2/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-2657/XSpectra/004_O/dipole2/xanes.in b/notebooks/test/mp-2657/XSpectra/004_O/dipole2/xanes.in
deleted file mode 100644
index 31930714..00000000
--- a/notebooks/test/mp-2657/XSpectra/004_O/dipole2/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 2
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 1
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 3 0 0 0
diff --git a/notebooks/test/mp-2657/XSpectra/004_O/dipole3/weight.txt b/notebooks/test/mp-2657/XSpectra/004_O/dipole3/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-2657/XSpectra/004_O/dipole3/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-2657/XSpectra/004_O/dipole3/xanes.in b/notebooks/test/mp-2657/XSpectra/004_O/dipole3/xanes.in
deleted file mode 100644
index 8d279603..00000000
--- a/notebooks/test/mp-2657/XSpectra/004_O/dipole3/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 2
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 0
-    xepsilon(3) = 1
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 3 0 0 0
diff --git a/notebooks/test/mp-2657/XSpectra/004_O/es.in b/notebooks/test/mp-2657/XSpectra/004_O/es.in
deleted file mode 100644
index 53b8b2bb..00000000
--- a/notebooks/test/mp-2657/XSpectra/004_O/es.in
+++ /dev/null
@@ -1,130 +0,0 @@
-&CONTROL
-  pseudo_dir = '../',
-  restart_mode = 'from_scratch',
-/
-&SYSTEM
-  degauss = 0.002,
-  ecutrho = 320,
-  ecutwfc = 40,
-  nspin = 1,
-  occupations = 'smearing',
-  smearing = 'gauss',
-  ibrav = 0,
-  nat = 96,
-  ntyp = 3,
-/
-&ELECTRONS
-  conv_thr = 9.6d-09,
-  mixing_beta = 0.4,
-/
-&IONS
-/
-&CELL
-/
-ATOMIC_SPECIES
-  O  15.9994 O.upf
-  O+  15.9994 O.fch.upf
-  Ti  47.8670 Ti.upf
-ATOMIC_POSITIONS crystal
-  Ti 0.249999 0.374996 0.374998
-  Ti 0.250001 0.125002 0.125001
-  Ti -0.000000 0.000000 0.250000
-  Ti -0.000000 0.250001 0.000001
-  Ti 0.249999 0.374996 0.874998
-  Ti 0.250001 0.125002 0.625001
-  Ti -0.000000 0.000000 0.750000
-  Ti -0.000000 0.250001 0.500001
-  Ti 0.249999 0.874996 0.374998
-  Ti 0.250001 0.625002 0.125001
-  Ti -0.000000 0.500000 0.250000
-  Ti -0.000000 0.750001 0.000001
-  Ti 0.249999 0.874996 0.874998
-  Ti 0.250001 0.625002 0.625001
-  Ti -0.000000 0.500000 0.750000
-  Ti -0.000000 0.750001 0.500001
-  Ti 0.749999 0.374996 0.374998
-  Ti 0.750001 0.125002 0.125001
-  Ti 0.500000 0.000000 0.250000
-  Ti 0.500000 0.250001 0.000001
-  Ti 0.749999 0.374996 0.874998
-  Ti 0.750001 0.125002 0.625001
-  Ti 0.500000 0.000000 0.750000
-  Ti 0.500000 0.250001 0.500001
-  Ti 0.749999 0.874996 0.374998
-  Ti 0.750001 0.625002 0.125001
-  Ti 0.500000 0.500000 0.250000
-  Ti 0.500000 0.750001 0.000001
-  Ti 0.749999 0.874996 0.874998
-  Ti 0.750001 0.625002 0.625001
-  Ti 0.500000 0.500000 0.750000
-  Ti 0.500000 0.750001 0.500001
-  O+ 0.152160 0.152313 0.250151
-  O 0.097621 0.124791 0.472831
-  O 0.152160 0.402009 -0.000151
-  O 0.401960 0.124790 0.277170
-  O 0.098040 0.375209 0.222830
-  O 0.402379 0.375209 0.027169
-  O 0.347840 0.097992 0.000152
-  O 0.347840 0.347688 0.249849
-  O 0.152160 0.152313 0.750151
-  O 0.097621 0.124791 0.972831
-  O 0.152160 0.402009 0.499849
-  O 0.401960 0.124790 0.777170
-  O 0.098040 0.375209 0.722830
-  O 0.402379 0.375209 0.527169
-  O 0.347840 0.097992 0.500152
-  O 0.347840 0.347688 0.749849
-  O 0.152160 0.652313 0.250151
-  O 0.097621 0.624791 0.472831
-  O 0.152160 0.902009 -0.000151
-  O 0.401960 0.624790 0.277170
-  O 0.098040 0.875209 0.222830
-  O 0.402379 0.875209 0.027169
-  O 0.347840 0.597992 0.000152
-  O 0.347840 0.847688 0.249849
-  O 0.152160 0.652313 0.750151
-  O 0.097621 0.624791 0.972831
-  O 0.152160 0.902009 0.499849
-  O 0.401960 0.624790 0.777170
-  O 0.098040 0.875209 0.722830
-  O 0.402379 0.875209 0.527169
-  O 0.347840 0.597992 0.500152
-  O 0.347840 0.847688 0.749849
-  O 0.652160 0.152313 0.250151
-  O 0.597621 0.124791 0.472831
-  O 0.652160 0.402009 -0.000151
-  O 0.901960 0.124790 0.277170
-  O 0.598040 0.375209 0.222830
-  O 0.902379 0.375209 0.027169
-  O 0.847840 0.097992 0.000152
-  O 0.847840 0.347688 0.249849
-  O 0.652160 0.152313 0.750151
-  O 0.597621 0.124791 0.972831
-  O 0.652160 0.402009 0.499849
-  O 0.901960 0.124790 0.777170
-  O 0.598040 0.375209 0.722830
-  O 0.902379 0.375209 0.527169
-  O 0.847840 0.097992 0.500152
-  O 0.847840 0.347688 0.749849
-  O 0.652160 0.652313 0.250151
-  O 0.597621 0.624791 0.472831
-  O 0.652160 0.902009 -0.000151
-  O 0.901960 0.624790 0.277170
-  O 0.598040 0.875209 0.222830
-  O 0.902379 0.875209 0.027169
-  O 0.847840 0.597992 0.000152
-  O 0.847840 0.847688 0.249849
-  O 0.652160 0.652313 0.750151
-  O 0.597621 0.624791 0.972831
-  O 0.652160 0.902009 0.499849
-  O 0.901960 0.624790 0.777170
-  O 0.598040 0.875209 0.722830
-  O 0.902379 0.875209 0.527169
-  O 0.847840 0.597992 0.500152
-  O 0.847840 0.847688 0.749849
-K_POINTS automatic
-  1 1 1 0 0 0
-CELL_PARAMETERS angstrom
-  -5.918434 6.505352 6.504948
-  5.918427 -6.505365 6.504952
-  5.918428 6.505357 -6.504959
\ No newline at end of file
diff --git a/notebooks/test/mp-2657/XSpectra/GS/gs.in b/notebooks/test/mp-2657/XSpectra/GS/gs.in
deleted file mode 100644
index 154a9b18..00000000
--- a/notebooks/test/mp-2657/XSpectra/GS/gs.in
+++ /dev/null
@@ -1,129 +0,0 @@
-&CONTROL
-  pseudo_dir = '../',
-  restart_mode = 'from_scratch',
-/
-&SYSTEM
-  degauss = 0.002,
-  ecutrho = 320,
-  ecutwfc = 40,
-  nspin = 1,
-  occupations = 'smearing',
-  smearing = 'gauss',
-  ibrav = 0,
-  nat = 96,
-  ntyp = 2,
-/
-&ELECTRONS
-  conv_thr = 9.6d-09,
-  mixing_beta = 0.4,
-/
-&IONS
-/
-&CELL
-/
-ATOMIC_SPECIES
-  O  15.9994 O.upf
-  Ti  47.8670 Ti.upf
-ATOMIC_POSITIONS crystal
-  Ti 0.249999 0.374996 0.374998
-  Ti 0.250001 0.125002 0.125001
-  Ti -0.000000 0.000000 0.250000
-  Ti -0.000000 0.250001 0.000001
-  Ti 0.249999 0.374996 0.874998
-  Ti 0.250001 0.125002 0.625001
-  Ti -0.000000 0.000000 0.750000
-  Ti -0.000000 0.250001 0.500001
-  Ti 0.249999 0.874996 0.374998
-  Ti 0.250001 0.625002 0.125001
-  Ti -0.000000 0.500000 0.250000
-  Ti -0.000000 0.750001 0.000001
-  Ti 0.249999 0.874996 0.874998
-  Ti 0.250001 0.625002 0.625001
-  Ti -0.000000 0.500000 0.750000
-  Ti -0.000000 0.750001 0.500001
-  Ti 0.749999 0.374996 0.374998
-  Ti 0.750001 0.125002 0.125001
-  Ti 0.500000 0.000000 0.250000
-  Ti 0.500000 0.250001 0.000001
-  Ti 0.749999 0.374996 0.874998
-  Ti 0.750001 0.125002 0.625001
-  Ti 0.500000 0.000000 0.750000
-  Ti 0.500000 0.250001 0.500001
-  Ti 0.749999 0.874996 0.374998
-  Ti 0.750001 0.625002 0.125001
-  Ti 0.500000 0.500000 0.250000
-  Ti 0.500000 0.750001 0.000001
-  Ti 0.749999 0.874996 0.874998
-  Ti 0.750001 0.625002 0.625001
-  Ti 0.500000 0.500000 0.750000
-  Ti 0.500000 0.750001 0.500001
-  O 0.152160 0.152313 0.250151
-  O 0.097621 0.124791 0.472831
-  O 0.152160 0.402009 -0.000151
-  O 0.401960 0.124790 0.277170
-  O 0.098040 0.375209 0.222830
-  O 0.402379 0.375209 0.027169
-  O 0.347840 0.097992 0.000152
-  O 0.347840 0.347688 0.249849
-  O 0.152160 0.152313 0.750151
-  O 0.097621 0.124791 0.972831
-  O 0.152160 0.402009 0.499849
-  O 0.401960 0.124790 0.777170
-  O 0.098040 0.375209 0.722830
-  O 0.402379 0.375209 0.527169
-  O 0.347840 0.097992 0.500152
-  O 0.347840 0.347688 0.749849
-  O 0.152160 0.652313 0.250151
-  O 0.097621 0.624791 0.472831
-  O 0.152160 0.902009 -0.000151
-  O 0.401960 0.624790 0.277170
-  O 0.098040 0.875209 0.222830
-  O 0.402379 0.875209 0.027169
-  O 0.347840 0.597992 0.000152
-  O 0.347840 0.847688 0.249849
-  O 0.152160 0.652313 0.750151
-  O 0.097621 0.624791 0.972831
-  O 0.152160 0.902009 0.499849
-  O 0.401960 0.624790 0.777170
-  O 0.098040 0.875209 0.722830
-  O 0.402379 0.875209 0.527169
-  O 0.347840 0.597992 0.500152
-  O 0.347840 0.847688 0.749849
-  O 0.652160 0.152313 0.250151
-  O 0.597621 0.124791 0.472831
-  O 0.652160 0.402009 -0.000151
-  O 0.901960 0.124790 0.277170
-  O 0.598040 0.375209 0.222830
-  O 0.902379 0.375209 0.027169
-  O 0.847840 0.097992 0.000152
-  O 0.847840 0.347688 0.249849
-  O 0.652160 0.152313 0.750151
-  O 0.597621 0.124791 0.972831
-  O 0.652160 0.402009 0.499849
-  O 0.901960 0.124790 0.777170
-  O 0.598040 0.375209 0.722830
-  O 0.902379 0.375209 0.527169
-  O 0.847840 0.097992 0.500152
-  O 0.847840 0.347688 0.749849
-  O 0.652160 0.652313 0.250151
-  O 0.597621 0.624791 0.472831
-  O 0.652160 0.902009 -0.000151
-  O 0.901960 0.624790 0.277170
-  O 0.598040 0.875209 0.222830
-  O 0.902379 0.875209 0.027169
-  O 0.847840 0.597992 0.000152
-  O 0.847840 0.847688 0.249849
-  O 0.652160 0.652313 0.750151
-  O 0.597621 0.624791 0.972831
-  O 0.652160 0.902009 0.499849
-  O 0.901960 0.624790 0.777170
-  O 0.598040 0.875209 0.722830
-  O 0.902379 0.875209 0.527169
-  O 0.847840 0.597992 0.500152
-  O 0.847840 0.847688 0.749849
-K_POINTS automatic
-  1 1 1 0 0 0
-CELL_PARAMETERS angstrom
-  -5.918434 6.505352 6.504948
-  5.918427 -6.505365 6.504952
-  5.918428 6.505357 -6.504959
\ No newline at end of file
diff --git a/notebooks/test/mp-2657/multiplicity.json b/notebooks/test/mp-2657/multiplicity.json
deleted file mode 100644
index c22d7a18..00000000
--- a/notebooks/test/mp-2657/multiplicity.json
+++ /dev/null
@@ -1,4 +0,0 @@
-{
-    "0": 4,
-    "4": 8
-}
\ No newline at end of file
diff --git a/notebooks/test/mp-2664/FDMNES/Ti/Ti_in.txt b/notebooks/test/mp-2664/FDMNES/Ti/Ti_in.txt
deleted file mode 100644
index 47bf60b8..00000000
--- a/notebooks/test/mp-2664/FDMNES/Ti/Ti_in.txt
+++ /dev/null
@@ -1,37 +0,0 @@
-Filout
-  Ti
-
-Range
-  -5. 0.2 60.
-
-Radius
-  5.0
-
-Energpho
-
-Memory_save
-
-Quadrupole
-
-Spinorbit
-
-SCF
-
-Full_atom
-
-Perdew
-
-Crystal 
-3.0330 3.0330 3.0330 60.0 60.0 60.0
-  22 0.0000 0.0000 0.0000
-  8 0.5000 0.5000 0.5000
-
-Z_Absorber
-  22
-
-Edge 
-  K
-
-Convolution 
-
-End
\ No newline at end of file
diff --git a/notebooks/test/mp-2664/POSCAR b/notebooks/test/mp-2664/POSCAR
deleted file mode 100644
index 65d2a962..00000000
--- a/notebooks/test/mp-2664/POSCAR
+++ /dev/null
@@ -1,10 +0,0 @@
-Ti1 O1
-1.0
-  -2.1446850000000000   -2.1446850000000000    0.0000000000000000
-  -2.1446850000000000    0.0000000000000000   -2.1446850000000000
-   0.0000000000000000   -2.1446850000000000   -2.1446850000000000
-Ti O
-1 1
-direct
-   0.0000000000000000    0.0000000000000000    0.0000000000000000 Ti
-   0.5000000000000000    0.5000000000000000    0.5000000000000000 O
diff --git a/notebooks/test/mp-2664/XSpectra/001_O/dipole1/weight.txt b/notebooks/test/mp-2664/XSpectra/001_O/dipole1/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-2664/XSpectra/001_O/dipole1/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-2664/XSpectra/001_O/dipole1/xanes.in b/notebooks/test/mp-2664/XSpectra/001_O/dipole1/xanes.in
deleted file mode 100644
index 1f27f91a..00000000
--- a/notebooks/test/mp-2664/XSpectra/001_O/dipole1/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 2
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 1
-    xepsilon(2) = 0
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-4 4 4 0 0 0
diff --git a/notebooks/test/mp-2664/XSpectra/001_O/dipole2/weight.txt b/notebooks/test/mp-2664/XSpectra/001_O/dipole2/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-2664/XSpectra/001_O/dipole2/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-2664/XSpectra/001_O/dipole2/xanes.in b/notebooks/test/mp-2664/XSpectra/001_O/dipole2/xanes.in
deleted file mode 100644
index a4dd6518..00000000
--- a/notebooks/test/mp-2664/XSpectra/001_O/dipole2/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 2
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 1
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-4 4 4 0 0 0
diff --git a/notebooks/test/mp-2664/XSpectra/001_O/dipole3/weight.txt b/notebooks/test/mp-2664/XSpectra/001_O/dipole3/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-2664/XSpectra/001_O/dipole3/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-2664/XSpectra/001_O/dipole3/xanes.in b/notebooks/test/mp-2664/XSpectra/001_O/dipole3/xanes.in
deleted file mode 100644
index 064c24c7..00000000
--- a/notebooks/test/mp-2664/XSpectra/001_O/dipole3/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 2
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 0
-    xepsilon(3) = 1
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-4 4 4 0 0 0
diff --git a/notebooks/test/mp-2664/XSpectra/001_O/es.in b/notebooks/test/mp-2664/XSpectra/001_O/es.in
deleted file mode 100644
index d953d8b0..00000000
--- a/notebooks/test/mp-2664/XSpectra/001_O/es.in
+++ /dev/null
@@ -1,88 +0,0 @@
-&CONTROL
-  pseudo_dir = '../',
-  restart_mode = 'from_scratch',
-/
-&SYSTEM
-  degauss = 0.002,
-  ecutrho = 320,
-  ecutwfc = 40,
-  nspin = 1,
-  occupations = 'smearing',
-  smearing = 'gauss',
-  ibrav = 0,
-  nat = 54,
-  ntyp = 3,
-/
-&ELECTRONS
-  conv_thr = 5.4d-09,
-  mixing_beta = 0.4,
-/
-&IONS
-/
-&CELL
-/
-ATOMIC_SPECIES
-  O  15.9994 O.upf
-  O+  15.9994 O.fch.upf
-  Ti  47.8670 Ti.upf
-ATOMIC_POSITIONS crystal
-  Ti 0.000000 0.000000 0.000000
-  Ti -0.000000 0.000000 0.333333
-  Ti -0.000000 0.000000 0.666667
-  Ti -0.000000 0.333333 0.000000
-  Ti -0.000000 0.333333 0.333333
-  Ti -0.000000 0.333333 0.666667
-  Ti -0.000000 0.666667 0.000000
-  Ti -0.000000 0.666667 0.333333
-  Ti -0.000000 0.666667 0.666667
-  Ti 0.333333 -0.000000 0.000000
-  Ti 0.333333 -0.000000 0.333333
-  Ti 0.333333 -0.000000 0.666667
-  Ti 0.333333 0.333333 0.000000
-  Ti 0.333333 0.333333 0.333333
-  Ti 0.333333 0.333333 0.666667
-  Ti 0.333333 0.666667 0.000000
-  Ti 0.333333 0.666667 0.333333
-  Ti 0.333333 0.666667 0.666667
-  Ti 0.666667 -0.000000 0.000000
-  Ti 0.666667 -0.000000 0.333333
-  Ti 0.666667 -0.000000 0.666667
-  Ti 0.666667 0.333333 0.000000
-  Ti 0.666667 0.333333 0.333333
-  Ti 0.666667 0.333333 0.666667
-  Ti 0.666667 0.666667 0.000000
-  Ti 0.666667 0.666667 0.333333
-  Ti 0.666667 0.666667 0.666667
-  O+ 0.166667 0.166667 0.166667
-  O 0.166667 0.166667 0.500000
-  O 0.166667 0.166667 0.833333
-  O 0.166667 0.500000 0.166667
-  O 0.166667 0.500000 0.500000
-  O 0.166667 0.500000 0.833333
-  O 0.166667 0.833333 0.166667
-  O 0.166667 0.833333 0.500000
-  O 0.166667 0.833333 0.833333
-  O 0.500000 0.166667 0.166667
-  O 0.500000 0.166667 0.500000
-  O 0.500000 0.166667 0.833333
-  O 0.500000 0.500000 0.166667
-  O 0.500000 0.500000 0.500000
-  O 0.500000 0.500000 0.833333
-  O 0.500000 0.833333 0.166667
-  O 0.500000 0.833333 0.500000
-  O 0.500000 0.833333 0.833333
-  O 0.833333 0.166667 0.166667
-  O 0.833333 0.166667 0.500000
-  O 0.833333 0.166667 0.833333
-  O 0.833333 0.500000 0.166667
-  O 0.833333 0.500000 0.500000
-  O 0.833333 0.500000 0.833333
-  O 0.833333 0.833333 0.166667
-  O 0.833333 0.833333 0.500000
-  O 0.833333 0.833333 0.833333
-K_POINTS automatic
-  1 1 1 0 0 0
-CELL_PARAMETERS angstrom
-  -6.434055 -6.434055 0.000000
-  -6.434055 0.000000 -6.434055
-  0.000000 -6.434055 -6.434055
\ No newline at end of file
diff --git a/notebooks/test/mp-2664/XSpectra/GS/gs.in b/notebooks/test/mp-2664/XSpectra/GS/gs.in
deleted file mode 100644
index 44737cd1..00000000
--- a/notebooks/test/mp-2664/XSpectra/GS/gs.in
+++ /dev/null
@@ -1,87 +0,0 @@
-&CONTROL
-  pseudo_dir = '../',
-  restart_mode = 'from_scratch',
-/
-&SYSTEM
-  degauss = 0.002,
-  ecutrho = 320,
-  ecutwfc = 40,
-  nspin = 1,
-  occupations = 'smearing',
-  smearing = 'gauss',
-  ibrav = 0,
-  nat = 54,
-  ntyp = 2,
-/
-&ELECTRONS
-  conv_thr = 5.4d-09,
-  mixing_beta = 0.4,
-/
-&IONS
-/
-&CELL
-/
-ATOMIC_SPECIES
-  O  15.9994 O.upf
-  Ti  47.8670 Ti.upf
-ATOMIC_POSITIONS crystal
-  Ti 0.000000 0.000000 0.000000
-  Ti -0.000000 0.000000 0.333333
-  Ti -0.000000 0.000000 0.666667
-  Ti -0.000000 0.333333 0.000000
-  Ti -0.000000 0.333333 0.333333
-  Ti -0.000000 0.333333 0.666667
-  Ti -0.000000 0.666667 0.000000
-  Ti -0.000000 0.666667 0.333333
-  Ti -0.000000 0.666667 0.666667
-  Ti 0.333333 -0.000000 0.000000
-  Ti 0.333333 -0.000000 0.333333
-  Ti 0.333333 -0.000000 0.666667
-  Ti 0.333333 0.333333 0.000000
-  Ti 0.333333 0.333333 0.333333
-  Ti 0.333333 0.333333 0.666667
-  Ti 0.333333 0.666667 0.000000
-  Ti 0.333333 0.666667 0.333333
-  Ti 0.333333 0.666667 0.666667
-  Ti 0.666667 -0.000000 0.000000
-  Ti 0.666667 -0.000000 0.333333
-  Ti 0.666667 -0.000000 0.666667
-  Ti 0.666667 0.333333 0.000000
-  Ti 0.666667 0.333333 0.333333
-  Ti 0.666667 0.333333 0.666667
-  Ti 0.666667 0.666667 0.000000
-  Ti 0.666667 0.666667 0.333333
-  Ti 0.666667 0.666667 0.666667
-  O 0.166667 0.166667 0.166667
-  O 0.166667 0.166667 0.500000
-  O 0.166667 0.166667 0.833333
-  O 0.166667 0.500000 0.166667
-  O 0.166667 0.500000 0.500000
-  O 0.166667 0.500000 0.833333
-  O 0.166667 0.833333 0.166667
-  O 0.166667 0.833333 0.500000
-  O 0.166667 0.833333 0.833333
-  O 0.500000 0.166667 0.166667
-  O 0.500000 0.166667 0.500000
-  O 0.500000 0.166667 0.833333
-  O 0.500000 0.500000 0.166667
-  O 0.500000 0.500000 0.500000
-  O 0.500000 0.500000 0.833333
-  O 0.500000 0.833333 0.166667
-  O 0.500000 0.833333 0.500000
-  O 0.500000 0.833333 0.833333
-  O 0.833333 0.166667 0.166667
-  O 0.833333 0.166667 0.500000
-  O 0.833333 0.166667 0.833333
-  O 0.833333 0.500000 0.166667
-  O 0.833333 0.500000 0.500000
-  O 0.833333 0.500000 0.833333
-  O 0.833333 0.833333 0.166667
-  O 0.833333 0.833333 0.500000
-  O 0.833333 0.833333 0.833333
-K_POINTS automatic
-  1 1 1 0 0 0
-CELL_PARAMETERS angstrom
-  -6.434055 -6.434055 0.000000
-  -6.434055 0.000000 -6.434055
-  0.000000 -6.434055 -6.434055
\ No newline at end of file
diff --git a/notebooks/test/mp-2664/multiplicity.json b/notebooks/test/mp-2664/multiplicity.json
deleted file mode 100644
index 3eaace9e..00000000
--- a/notebooks/test/mp-2664/multiplicity.json
+++ /dev/null
@@ -1,4 +0,0 @@
-{
-    "0": 1,
-    "1": 1
-}
\ No newline at end of file
diff --git a/notebooks/test/mp-390/FDMNES/Ti/Ti_in.txt b/notebooks/test/mp-390/FDMNES/Ti/Ti_in.txt
deleted file mode 100644
index 5c785c41..00000000
--- a/notebooks/test/mp-390/FDMNES/Ti/Ti_in.txt
+++ /dev/null
@@ -1,41 +0,0 @@
-Filout
-  Ti
-
-Range
-  -5. 0.2 60.
-
-Radius
-  5.0
-
-Energpho
-
-Memory_save
-
-Quadrupole
-
-Spinorbit
-
-SCF
-
-Full_atom
-
-Perdew
-
-Crystal 
-3.7825 3.7825 5.5015 110.1 110.1 90.0
-  22 0.8750 0.6250 0.2500
-  22 0.1250 0.3750 0.7500
-  8 0.3322 0.5822 0.1643
-  8 0.0822 0.8322 0.6643
-  8 0.9178 0.1678 0.3357
-  8 0.6678 0.4178 0.8357
-
-Z_Absorber
-  22
-
-Edge 
-  K
-
-Convolution 
-
-End
\ No newline at end of file
diff --git a/notebooks/test/mp-390/POSCAR b/notebooks/test/mp-390/POSCAR
deleted file mode 100644
index 85613d75..00000000
--- a/notebooks/test/mp-390/POSCAR
+++ /dev/null
@@ -1,14 +0,0 @@
-Ti2 O4
-1.0
-   3.5477163100000002    0.0000000000000000   -1.3119886300000001
-  -0.4851878600000000    3.5143827700000001   -1.3119886300000001
-   0.0180249800000000    0.0206831400000000    5.5013829899999998
-Ti O
-2 4
-direct
-   0.8750000000000000    0.6250000000000000    0.2500000000000000 Ti
-   0.1250000000000000    0.3750000000000000    0.7500000000000000 Ti
-   0.3321526300000000    0.5821526300000001    0.1643042500000000 O
-   0.0821526300000000    0.8321526300000001    0.6643042500000000 O
-   0.9178473700000001    0.1678473700000000    0.3356957500000000 O
-   0.6678473700000001    0.4178473700000000    0.8356957500000001 O
diff --git a/notebooks/test/mp-390/XSpectra/002_O/dipole1/weight.txt b/notebooks/test/mp-390/XSpectra/002_O/dipole1/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-390/XSpectra/002_O/dipole1/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-390/XSpectra/002_O/dipole1/xanes.in b/notebooks/test/mp-390/XSpectra/002_O/dipole1/xanes.in
deleted file mode 100644
index 4f1fbebf..00000000
--- a/notebooks/test/mp-390/XSpectra/002_O/dipole1/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 2
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 1
-    xepsilon(2) = 0
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 3 0 0 0
diff --git a/notebooks/test/mp-390/XSpectra/002_O/dipole2/weight.txt b/notebooks/test/mp-390/XSpectra/002_O/dipole2/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-390/XSpectra/002_O/dipole2/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-390/XSpectra/002_O/dipole2/xanes.in b/notebooks/test/mp-390/XSpectra/002_O/dipole2/xanes.in
deleted file mode 100644
index 31930714..00000000
--- a/notebooks/test/mp-390/XSpectra/002_O/dipole2/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 2
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 1
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 3 0 0 0
diff --git a/notebooks/test/mp-390/XSpectra/002_O/dipole3/weight.txt b/notebooks/test/mp-390/XSpectra/002_O/dipole3/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-390/XSpectra/002_O/dipole3/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-390/XSpectra/002_O/dipole3/xanes.in b/notebooks/test/mp-390/XSpectra/002_O/dipole3/xanes.in
deleted file mode 100644
index 8d279603..00000000
--- a/notebooks/test/mp-390/XSpectra/002_O/dipole3/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 2
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 0
-    xepsilon(3) = 1
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 3 0 0 0
diff --git a/notebooks/test/mp-390/XSpectra/002_O/es.in b/notebooks/test/mp-390/XSpectra/002_O/es.in
deleted file mode 100644
index 1d0be3e3..00000000
--- a/notebooks/test/mp-390/XSpectra/002_O/es.in
+++ /dev/null
@@ -1,142 +0,0 @@
-&CONTROL
-  pseudo_dir = '../',
-  restart_mode = 'from_scratch',
-/
-&SYSTEM
-  degauss = 0.002,
-  ecutrho = 320,
-  ecutwfc = 40,
-  nspin = 1,
-  occupations = 'smearing',
-  smearing = 'gauss',
-  ibrav = 0,
-  nat = 108,
-  ntyp = 3,
-/
-&ELECTRONS
-  conv_thr = 1.08d-08,
-  mixing_beta = 0.4,
-/
-&IONS
-/
-&CELL
-/
-ATOMIC_SPECIES
-  O  15.9994 O.upf
-  O+  15.9994 O.fch.upf
-  Ti  47.8670 Ti.upf
-ATOMIC_POSITIONS crystal
-  Ti 0.291667 0.208333 0.125000
-  Ti 0.041667 0.125000 0.375000
-  Ti 0.291667 0.208333 0.625000
-  Ti 0.041667 0.125000 0.875000
-  Ti 0.291667 0.541667 0.125000
-  Ti 0.041667 0.458333 0.375000
-  Ti 0.291667 0.541667 0.625000
-  Ti 0.041667 0.458333 0.875000
-  Ti 0.291667 0.875000 0.125000
-  Ti 0.041667 0.791667 0.375000
-  Ti 0.291667 0.875000 0.625000
-  Ti 0.041667 0.791667 0.875000
-  Ti 0.625000 0.208333 0.125000
-  Ti 0.375000 0.125000 0.375000
-  Ti 0.625000 0.208333 0.625000
-  Ti 0.375000 0.125000 0.875000
-  Ti 0.625000 0.541667 0.125000
-  Ti 0.375000 0.458333 0.375000
-  Ti 0.625000 0.541667 0.625000
-  Ti 0.375000 0.458333 0.875000
-  Ti 0.625000 0.875000 0.125000
-  Ti 0.375000 0.791667 0.375000
-  Ti 0.625000 0.875000 0.625000
-  Ti 0.375000 0.791667 0.875000
-  Ti 0.958333 0.208333 0.125000
-  Ti 0.708333 0.125000 0.375000
-  Ti 0.958333 0.208333 0.625000
-  Ti 0.708333 0.125000 0.875000
-  Ti 0.958333 0.541667 0.125000
-  Ti 0.708333 0.458333 0.375000
-  Ti 0.958333 0.541667 0.625000
-  Ti 0.708333 0.458333 0.875000
-  Ti 0.958333 0.875000 0.125000
-  Ti 0.708333 0.791667 0.375000
-  Ti 0.958333 0.875000 0.625000
-  Ti 0.708333 0.791667 0.875000
-  O+ 0.110718 0.194051 0.082152
-  O 0.027384 0.277384 0.332152
-  O 0.305949 0.055949 0.167848
-  O 0.222616 0.139282 0.417848
-  O 0.110718 0.194051 0.582152
-  O 0.027384 0.277384 0.832152
-  O 0.305949 0.055949 0.667848
-  O 0.222616 0.139282 0.917848
-  O 0.110718 0.527384 0.082152
-  O 0.027384 0.610718 0.332152
-  O 0.305949 0.389282 0.167848
-  O 0.222616 0.472616 0.417848
-  O 0.110718 0.527384 0.582152
-  O 0.027384 0.610718 0.832152
-  O 0.305949 0.389282 0.667848
-  O 0.222616 0.472616 0.917848
-  O 0.110718 0.860718 0.082152
-  O 0.027384 0.944051 0.332152
-  O 0.305949 0.722616 0.167848
-  O 0.222616 0.805949 0.417848
-  O 0.110718 0.860718 0.582152
-  O 0.027384 0.944051 0.832152
-  O 0.305949 0.722616 0.667848
-  O 0.222616 0.805949 0.917848
-  O 0.444051 0.194051 0.082152
-  O 0.360718 0.277384 0.332152
-  O 0.639282 0.055949 0.167848
-  O 0.555949 0.139282 0.417848
-  O 0.444051 0.194051 0.582152
-  O 0.360718 0.277384 0.832152
-  O 0.639282 0.055949 0.667848
-  O 0.555949 0.139282 0.917848
-  O 0.444051 0.527384 0.082152
-  O 0.360718 0.610718 0.332152
-  O 0.639282 0.389282 0.167848
-  O 0.555949 0.472616 0.417848
-  O 0.444051 0.527384 0.582152
-  O 0.360718 0.610718 0.832152
-  O 0.639282 0.389282 0.667848
-  O 0.555949 0.472616 0.917848
-  O 0.444051 0.860718 0.082152
-  O 0.360718 0.944051 0.332152
-  O 0.639282 0.722616 0.167848
-  O 0.555949 0.805949 0.417848
-  O 0.444051 0.860718 0.582152
-  O 0.360718 0.944051 0.832152
-  O 0.639282 0.722616 0.667848
-  O 0.555949 0.805949 0.917848
-  O 0.777384 0.194051 0.082152
-  O 0.694051 0.277384 0.332152
-  O 0.972616 0.055949 0.167848
-  O 0.889282 0.139282 0.417848
-  O 0.777384 0.194051 0.582152
-  O 0.694051 0.277384 0.832152
-  O 0.972616 0.055949 0.667848
-  O 0.889282 0.139282 0.917848
-  O 0.777384 0.527384 0.082152
-  O 0.694051 0.610718 0.332152
-  O 0.972616 0.389282 0.167848
-  O 0.889282 0.472616 0.417848
-  O 0.777384 0.527384 0.582152
-  O 0.694051 0.610718 0.832152
-  O 0.972616 0.389282 0.667848
-  O 0.889282 0.472616 0.917848
-  O 0.777384 0.860718 0.082152
-  O 0.694051 0.944051 0.332152
-  O 0.972616 0.722616 0.167848
-  O 0.889282 0.805949 0.417848
-  O 0.777384 0.860718 0.582152
-  O 0.694051 0.944051 0.832152
-  O 0.972616 0.722616 0.667848
-  O 0.889282 0.805949 0.917848
-K_POINTS automatic
-  1 1 1 0 0 0
-CELL_PARAMETERS angstrom
-  10.643149 0.000000 -3.935966
-  -1.455564 10.543148 -3.935966
-  0.036050 0.041366 11.002766
\ No newline at end of file
diff --git a/notebooks/test/mp-390/XSpectra/GS/gs.in b/notebooks/test/mp-390/XSpectra/GS/gs.in
deleted file mode 100644
index 3efe990a..00000000
--- a/notebooks/test/mp-390/XSpectra/GS/gs.in
+++ /dev/null
@@ -1,141 +0,0 @@
-&CONTROL
-  pseudo_dir = '../',
-  restart_mode = 'from_scratch',
-/
-&SYSTEM
-  degauss = 0.002,
-  ecutrho = 320,
-  ecutwfc = 40,
-  nspin = 1,
-  occupations = 'smearing',
-  smearing = 'gauss',
-  ibrav = 0,
-  nat = 108,
-  ntyp = 2,
-/
-&ELECTRONS
-  conv_thr = 1.08d-08,
-  mixing_beta = 0.4,
-/
-&IONS
-/
-&CELL
-/
-ATOMIC_SPECIES
-  O  15.9994 O.upf
-  Ti  47.8670 Ti.upf
-ATOMIC_POSITIONS crystal
-  Ti 0.291667 0.208333 0.125000
-  Ti 0.041667 0.125000 0.375000
-  Ti 0.291667 0.208333 0.625000
-  Ti 0.041667 0.125000 0.875000
-  Ti 0.291667 0.541667 0.125000
-  Ti 0.041667 0.458333 0.375000
-  Ti 0.291667 0.541667 0.625000
-  Ti 0.041667 0.458333 0.875000
-  Ti 0.291667 0.875000 0.125000
-  Ti 0.041667 0.791667 0.375000
-  Ti 0.291667 0.875000 0.625000
-  Ti 0.041667 0.791667 0.875000
-  Ti 0.625000 0.208333 0.125000
-  Ti 0.375000 0.125000 0.375000
-  Ti 0.625000 0.208333 0.625000
-  Ti 0.375000 0.125000 0.875000
-  Ti 0.625000 0.541667 0.125000
-  Ti 0.375000 0.458333 0.375000
-  Ti 0.625000 0.541667 0.625000
-  Ti 0.375000 0.458333 0.875000
-  Ti 0.625000 0.875000 0.125000
-  Ti 0.375000 0.791667 0.375000
-  Ti 0.625000 0.875000 0.625000
-  Ti 0.375000 0.791667 0.875000
-  Ti 0.958333 0.208333 0.125000
-  Ti 0.708333 0.125000 0.375000
-  Ti 0.958333 0.208333 0.625000
-  Ti 0.708333 0.125000 0.875000
-  Ti 0.958333 0.541667 0.125000
-  Ti 0.708333 0.458333 0.375000
-  Ti 0.958333 0.541667 0.625000
-  Ti 0.708333 0.458333 0.875000
-  Ti 0.958333 0.875000 0.125000
-  Ti 0.708333 0.791667 0.375000
-  Ti 0.958333 0.875000 0.625000
-  Ti 0.708333 0.791667 0.875000
-  O 0.110718 0.194051 0.082152
-  O 0.027384 0.277384 0.332152
-  O 0.305949 0.055949 0.167848
-  O 0.222616 0.139282 0.417848
-  O 0.110718 0.194051 0.582152
-  O 0.027384 0.277384 0.832152
-  O 0.305949 0.055949 0.667848
-  O 0.222616 0.139282 0.917848
-  O 0.110718 0.527384 0.082152
-  O 0.027384 0.610718 0.332152
-  O 0.305949 0.389282 0.167848
-  O 0.222616 0.472616 0.417848
-  O 0.110718 0.527384 0.582152
-  O 0.027384 0.610718 0.832152
-  O 0.305949 0.389282 0.667848
-  O 0.222616 0.472616 0.917848
-  O 0.110718 0.860718 0.082152
-  O 0.027384 0.944051 0.332152
-  O 0.305949 0.722616 0.167848
-  O 0.222616 0.805949 0.417848
-  O 0.110718 0.860718 0.582152
-  O 0.027384 0.944051 0.832152
-  O 0.305949 0.722616 0.667848
-  O 0.222616 0.805949 0.917848
-  O 0.444051 0.194051 0.082152
-  O 0.360718 0.277384 0.332152
-  O 0.639282 0.055949 0.167848
-  O 0.555949 0.139282 0.417848
-  O 0.444051 0.194051 0.582152
-  O 0.360718 0.277384 0.832152
-  O 0.639282 0.055949 0.667848
-  O 0.555949 0.139282 0.917848
-  O 0.444051 0.527384 0.082152
-  O 0.360718 0.610718 0.332152
-  O 0.639282 0.389282 0.167848
-  O 0.555949 0.472616 0.417848
-  O 0.444051 0.527384 0.582152
-  O 0.360718 0.610718 0.832152
-  O 0.639282 0.389282 0.667848
-  O 0.555949 0.472616 0.917848
-  O 0.444051 0.860718 0.082152
-  O 0.360718 0.944051 0.332152
-  O 0.639282 0.722616 0.167848
-  O 0.555949 0.805949 0.417848
-  O 0.444051 0.860718 0.582152
-  O 0.360718 0.944051 0.832152
-  O 0.639282 0.722616 0.667848
-  O 0.555949 0.805949 0.917848
-  O 0.777384 0.194051 0.082152
-  O 0.694051 0.277384 0.332152
-  O 0.972616 0.055949 0.167848
-  O 0.889282 0.139282 0.417848
-  O 0.777384 0.194051 0.582152
-  O 0.694051 0.277384 0.832152
-  O 0.972616 0.055949 0.667848
-  O 0.889282 0.139282 0.917848
-  O 0.777384 0.527384 0.082152
-  O 0.694051 0.610718 0.332152
-  O 0.972616 0.389282 0.167848
-  O 0.889282 0.472616 0.417848
-  O 0.777384 0.527384 0.582152
-  O 0.694051 0.610718 0.832152
-  O 0.972616 0.389282 0.667848
-  O 0.889282 0.472616 0.917848
-  O 0.777384 0.860718 0.082152
-  O 0.694051 0.944051 0.332152
-  O 0.972616 0.722616 0.167848
-  O 0.889282 0.805949 0.417848
-  O 0.777384 0.860718 0.582152
-  O 0.694051 0.944051 0.832152
-  O 0.972616 0.722616 0.667848
-  O 0.889282 0.805949 0.917848
-K_POINTS automatic
-  1 1 1 0 0 0
-CELL_PARAMETERS angstrom
-  10.643149 0.000000 -3.935966
-  -1.455564 10.543148 -3.935966
-  0.036050 0.041366 11.002766
\ No newline at end of file
diff --git a/notebooks/test/mp-390/multiplicity.json b/notebooks/test/mp-390/multiplicity.json
deleted file mode 100644
index d51ec995..00000000
--- a/notebooks/test/mp-390/multiplicity.json
+++ /dev/null
@@ -1,4 +0,0 @@
-{
-    "0": 2,
-    "2": 4
-}
\ No newline at end of file
diff --git a/notebooks/test/mp-430/FDMNES/Ti/Ti_in.txt b/notebooks/test/mp-430/FDMNES/Ti/Ti_in.txt
deleted file mode 100644
index fcccce8a..00000000
--- a/notebooks/test/mp-430/FDMNES/Ti/Ti_in.txt
+++ /dev/null
@@ -1,47 +0,0 @@
-Filout
-  Ti
-
-Range
-  -5. 0.2 60.
-
-Radius
-  5.0
-
-Energpho
-
-Memory_save
-
-Quadrupole
-
-Spinorbit
-
-SCF
-
-Full_atom
-
-Perdew
-
-Crystal 
-4.8127 5.0410 4.8719 90.0 90.0 99.9
-  22 0.7226 0.2869 0.5528
-  22 0.2774 0.2131 0.0528
-  22 0.2774 0.7131 0.4472
-  22 0.7226 0.7869 0.9472
-  8 0.5546 0.0332 0.2576
-  8 0.4454 0.4668 0.7576
-  8 0.4454 0.9668 0.7424
-  8 0.5546 0.5332 0.2424
-  8 0.9362 0.6484 0.6770
-  8 0.0638 0.8516 0.1770
-  8 0.0638 0.3516 0.3230
-  8 0.9362 0.1484 0.8230
-
-Z_Absorber
-  22
-
-Edge 
-  K
-
-Convolution 
-
-End
\ No newline at end of file
diff --git a/notebooks/test/mp-430/POSCAR b/notebooks/test/mp-430/POSCAR
deleted file mode 100644
index a421a498..00000000
--- a/notebooks/test/mp-430/POSCAR
+++ /dev/null
@@ -1,20 +0,0 @@
-Ti4 O8
-1.0
-   4.8124336799999998   -0.0506089100000000    0.0000000000000000
-  -0.8106105200000000    4.9753935100000000    0.0000000000000000
-   0.0000000000000000    0.0000000000000000    4.8718844600000004
-Ti O
-4 8
-direct
-   0.7225647400000000    0.2868517300000000    0.5528083600000000 Ti
-   0.2774352600000000    0.2131482700000000    0.0528083600000000 Ti
-   0.2774352600000000    0.7131482700000000    0.4471916400000000 Ti
-   0.7225647400000000    0.7868517300000000    0.9471916400000000 Ti
-   0.5546390100000000    0.0332281400000000    0.2576317400000000 O
-   0.4453609900000000    0.4667718600000000    0.7576317400000000 O
-   0.4453609900000000    0.9667718600000000    0.7423682600000000 O
-   0.5546390100000000    0.5332281400000000    0.2423682600000000 O
-   0.9361617800000001    0.6484432600000000    0.6769655200000000 O
-   0.0638382200000000    0.8515567400000000    0.1769655200000000 O
-   0.0638382200000000    0.3515567400000000    0.3230344800000000 O
-   0.9361617800000001    0.1484432600000000    0.8230344800000000 O
diff --git a/notebooks/test/mp-430/XSpectra/004_O/dipole1/weight.txt b/notebooks/test/mp-430/XSpectra/004_O/dipole1/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-430/XSpectra/004_O/dipole1/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-430/XSpectra/004_O/dipole1/xanes.in b/notebooks/test/mp-430/XSpectra/004_O/dipole1/xanes.in
deleted file mode 100644
index 4f1fbebf..00000000
--- a/notebooks/test/mp-430/XSpectra/004_O/dipole1/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 2
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 1
-    xepsilon(2) = 0
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 3 0 0 0
diff --git a/notebooks/test/mp-430/XSpectra/004_O/dipole2/weight.txt b/notebooks/test/mp-430/XSpectra/004_O/dipole2/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-430/XSpectra/004_O/dipole2/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-430/XSpectra/004_O/dipole2/xanes.in b/notebooks/test/mp-430/XSpectra/004_O/dipole2/xanes.in
deleted file mode 100644
index 31930714..00000000
--- a/notebooks/test/mp-430/XSpectra/004_O/dipole2/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 2
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 1
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 3 0 0 0
diff --git a/notebooks/test/mp-430/XSpectra/004_O/dipole3/weight.txt b/notebooks/test/mp-430/XSpectra/004_O/dipole3/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-430/XSpectra/004_O/dipole3/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-430/XSpectra/004_O/dipole3/xanes.in b/notebooks/test/mp-430/XSpectra/004_O/dipole3/xanes.in
deleted file mode 100644
index 8d279603..00000000
--- a/notebooks/test/mp-430/XSpectra/004_O/dipole3/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 2
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 0
-    xepsilon(3) = 1
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 3 0 0 0
diff --git a/notebooks/test/mp-430/XSpectra/004_O/es.in b/notebooks/test/mp-430/XSpectra/004_O/es.in
deleted file mode 100644
index 8248b3a5..00000000
--- a/notebooks/test/mp-430/XSpectra/004_O/es.in
+++ /dev/null
@@ -1,130 +0,0 @@
-&CONTROL
-  pseudo_dir = '../',
-  restart_mode = 'from_scratch',
-/
-&SYSTEM
-  degauss = 0.002,
-  ecutrho = 320,
-  ecutwfc = 40,
-  nspin = 1,
-  occupations = 'smearing',
-  smearing = 'gauss',
-  ibrav = 0,
-  nat = 96,
-  ntyp = 3,
-/
-&ELECTRONS
-  conv_thr = 9.6d-09,
-  mixing_beta = 0.4,
-/
-&IONS
-/
-&CELL
-/
-ATOMIC_SPECIES
-  O  15.9994 O.upf
-  O+  15.9994 O.fch.upf
-  Ti  47.8670 Ti.upf
-ATOMIC_POSITIONS crystal
-  Ti 0.361282 0.143426 0.276404
-  Ti 0.138718 0.106574 0.026404
-  Ti 0.138718 0.356574 0.223596
-  Ti 0.361282 0.393426 0.473596
-  Ti 0.361282 0.143426 0.776404
-  Ti 0.138718 0.106574 0.526404
-  Ti 0.138718 0.356574 0.723596
-  Ti 0.361282 0.393426 0.973596
-  Ti 0.361282 0.643426 0.276404
-  Ti 0.138718 0.606574 0.026404
-  Ti 0.138718 0.856574 0.223596
-  Ti 0.361282 0.893426 0.473596
-  Ti 0.361282 0.643426 0.776404
-  Ti 0.138718 0.606574 0.526404
-  Ti 0.138718 0.856574 0.723596
-  Ti 0.361282 0.893426 0.973596
-  Ti 0.861282 0.143426 0.276404
-  Ti 0.638718 0.106574 0.026404
-  Ti 0.638718 0.356574 0.223596
-  Ti 0.861282 0.393426 0.473596
-  Ti 0.861282 0.143426 0.776404
-  Ti 0.638718 0.106574 0.526404
-  Ti 0.638718 0.356574 0.723596
-  Ti 0.861282 0.393426 0.973596
-  Ti 0.861282 0.643426 0.276404
-  Ti 0.638718 0.606574 0.026404
-  Ti 0.638718 0.856574 0.223596
-  Ti 0.861282 0.893426 0.473596
-  Ti 0.861282 0.643426 0.776404
-  Ti 0.638718 0.606574 0.526404
-  Ti 0.638718 0.856574 0.723596
-  Ti 0.861282 0.893426 0.973596
-  O+ 0.277320 0.016614 0.128816
-  O 0.222680 0.233386 0.378816
-  O 0.222680 0.483386 0.371184
-  O 0.277320 0.266614 0.121184
-  O 0.468081 0.324222 0.338483
-  O 0.031919 0.425778 0.088483
-  O 0.031919 0.175778 0.161517
-  O 0.468081 0.074222 0.411517
-  O 0.277320 0.016614 0.628816
-  O 0.222680 0.233386 0.878816
-  O 0.222680 0.483386 0.871184
-  O 0.277320 0.266614 0.621184
-  O 0.468081 0.324222 0.838483
-  O 0.031919 0.425778 0.588483
-  O 0.031919 0.175778 0.661517
-  O 0.468081 0.074222 0.911517
-  O 0.277320 0.516614 0.128816
-  O 0.222680 0.733386 0.378816
-  O 0.222680 0.983386 0.371184
-  O 0.277320 0.766614 0.121184
-  O 0.468081 0.824222 0.338483
-  O 0.031919 0.925778 0.088483
-  O 0.031919 0.675778 0.161517
-  O 0.468081 0.574222 0.411517
-  O 0.277320 0.516614 0.628816
-  O 0.222680 0.733386 0.878816
-  O 0.222680 0.983386 0.871184
-  O 0.277320 0.766614 0.621184
-  O 0.468081 0.824222 0.838483
-  O 0.031919 0.925778 0.588483
-  O 0.031919 0.675778 0.661517
-  O 0.468081 0.574222 0.911517
-  O 0.777320 0.016614 0.128816
-  O 0.722680 0.233386 0.378816
-  O 0.722680 0.483386 0.371184
-  O 0.777320 0.266614 0.121184
-  O 0.968081 0.324222 0.338483
-  O 0.531919 0.425778 0.088483
-  O 0.531919 0.175778 0.161517
-  O 0.968081 0.074222 0.411517
-  O 0.777320 0.016614 0.628816
-  O 0.722680 0.233386 0.878816
-  O 0.722680 0.483386 0.871184
-  O 0.777320 0.266614 0.621184
-  O 0.968081 0.324222 0.838483
-  O 0.531919 0.425778 0.588483
-  O 0.531919 0.175778 0.661517
-  O 0.968081 0.074222 0.911517
-  O 0.777320 0.516614 0.128816
-  O 0.722680 0.733386 0.378816
-  O 0.722680 0.983386 0.371184
-  O 0.777320 0.766614 0.121184
-  O 0.968081 0.824222 0.338483
-  O 0.531919 0.925778 0.088483
-  O 0.531919 0.675778 0.161517
-  O 0.968081 0.574222 0.411517
-  O 0.777320 0.516614 0.628816
-  O 0.722680 0.733386 0.878816
-  O 0.722680 0.983386 0.871184
-  O 0.777320 0.766614 0.621184
-  O 0.968081 0.824222 0.838483
-  O 0.531919 0.925778 0.588483
-  O 0.531919 0.675778 0.661517
-  O 0.968081 0.574222 0.911517
-K_POINTS automatic
-  1 1 1 0 0 0
-CELL_PARAMETERS angstrom
-  9.624867 -0.101218 0.000000
-  -1.621221 9.950787 0.000000
-  0.000000 0.000000 9.743769
\ No newline at end of file
diff --git a/notebooks/test/mp-430/XSpectra/008_O/dipole1/weight.txt b/notebooks/test/mp-430/XSpectra/008_O/dipole1/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-430/XSpectra/008_O/dipole1/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-430/XSpectra/008_O/dipole1/xanes.in b/notebooks/test/mp-430/XSpectra/008_O/dipole1/xanes.in
deleted file mode 100644
index 4f1fbebf..00000000
--- a/notebooks/test/mp-430/XSpectra/008_O/dipole1/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 2
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 1
-    xepsilon(2) = 0
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 3 0 0 0
diff --git a/notebooks/test/mp-430/XSpectra/008_O/dipole2/weight.txt b/notebooks/test/mp-430/XSpectra/008_O/dipole2/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-430/XSpectra/008_O/dipole2/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-430/XSpectra/008_O/dipole2/xanes.in b/notebooks/test/mp-430/XSpectra/008_O/dipole2/xanes.in
deleted file mode 100644
index 31930714..00000000
--- a/notebooks/test/mp-430/XSpectra/008_O/dipole2/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 2
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 1
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 3 0 0 0
diff --git a/notebooks/test/mp-430/XSpectra/008_O/dipole3/weight.txt b/notebooks/test/mp-430/XSpectra/008_O/dipole3/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-430/XSpectra/008_O/dipole3/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-430/XSpectra/008_O/dipole3/xanes.in b/notebooks/test/mp-430/XSpectra/008_O/dipole3/xanes.in
deleted file mode 100644
index 8d279603..00000000
--- a/notebooks/test/mp-430/XSpectra/008_O/dipole3/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 2
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 0
-    xepsilon(3) = 1
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 3 0 0 0
diff --git a/notebooks/test/mp-430/XSpectra/008_O/es.in b/notebooks/test/mp-430/XSpectra/008_O/es.in
deleted file mode 100644
index c4451514..00000000
--- a/notebooks/test/mp-430/XSpectra/008_O/es.in
+++ /dev/null
@@ -1,130 +0,0 @@
-&CONTROL
-  pseudo_dir = '../',
-  restart_mode = 'from_scratch',
-/
-&SYSTEM
-  degauss = 0.002,
-  ecutrho = 320,
-  ecutwfc = 40,
-  nspin = 1,
-  occupations = 'smearing',
-  smearing = 'gauss',
-  ibrav = 0,
-  nat = 96,
-  ntyp = 3,
-/
-&ELECTRONS
-  conv_thr = 9.6d-09,
-  mixing_beta = 0.4,
-/
-&IONS
-/
-&CELL
-/
-ATOMIC_SPECIES
-  O  15.9994 O.upf
-  O+  15.9994 O.fch.upf
-  Ti  47.8670 Ti.upf
-ATOMIC_POSITIONS crystal
-  Ti 0.361282 0.143426 0.276404
-  Ti 0.138718 0.106574 0.026404
-  Ti 0.138718 0.356574 0.223596
-  Ti 0.361282 0.393426 0.473596
-  Ti 0.361282 0.143426 0.776404
-  Ti 0.138718 0.106574 0.526404
-  Ti 0.138718 0.356574 0.723596
-  Ti 0.361282 0.393426 0.973596
-  Ti 0.361282 0.643426 0.276404
-  Ti 0.138718 0.606574 0.026404
-  Ti 0.138718 0.856574 0.223596
-  Ti 0.361282 0.893426 0.473596
-  Ti 0.361282 0.643426 0.776404
-  Ti 0.138718 0.606574 0.526404
-  Ti 0.138718 0.856574 0.723596
-  Ti 0.361282 0.893426 0.973596
-  Ti 0.861282 0.143426 0.276404
-  Ti 0.638718 0.106574 0.026404
-  Ti 0.638718 0.356574 0.223596
-  Ti 0.861282 0.393426 0.473596
-  Ti 0.861282 0.143426 0.776404
-  Ti 0.638718 0.106574 0.526404
-  Ti 0.638718 0.356574 0.723596
-  Ti 0.861282 0.393426 0.973596
-  Ti 0.861282 0.643426 0.276404
-  Ti 0.638718 0.606574 0.026404
-  Ti 0.638718 0.856574 0.223596
-  Ti 0.861282 0.893426 0.473596
-  Ti 0.861282 0.643426 0.776404
-  Ti 0.638718 0.606574 0.526404
-  Ti 0.638718 0.856574 0.723596
-  Ti 0.861282 0.893426 0.973596
-  O 0.277320 0.016614 0.128816
-  O 0.222680 0.233386 0.378816
-  O 0.222680 0.483386 0.371184
-  O 0.277320 0.266614 0.121184
-  O+ 0.468081 0.324222 0.338483
-  O 0.031919 0.425778 0.088483
-  O 0.031919 0.175778 0.161517
-  O 0.468081 0.074222 0.411517
-  O 0.277320 0.016614 0.628816
-  O 0.222680 0.233386 0.878816
-  O 0.222680 0.483386 0.871184
-  O 0.277320 0.266614 0.621184
-  O 0.468081 0.324222 0.838483
-  O 0.031919 0.425778 0.588483
-  O 0.031919 0.175778 0.661517
-  O 0.468081 0.074222 0.911517
-  O 0.277320 0.516614 0.128816
-  O 0.222680 0.733386 0.378816
-  O 0.222680 0.983386 0.371184
-  O 0.277320 0.766614 0.121184
-  O 0.468081 0.824222 0.338483
-  O 0.031919 0.925778 0.088483
-  O 0.031919 0.675778 0.161517
-  O 0.468081 0.574222 0.411517
-  O 0.277320 0.516614 0.628816
-  O 0.222680 0.733386 0.878816
-  O 0.222680 0.983386 0.871184
-  O 0.277320 0.766614 0.621184
-  O 0.468081 0.824222 0.838483
-  O 0.031919 0.925778 0.588483
-  O 0.031919 0.675778 0.661517
-  O 0.468081 0.574222 0.911517
-  O 0.777320 0.016614 0.128816
-  O 0.722680 0.233386 0.378816
-  O 0.722680 0.483386 0.371184
-  O 0.777320 0.266614 0.121184
-  O 0.968081 0.324222 0.338483
-  O 0.531919 0.425778 0.088483
-  O 0.531919 0.175778 0.161517
-  O 0.968081 0.074222 0.411517
-  O 0.777320 0.016614 0.628816
-  O 0.722680 0.233386 0.878816
-  O 0.722680 0.483386 0.871184
-  O 0.777320 0.266614 0.621184
-  O 0.968081 0.324222 0.838483
-  O 0.531919 0.425778 0.588483
-  O 0.531919 0.175778 0.661517
-  O 0.968081 0.074222 0.911517
-  O 0.777320 0.516614 0.128816
-  O 0.722680 0.733386 0.378816
-  O 0.722680 0.983386 0.371184
-  O 0.777320 0.766614 0.121184
-  O 0.968081 0.824222 0.338483
-  O 0.531919 0.925778 0.088483
-  O 0.531919 0.675778 0.161517
-  O 0.968081 0.574222 0.411517
-  O 0.777320 0.516614 0.628816
-  O 0.722680 0.733386 0.878816
-  O 0.722680 0.983386 0.871184
-  O 0.777320 0.766614 0.621184
-  O 0.968081 0.824222 0.838483
-  O 0.531919 0.925778 0.588483
-  O 0.531919 0.675778 0.661517
-  O 0.968081 0.574222 0.911517
-K_POINTS automatic
-  1 1 1 0 0 0
-CELL_PARAMETERS angstrom
-  9.624867 -0.101218 0.000000
-  -1.621221 9.950787 0.000000
-  0.000000 0.000000 9.743769
\ No newline at end of file
diff --git a/notebooks/test/mp-430/XSpectra/GS/gs.in b/notebooks/test/mp-430/XSpectra/GS/gs.in
deleted file mode 100644
index 8d2f0194..00000000
--- a/notebooks/test/mp-430/XSpectra/GS/gs.in
+++ /dev/null
@@ -1,129 +0,0 @@
-&CONTROL
-  pseudo_dir = '../',
-  restart_mode = 'from_scratch',
-/
-&SYSTEM
-  degauss = 0.002,
-  ecutrho = 320,
-  ecutwfc = 40,
-  nspin = 1,
-  occupations = 'smearing',
-  smearing = 'gauss',
-  ibrav = 0,
-  nat = 96,
-  ntyp = 2,
-/
-&ELECTRONS
-  conv_thr = 9.6d-09,
-  mixing_beta = 0.4,
-/
-&IONS
-/
-&CELL
-/
-ATOMIC_SPECIES
-  O  15.9994 O.upf
-  Ti  47.8670 Ti.upf
-ATOMIC_POSITIONS crystal
-  Ti 0.361282 0.143426 0.276404
-  Ti 0.138718 0.106574 0.026404
-  Ti 0.138718 0.356574 0.223596
-  Ti 0.361282 0.393426 0.473596
-  Ti 0.361282 0.143426 0.776404
-  Ti 0.138718 0.106574 0.526404
-  Ti 0.138718 0.356574 0.723596
-  Ti 0.361282 0.393426 0.973596
-  Ti 0.361282 0.643426 0.276404
-  Ti 0.138718 0.606574 0.026404
-  Ti 0.138718 0.856574 0.223596
-  Ti 0.361282 0.893426 0.473596
-  Ti 0.361282 0.643426 0.776404
-  Ti 0.138718 0.606574 0.526404
-  Ti 0.138718 0.856574 0.723596
-  Ti 0.361282 0.893426 0.973596
-  Ti 0.861282 0.143426 0.276404
-  Ti 0.638718 0.106574 0.026404
-  Ti 0.638718 0.356574 0.223596
-  Ti 0.861282 0.393426 0.473596
-  Ti 0.861282 0.143426 0.776404
-  Ti 0.638718 0.106574 0.526404
-  Ti 0.638718 0.356574 0.723596
-  Ti 0.861282 0.393426 0.973596
-  Ti 0.861282 0.643426 0.276404
-  Ti 0.638718 0.606574 0.026404
-  Ti 0.638718 0.856574 0.223596
-  Ti 0.861282 0.893426 0.473596
-  Ti 0.861282 0.643426 0.776404
-  Ti 0.638718 0.606574 0.526404
-  Ti 0.638718 0.856574 0.723596
-  Ti 0.861282 0.893426 0.973596
-  O 0.277320 0.016614 0.128816
-  O 0.222680 0.233386 0.378816
-  O 0.222680 0.483386 0.371184
-  O 0.277320 0.266614 0.121184
-  O 0.468081 0.324222 0.338483
-  O 0.031919 0.425778 0.088483
-  O 0.031919 0.175778 0.161517
-  O 0.468081 0.074222 0.411517
-  O 0.277320 0.016614 0.628816
-  O 0.222680 0.233386 0.878816
-  O 0.222680 0.483386 0.871184
-  O 0.277320 0.266614 0.621184
-  O 0.468081 0.324222 0.838483
-  O 0.031919 0.425778 0.588483
-  O 0.031919 0.175778 0.661517
-  O 0.468081 0.074222 0.911517
-  O 0.277320 0.516614 0.128816
-  O 0.222680 0.733386 0.378816
-  O 0.222680 0.983386 0.371184
-  O 0.277320 0.766614 0.121184
-  O 0.468081 0.824222 0.338483
-  O 0.031919 0.925778 0.088483
-  O 0.031919 0.675778 0.161517
-  O 0.468081 0.574222 0.411517
-  O 0.277320 0.516614 0.628816
-  O 0.222680 0.733386 0.878816
-  O 0.222680 0.983386 0.871184
-  O 0.277320 0.766614 0.621184
-  O 0.468081 0.824222 0.838483
-  O 0.031919 0.925778 0.588483
-  O 0.031919 0.675778 0.661517
-  O 0.468081 0.574222 0.911517
-  O 0.777320 0.016614 0.128816
-  O 0.722680 0.233386 0.378816
-  O 0.722680 0.483386 0.371184
-  O 0.777320 0.266614 0.121184
-  O 0.968081 0.324222 0.338483
-  O 0.531919 0.425778 0.088483
-  O 0.531919 0.175778 0.161517
-  O 0.968081 0.074222 0.411517
-  O 0.777320 0.016614 0.628816
-  O 0.722680 0.233386 0.878816
-  O 0.722680 0.483386 0.871184
-  O 0.777320 0.266614 0.621184
-  O 0.968081 0.324222 0.838483
-  O 0.531919 0.425778 0.588483
-  O 0.531919 0.175778 0.661517
-  O 0.968081 0.074222 0.911517
-  O 0.777320 0.516614 0.128816
-  O 0.722680 0.733386 0.378816
-  O 0.722680 0.983386 0.371184
-  O 0.777320 0.766614 0.121184
-  O 0.968081 0.824222 0.338483
-  O 0.531919 0.925778 0.088483
-  O 0.531919 0.675778 0.161517
-  O 0.968081 0.574222 0.411517
-  O 0.777320 0.516614 0.628816
-  O 0.722680 0.733386 0.878816
-  O 0.722680 0.983386 0.871184
-  O 0.777320 0.766614 0.621184
-  O 0.968081 0.824222 0.838483
-  O 0.531919 0.925778 0.588483
-  O 0.531919 0.675778 0.661517
-  O 0.968081 0.574222 0.911517
-K_POINTS automatic
-  1 1 1 0 0 0
-CELL_PARAMETERS angstrom
-  9.624867 -0.101218 0.000000
-  -1.621221 9.950787 0.000000
-  0.000000 0.000000 9.743769
\ No newline at end of file
diff --git a/notebooks/test/mp-430/multiplicity.json b/notebooks/test/mp-430/multiplicity.json
deleted file mode 100644
index a5852497..00000000
--- a/notebooks/test/mp-430/multiplicity.json
+++ /dev/null
@@ -1,5 +0,0 @@
-{
-    "0": 4,
-    "4": 4,
-    "8": 4
-}
\ No newline at end of file
diff --git a/notebooks/test/mp-458/FDMNES/Ti/Ti_in.txt b/notebooks/test/mp-458/FDMNES/Ti/Ti_in.txt
deleted file mode 100644
index aaa5be10..00000000
--- a/notebooks/test/mp-458/FDMNES/Ti/Ti_in.txt
+++ /dev/null
@@ -1,45 +0,0 @@
-Filout
-  Ti
-
-Range
-  -5. 0.2 60.
-
-Radius
-  5.0
-
-Energpho
-
-Memory_save
-
-Quadrupole
-
-Spinorbit
-
-SCF
-
-Full_atom
-
-Perdew
-
-Crystal 
-5.4574 5.4574 5.4574 55.8 55.8 55.8
-  22 0.3445 0.3445 0.3445
-  22 0.1555 0.1555 0.1555
-  22 0.6555 0.6555 0.6555
-  22 0.8445 0.8445 0.8445
-  8 0.5644 0.9356 0.2500
-  8 0.2500 0.5644 0.9356
-  8 0.9356 0.2500 0.5644
-  8 0.4356 0.0644 0.7500
-  8 0.7500 0.4356 0.0644
-  8 0.0644 0.7500 0.4356
-
-Z_Absorber
-  22
-
-Edge 
-  K
-
-Convolution 
-
-End
\ No newline at end of file
diff --git a/notebooks/test/mp-458/POSCAR b/notebooks/test/mp-458/POSCAR
deleted file mode 100644
index 98426a77..00000000
--- a/notebooks/test/mp-458/POSCAR
+++ /dev/null
@@ -1,18 +0,0 @@
-Ti4 O6
-1.0
-   4.5339862200000001    0.0254487700000000    3.0372856700000002
-   1.6343676000000000    4.2292478899999999    3.0372856499999998
-   0.0368945900000000    0.0254487600000000    5.4571774000000000
-Ti O
-4 6
-direct
-   0.3445374700000000    0.3445374700000000    0.3445374700000000 Ti
-   0.1554625300000000    0.1554625300000000    0.1554625300000000 Ti
-   0.6554625300000000    0.6554625300000000    0.6554625300000000 Ti
-   0.8445374700000000    0.8445374700000000    0.8445374700000000 Ti
-   0.5643944600000000    0.9356055400000001    0.2500000000000000 O
-   0.2500000000000000    0.5643944600000000    0.9356055400000001 O
-   0.9356055400000001    0.2500000000000000    0.5643944600000000 O
-   0.4356055400000000    0.0643944600000000    0.7500000000000000 O
-   0.7500000000000000    0.4356055400000000    0.0643944600000000 O
-   0.0643944600000000    0.7500000000000000    0.4356055400000000 O
diff --git a/notebooks/test/mp-458/XSpectra/004_O/dipole1/weight.txt b/notebooks/test/mp-458/XSpectra/004_O/dipole1/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-458/XSpectra/004_O/dipole1/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-458/XSpectra/004_O/dipole1/xanes.in b/notebooks/test/mp-458/XSpectra/004_O/dipole1/xanes.in
deleted file mode 100644
index 4f1fbebf..00000000
--- a/notebooks/test/mp-458/XSpectra/004_O/dipole1/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 2
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 1
-    xepsilon(2) = 0
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 3 0 0 0
diff --git a/notebooks/test/mp-458/XSpectra/004_O/dipole2/weight.txt b/notebooks/test/mp-458/XSpectra/004_O/dipole2/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-458/XSpectra/004_O/dipole2/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-458/XSpectra/004_O/dipole2/xanes.in b/notebooks/test/mp-458/XSpectra/004_O/dipole2/xanes.in
deleted file mode 100644
index 31930714..00000000
--- a/notebooks/test/mp-458/XSpectra/004_O/dipole2/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 2
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 1
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 3 0 0 0
diff --git a/notebooks/test/mp-458/XSpectra/004_O/dipole3/weight.txt b/notebooks/test/mp-458/XSpectra/004_O/dipole3/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-458/XSpectra/004_O/dipole3/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-458/XSpectra/004_O/dipole3/xanes.in b/notebooks/test/mp-458/XSpectra/004_O/dipole3/xanes.in
deleted file mode 100644
index 8d279603..00000000
--- a/notebooks/test/mp-458/XSpectra/004_O/dipole3/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 2
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 0
-    xepsilon(3) = 1
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 3 0 0 0
diff --git a/notebooks/test/mp-458/XSpectra/004_O/es.in b/notebooks/test/mp-458/XSpectra/004_O/es.in
deleted file mode 100644
index 47b39446..00000000
--- a/notebooks/test/mp-458/XSpectra/004_O/es.in
+++ /dev/null
@@ -1,114 +0,0 @@
-&CONTROL
-  pseudo_dir = '../',
-  restart_mode = 'from_scratch',
-/
-&SYSTEM
-  degauss = 0.002,
-  ecutrho = 320,
-  ecutwfc = 40,
-  nspin = 1,
-  occupations = 'smearing',
-  smearing = 'gauss',
-  ibrav = 0,
-  nat = 80,
-  ntyp = 3,
-/
-&ELECTRONS
-  conv_thr = 8d-09,
-  mixing_beta = 0.4,
-/
-&IONS
-/
-&CELL
-/
-ATOMIC_SPECIES
-  O  15.9994 O.upf
-  O+  15.9994 O.fch.upf
-  Ti  47.8670 Ti.upf
-ATOMIC_POSITIONS crystal
-  Ti 0.172269 0.172269 0.172269
-  Ti 0.077731 0.077731 0.077731
-  Ti 0.327731 0.327731 0.327731
-  Ti 0.422269 0.422269 0.422269
-  Ti 0.172269 0.172269 0.672269
-  Ti 0.077731 0.077731 0.577731
-  Ti 0.327731 0.327731 0.827731
-  Ti 0.422269 0.422269 0.922269
-  Ti 0.172269 0.672269 0.172269
-  Ti 0.077731 0.577731 0.077731
-  Ti 0.327731 0.827731 0.327731
-  Ti 0.422269 0.922269 0.422269
-  Ti 0.172269 0.672269 0.672269
-  Ti 0.077731 0.577731 0.577731
-  Ti 0.327731 0.827731 0.827731
-  Ti 0.422269 0.922269 0.922269
-  Ti 0.672269 0.172269 0.172269
-  Ti 0.577731 0.077731 0.077731
-  Ti 0.827731 0.327731 0.327731
-  Ti 0.922269 0.422269 0.422269
-  Ti 0.672269 0.172269 0.672269
-  Ti 0.577731 0.077731 0.577731
-  Ti 0.827731 0.327731 0.827731
-  Ti 0.922269 0.422269 0.922269
-  Ti 0.672269 0.672269 0.172269
-  Ti 0.577731 0.577731 0.077731
-  Ti 0.827731 0.827731 0.327731
-  Ti 0.922269 0.922269 0.422269
-  Ti 0.672269 0.672269 0.672269
-  Ti 0.577731 0.577731 0.577731
-  Ti 0.827731 0.827731 0.827731
-  Ti 0.922269 0.922269 0.922269
-  O+ 0.282197 0.467803 0.125000
-  O 0.125000 0.282197 0.467803
-  O 0.467803 0.125000 0.282197
-  O 0.217803 0.032197 0.375000
-  O 0.375000 0.217803 0.032197
-  O 0.032197 0.375000 0.217803
-  O 0.282197 0.467803 0.625000
-  O 0.125000 0.282197 0.967803
-  O 0.467803 0.125000 0.782197
-  O 0.217803 0.032197 0.875000
-  O 0.375000 0.217803 0.532197
-  O 0.032197 0.375000 0.717803
-  O 0.282197 0.967803 0.125000
-  O 0.125000 0.782197 0.467803
-  O 0.467803 0.625000 0.282197
-  O 0.217803 0.532197 0.375000
-  O 0.375000 0.717803 0.032197
-  O 0.032197 0.875000 0.217803
-  O 0.282197 0.967803 0.625000
-  O 0.125000 0.782197 0.967803
-  O 0.467803 0.625000 0.782197
-  O 0.217803 0.532197 0.875000
-  O 0.375000 0.717803 0.532197
-  O 0.032197 0.875000 0.717803
-  O 0.782197 0.467803 0.125000
-  O 0.625000 0.282197 0.467803
-  O 0.967803 0.125000 0.282197
-  O 0.717803 0.032197 0.375000
-  O 0.875000 0.217803 0.032197
-  O 0.532197 0.375000 0.217803
-  O 0.782197 0.467803 0.625000
-  O 0.625000 0.282197 0.967803
-  O 0.967803 0.125000 0.782197
-  O 0.717803 0.032197 0.875000
-  O 0.875000 0.217803 0.532197
-  O 0.532197 0.375000 0.717803
-  O 0.782197 0.967803 0.125000
-  O 0.625000 0.782197 0.467803
-  O 0.967803 0.625000 0.282197
-  O 0.717803 0.532197 0.375000
-  O 0.875000 0.717803 0.032197
-  O 0.532197 0.875000 0.217803
-  O 0.782197 0.967803 0.625000
-  O 0.625000 0.782197 0.967803
-  O 0.967803 0.625000 0.782197
-  O 0.717803 0.532197 0.875000
-  O 0.875000 0.717803 0.532197
-  O 0.532197 0.875000 0.717803
-K_POINTS automatic
-  1 1 1 0 0 0
-CELL_PARAMETERS angstrom
-  9.067972 0.050898 6.074571
-  3.268735 8.458496 6.074571
-  0.073789 0.050898 10.914355
\ No newline at end of file
diff --git a/notebooks/test/mp-458/XSpectra/GS/gs.in b/notebooks/test/mp-458/XSpectra/GS/gs.in
deleted file mode 100644
index 054ebc47..00000000
--- a/notebooks/test/mp-458/XSpectra/GS/gs.in
+++ /dev/null
@@ -1,113 +0,0 @@
-&CONTROL
-  pseudo_dir = '../',
-  restart_mode = 'from_scratch',
-/
-&SYSTEM
-  degauss = 0.002,
-  ecutrho = 320,
-  ecutwfc = 40,
-  nspin = 1,
-  occupations = 'smearing',
-  smearing = 'gauss',
-  ibrav = 0,
-  nat = 80,
-  ntyp = 2,
-/
-&ELECTRONS
-  conv_thr = 8d-09,
-  mixing_beta = 0.4,
-/
-&IONS
-/
-&CELL
-/
-ATOMIC_SPECIES
-  O  15.9994 O.upf
-  Ti  47.8670 Ti.upf
-ATOMIC_POSITIONS crystal
-  Ti 0.172269 0.172269 0.172269
-  Ti 0.077731 0.077731 0.077731
-  Ti 0.327731 0.327731 0.327731
-  Ti 0.422269 0.422269 0.422269
-  Ti 0.172269 0.172269 0.672269
-  Ti 0.077731 0.077731 0.577731
-  Ti 0.327731 0.327731 0.827731
-  Ti 0.422269 0.422269 0.922269
-  Ti 0.172269 0.672269 0.172269
-  Ti 0.077731 0.577731 0.077731
-  Ti 0.327731 0.827731 0.327731
-  Ti 0.422269 0.922269 0.422269
-  Ti 0.172269 0.672269 0.672269
-  Ti 0.077731 0.577731 0.577731
-  Ti 0.327731 0.827731 0.827731
-  Ti 0.422269 0.922269 0.922269
-  Ti 0.672269 0.172269 0.172269
-  Ti 0.577731 0.077731 0.077731
-  Ti 0.827731 0.327731 0.327731
-  Ti 0.922269 0.422269 0.422269
-  Ti 0.672269 0.172269 0.672269
-  Ti 0.577731 0.077731 0.577731
-  Ti 0.827731 0.327731 0.827731
-  Ti 0.922269 0.422269 0.922269
-  Ti 0.672269 0.672269 0.172269
-  Ti 0.577731 0.577731 0.077731
-  Ti 0.827731 0.827731 0.327731
-  Ti 0.922269 0.922269 0.422269
-  Ti 0.672269 0.672269 0.672269
-  Ti 0.577731 0.577731 0.577731
-  Ti 0.827731 0.827731 0.827731
-  Ti 0.922269 0.922269 0.922269
-  O 0.282197 0.467803 0.125000
-  O 0.125000 0.282197 0.467803
-  O 0.467803 0.125000 0.282197
-  O 0.217803 0.032197 0.375000
-  O 0.375000 0.217803 0.032197
-  O 0.032197 0.375000 0.217803
-  O 0.282197 0.467803 0.625000
-  O 0.125000 0.282197 0.967803
-  O 0.467803 0.125000 0.782197
-  O 0.217803 0.032197 0.875000
-  O 0.375000 0.217803 0.532197
-  O 0.032197 0.375000 0.717803
-  O 0.282197 0.967803 0.125000
-  O 0.125000 0.782197 0.467803
-  O 0.467803 0.625000 0.282197
-  O 0.217803 0.532197 0.375000
-  O 0.375000 0.717803 0.032197
-  O 0.032197 0.875000 0.217803
-  O 0.282197 0.967803 0.625000
-  O 0.125000 0.782197 0.967803
-  O 0.467803 0.625000 0.782197
-  O 0.217803 0.532197 0.875000
-  O 0.375000 0.717803 0.532197
-  O 0.032197 0.875000 0.717803
-  O 0.782197 0.467803 0.125000
-  O 0.625000 0.282197 0.467803
-  O 0.967803 0.125000 0.282197
-  O 0.717803 0.032197 0.375000
-  O 0.875000 0.217803 0.032197
-  O 0.532197 0.375000 0.217803
-  O 0.782197 0.467803 0.625000
-  O 0.625000 0.282197 0.967803
-  O 0.967803 0.125000 0.782197
-  O 0.717803 0.032197 0.875000
-  O 0.875000 0.217803 0.532197
-  O 0.532197 0.375000 0.717803
-  O 0.782197 0.967803 0.125000
-  O 0.625000 0.782197 0.467803
-  O 0.967803 0.625000 0.282197
-  O 0.717803 0.532197 0.375000
-  O 0.875000 0.717803 0.032197
-  O 0.532197 0.875000 0.217803
-  O 0.782197 0.967803 0.625000
-  O 0.625000 0.782197 0.967803
-  O 0.967803 0.625000 0.782197
-  O 0.717803 0.532197 0.875000
-  O 0.875000 0.717803 0.532197
-  O 0.532197 0.875000 0.717803
-K_POINTS automatic
-  1 1 1 0 0 0
-CELL_PARAMETERS angstrom
-  9.067972 0.050898 6.074571
-  3.268735 8.458496 6.074571
-  0.073789 0.050898 10.914355
\ No newline at end of file
diff --git a/notebooks/test/mp-458/multiplicity.json b/notebooks/test/mp-458/multiplicity.json
deleted file mode 100644
index b19b6de4..00000000
--- a/notebooks/test/mp-458/multiplicity.json
+++ /dev/null
@@ -1,4 +0,0 @@
-{
-    "0": 4,
-    "4": 6
-}
\ No newline at end of file
diff --git a/notebooks/test/mp-754147/FDMNES/Ti/Ti_in.txt b/notebooks/test/mp-754147/FDMNES/Ti/Ti_in.txt
deleted file mode 100644
index 427007ca..00000000
--- a/notebooks/test/mp-754147/FDMNES/Ti/Ti_in.txt
+++ /dev/null
@@ -1,55 +0,0 @@
-Filout
-  Ti
-
-Range
-  -5. 0.2 60.
-
-Radius
-  5.0
-
-Energpho
-
-Memory_save
-
-Quadrupole
-
-Spinorbit
-
-SCF
-
-Full_atom
-
-Perdew
-
-Crystal 
-5.2344 5.2569 7.7575 82.4 70.5 67.7
-  3 0.1020 0.5001 0.7971
-  3 0.1989 0.0010 0.5994
-  3 0.4991 0.4998 0.9992
-  3 0.7983 0.9993 0.4034
-  22 0.6926 0.5054 0.6030
-  22 0.0022 0.0049 0.9971
-  27 0.2995 0.4998 0.4003
-  27 0.3953 0.9997 0.2097
-  27 0.9003 0.4992 0.1999
-  27 0.6061 0.9968 0.7936
-  8 0.1444 0.7555 0.1878
-  8 0.0386 0.2607 0.4076
-  8 0.3473 0.7473 0.7997
-  8 0.5459 0.7442 0.4133
-  8 0.6677 0.2457 0.1878
-  8 0.2386 0.2213 0.9980
-  8 0.4746 0.2721 0.5999
-  8 0.7644 0.7731 0.0031
-  8 0.9294 0.7248 0.5995
-  8 0.8547 0.2493 0.8007
-
-Z_Absorber
-  22
-
-Edge 
-  K
-
-Convolution 
-
-End
\ No newline at end of file
diff --git a/notebooks/test/mp-754147/POSCAR b/notebooks/test/mp-754147/POSCAR
deleted file mode 100644
index 445f144b..00000000
--- a/notebooks/test/mp-754147/POSCAR
+++ /dev/null
@@ -1,28 +0,0 @@
-Li4 Ti2 Co4 O10
-1.0
-   5.2343739999999999    0.0000000000000000    0.0000000000000000
-   1.9955010000000000    4.8633990000000002    0.0000000000000000
-   2.5852279999999999    0.0447100000000000    7.3138759999999996
-Li Ti Co O
-4 2 4 10
-direct
-   0.1019500000000000    0.5001169999999990    0.7970619999999990 Li
-   0.1988540000000000    0.0009880000000000    0.5994349999999991 Li
-   0.4991060000000000    0.4997959999999990    0.9992479999999990 Li
-   0.7983070000000000    0.9993440000000000    0.4033850000000000 Li
-   0.6926270000000000    0.5054240000000000    0.6029749999999990 Ti
-   0.0022069999999990    0.0048600000000000    0.9971289999999990 Ti
-   0.2995160000000000    0.4998200000000000    0.4003130000000000 Co
-   0.3952650000000000    0.9996969999999999    0.2096519999999990 Co
-   0.9003089999999990    0.4992069999999990    0.1998820000000000 Co
-   0.6061259999999991    0.9968220000000000    0.7936440000000000 Co
-   0.1444129999999990    0.7555069999999990    0.1877510000000000 O
-   0.0385869999999990    0.2607460000000000    0.4075680000000000 O
-   0.3473469999999990    0.7472900000000000    0.7997250000000000 O
-   0.5459010000000000    0.7441880000000000    0.4133100000000000 O
-   0.6677339999999991    0.2457309999999990    0.1878189999999990 O
-   0.2385840000000000    0.2212690000000000    0.9979760000000000 O
-   0.4746200000000000    0.2720690000000000    0.5999050000000000 O
-   0.7644240000000000    0.7730779999999990    0.0030689999999990 O
-   0.9294000000000000    0.7247509999999990    0.5994780000000000 O
-   0.8547220000000000    0.2492970000000000    0.8006740000000000 O
diff --git a/notebooks/test/mp-754147/XSpectra/010_O/dipole1/weight.txt b/notebooks/test/mp-754147/XSpectra/010_O/dipole1/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-754147/XSpectra/010_O/dipole1/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/010_O/dipole1/xanes.in b/notebooks/test/mp-754147/XSpectra/010_O/dipole1/xanes.in
deleted file mode 100644
index 4c255400..00000000
--- a/notebooks/test/mp-754147/XSpectra/010_O/dipole1/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 4
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 1
-    xepsilon(2) = 0
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/010_O/dipole2/weight.txt b/notebooks/test/mp-754147/XSpectra/010_O/dipole2/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-754147/XSpectra/010_O/dipole2/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/010_O/dipole2/xanes.in b/notebooks/test/mp-754147/XSpectra/010_O/dipole2/xanes.in
deleted file mode 100644
index 064efa5c..00000000
--- a/notebooks/test/mp-754147/XSpectra/010_O/dipole2/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 4
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 1
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/010_O/dipole3/weight.txt b/notebooks/test/mp-754147/XSpectra/010_O/dipole3/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-754147/XSpectra/010_O/dipole3/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/010_O/dipole3/xanes.in b/notebooks/test/mp-754147/XSpectra/010_O/dipole3/xanes.in
deleted file mode 100644
index fc9f0597..00000000
--- a/notebooks/test/mp-754147/XSpectra/010_O/dipole3/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 4
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 0
-    xepsilon(3) = 1
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/010_O/es.in b/notebooks/test/mp-754147/XSpectra/010_O/es.in
deleted file mode 100644
index d621dddc..00000000
--- a/notebooks/test/mp-754147/XSpectra/010_O/es.in
+++ /dev/null
@@ -1,196 +0,0 @@
-&CONTROL
-  pseudo_dir = '../',
-  restart_mode = 'from_scratch',
-/
-&SYSTEM
-  degauss = 0.002,
-  ecutrho = 320,
-  ecutwfc = 40,
-  nspin = 1,
-  occupations = 'smearing',
-  smearing = 'gauss',
-  ibrav = 0,
-  nat = 160,
-  ntyp = 5,
-/
-&ELECTRONS
-  conv_thr = 1.6d-08,
-  mixing_beta = 0.4,
-/
-&IONS
-/
-&CELL
-/
-ATOMIC_SPECIES
-  Co  58.9332 Co.upf
-  Li  6.9410 Li.upf
-  O  15.9994 O.upf
-  O+  15.9994 O.fch.upf
-  Ti  47.8670 Ti.upf
-ATOMIC_POSITIONS crystal
-  Li 0.050975 0.250058 0.398531
-  Li 0.099427 0.000494 0.299717
-  Li 0.249553 0.249898 0.499624
-  Li 0.399153 0.499672 0.201692
-  Li 0.050975 0.250058 0.898531
-  Li 0.099427 0.000494 0.799717
-  Li 0.249553 0.249898 0.999624
-  Li 0.399153 0.499672 0.701692
-  Li 0.050975 0.750058 0.398531
-  Li 0.099427 0.500494 0.299717
-  Li 0.249553 0.749898 0.499624
-  Li 0.399153 0.999672 0.201692
-  Li 0.050975 0.750058 0.898531
-  Li 0.099427 0.500494 0.799717
-  Li 0.249553 0.749898 0.999624
-  Li 0.399153 0.999672 0.701692
-  Li 0.550975 0.250058 0.398531
-  Li 0.599427 0.000494 0.299717
-  Li 0.749553 0.249898 0.499624
-  Li 0.899153 0.499672 0.201692
-  Li 0.550975 0.250058 0.898531
-  Li 0.599427 0.000494 0.799717
-  Li 0.749553 0.249898 0.999624
-  Li 0.899153 0.499672 0.701692
-  Li 0.550975 0.750058 0.398531
-  Li 0.599427 0.500494 0.299717
-  Li 0.749553 0.749898 0.499624
-  Li 0.899153 0.999672 0.201692
-  Li 0.550975 0.750058 0.898531
-  Li 0.599427 0.500494 0.799717
-  Li 0.749553 0.749898 0.999624
-  Li 0.899153 0.999672 0.701692
-  Ti 0.346313 0.252712 0.301487
-  Ti 0.001103 0.002430 0.498564
-  Ti 0.346313 0.252712 0.801487
-  Ti 0.001103 0.002430 0.998564
-  Ti 0.346313 0.752712 0.301487
-  Ti 0.001103 0.502430 0.498564
-  Ti 0.346314 0.752712 0.801487
-  Ti 0.001103 0.502430 0.998564
-  Ti 0.846314 0.252712 0.301487
-  Ti 0.501103 0.002430 0.498564
-  Ti 0.846314 0.252712 0.801487
-  Ti 0.501103 0.002430 0.998564
-  Ti 0.846313 0.752712 0.301487
-  Ti 0.501103 0.502430 0.498564
-  Ti 0.846314 0.752712 0.801487
-  Ti 0.501103 0.502430 0.998564
-  Co 0.149758 0.249910 0.200157
-  Co 0.197632 0.499848 0.104826
-  Co 0.450154 0.249603 0.099941
-  Co 0.303063 0.498411 0.396822
-  Co 0.149758 0.249910 0.700157
-  Co 0.197632 0.499849 0.604826
-  Co 0.450154 0.249603 0.599941
-  Co 0.303063 0.498411 0.896822
-  Co 0.149758 0.749910 0.200157
-  Co 0.197632 0.999849 0.104826
-  Co 0.450154 0.749603 0.099941
-  Co 0.303063 0.998411 0.396822
-  Co 0.149758 0.749910 0.700157
-  Co 0.197632 0.999849 0.604826
-  Co 0.450154 0.749603 0.599941
-  Co 0.303063 0.998411 0.896822
-  Co 0.649758 0.249910 0.200157
-  Co 0.697632 0.499848 0.104826
-  Co 0.950154 0.249603 0.099941
-  Co 0.803063 0.498411 0.396822
-  Co 0.649758 0.249910 0.700157
-  Co 0.697632 0.499849 0.604826
-  Co 0.950154 0.249603 0.599941
-  Co 0.803063 0.498411 0.896822
-  Co 0.649758 0.749910 0.200157
-  Co 0.697632 0.999849 0.104826
-  Co 0.950154 0.749603 0.099941
-  Co 0.803063 0.998411 0.396822
-  Co 0.649758 0.749910 0.700157
-  Co 0.697632 0.999849 0.604826
-  Co 0.950154 0.749603 0.599941
-  Co 0.803063 0.998411 0.896822
-  O+ 0.072206 0.377753 0.093876
-  O 0.019293 0.130373 0.203784
-  O 0.173673 0.373645 0.399863
-  O 0.272950 0.372094 0.206655
-  O 0.333867 0.122865 0.093909
-  O 0.119292 0.110634 0.498988
-  O 0.237310 0.136035 0.299953
-  O 0.382212 0.386539 0.001534
-  O 0.464700 0.362375 0.299739
-  O 0.427361 0.124648 0.400337
-  O 0.072206 0.377753 0.593876
-  O 0.019293 0.130373 0.703784
-  O 0.173673 0.373645 0.899863
-  O 0.272951 0.372094 0.706655
-  O 0.333867 0.122865 0.593909
-  O 0.119292 0.110634 0.998988
-  O 0.237310 0.136035 0.799953
-  O 0.382212 0.386539 0.501534
-  O 0.464700 0.362375 0.799739
-  O 0.427361 0.124649 0.900337
-  O 0.072206 0.877753 0.093876
-  O 0.019293 0.630373 0.203784
-  O 0.173673 0.873645 0.399863
-  O 0.272950 0.872094 0.206655
-  O 0.333867 0.622865 0.093909
-  O 0.119292 0.610635 0.498988
-  O 0.237310 0.636035 0.299953
-  O 0.382212 0.886539 0.001534
-  O 0.464700 0.862375 0.299739
-  O 0.427361 0.624648 0.400337
-  O 0.072206 0.877753 0.593876
-  O 0.019293 0.630373 0.703784
-  O 0.173673 0.873645 0.899863
-  O 0.272951 0.872094 0.706655
-  O 0.333867 0.622865 0.593909
-  O 0.119292 0.610635 0.998988
-  O 0.237310 0.636035 0.799953
-  O 0.382212 0.886539 0.501534
-  O 0.464700 0.862375 0.799739
-  O 0.427361 0.624649 0.900337
-  O 0.572206 0.377753 0.093876
-  O 0.519293 0.130373 0.203784
-  O 0.673673 0.373645 0.399863
-  O 0.772950 0.372094 0.206655
-  O 0.833867 0.122865 0.093909
-  O 0.619292 0.110634 0.498988
-  O 0.737310 0.136035 0.299953
-  O 0.882212 0.386539 0.001534
-  O 0.964700 0.362375 0.299739
-  O 0.927361 0.124648 0.400337
-  O 0.572206 0.377753 0.593876
-  O 0.519293 0.130373 0.703784
-  O 0.673673 0.373645 0.899863
-  O 0.772950 0.372094 0.706655
-  O 0.833867 0.122865 0.593909
-  O 0.619292 0.110634 0.998988
-  O 0.737310 0.136035 0.799953
-  O 0.882212 0.386539 0.501534
-  O 0.964700 0.362375 0.799739
-  O 0.927361 0.124649 0.900337
-  O 0.572206 0.877753 0.093876
-  O 0.519293 0.630373 0.203784
-  O 0.673673 0.873645 0.399863
-  O 0.772950 0.872094 0.206655
-  O 0.833867 0.622865 0.093909
-  O 0.619292 0.610635 0.498988
-  O 0.737310 0.636035 0.299953
-  O 0.882212 0.886539 0.001534
-  O 0.964700 0.862375 0.299739
-  O 0.927361 0.624648 0.400337
-  O 0.572206 0.877753 0.593876
-  O 0.519293 0.630373 0.703784
-  O 0.673673 0.873645 0.899863
-  O 0.772950 0.872094 0.706655
-  O 0.833867 0.622865 0.593909
-  O 0.619292 0.610635 0.998988
-  O 0.737310 0.636035 0.799953
-  O 0.882212 0.886539 0.501534
-  O 0.964700 0.862375 0.799739
-  O 0.927361 0.624649 0.900337
-K_POINTS automatic
-  1 1 1 0 0 0
-CELL_PARAMETERS angstrom
-  10.468748 0.000000 0.000000
-  3.991002 9.726798 0.000000
-  5.170456 0.089420 14.627752
\ No newline at end of file
diff --git a/notebooks/test/mp-754147/XSpectra/011_O/dipole1/weight.txt b/notebooks/test/mp-754147/XSpectra/011_O/dipole1/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-754147/XSpectra/011_O/dipole1/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/011_O/dipole1/xanes.in b/notebooks/test/mp-754147/XSpectra/011_O/dipole1/xanes.in
deleted file mode 100644
index 4c255400..00000000
--- a/notebooks/test/mp-754147/XSpectra/011_O/dipole1/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 4
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 1
-    xepsilon(2) = 0
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/011_O/dipole2/weight.txt b/notebooks/test/mp-754147/XSpectra/011_O/dipole2/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-754147/XSpectra/011_O/dipole2/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/011_O/dipole2/xanes.in b/notebooks/test/mp-754147/XSpectra/011_O/dipole2/xanes.in
deleted file mode 100644
index 064efa5c..00000000
--- a/notebooks/test/mp-754147/XSpectra/011_O/dipole2/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 4
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 1
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/011_O/dipole3/weight.txt b/notebooks/test/mp-754147/XSpectra/011_O/dipole3/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-754147/XSpectra/011_O/dipole3/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/011_O/dipole3/xanes.in b/notebooks/test/mp-754147/XSpectra/011_O/dipole3/xanes.in
deleted file mode 100644
index fc9f0597..00000000
--- a/notebooks/test/mp-754147/XSpectra/011_O/dipole3/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 4
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 0
-    xepsilon(3) = 1
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/011_O/es.in b/notebooks/test/mp-754147/XSpectra/011_O/es.in
deleted file mode 100644
index e25e4b29..00000000
--- a/notebooks/test/mp-754147/XSpectra/011_O/es.in
+++ /dev/null
@@ -1,196 +0,0 @@
-&CONTROL
-  pseudo_dir = '../',
-  restart_mode = 'from_scratch',
-/
-&SYSTEM
-  degauss = 0.002,
-  ecutrho = 320,
-  ecutwfc = 40,
-  nspin = 1,
-  occupations = 'smearing',
-  smearing = 'gauss',
-  ibrav = 0,
-  nat = 160,
-  ntyp = 5,
-/
-&ELECTRONS
-  conv_thr = 1.6d-08,
-  mixing_beta = 0.4,
-/
-&IONS
-/
-&CELL
-/
-ATOMIC_SPECIES
-  Co  58.9332 Co.upf
-  Li  6.9410 Li.upf
-  O  15.9994 O.upf
-  O+  15.9994 O.fch.upf
-  Ti  47.8670 Ti.upf
-ATOMIC_POSITIONS crystal
-  Li 0.050975 0.250058 0.398531
-  Li 0.099427 0.000494 0.299717
-  Li 0.249553 0.249898 0.499624
-  Li 0.399153 0.499672 0.201692
-  Li 0.050975 0.250058 0.898531
-  Li 0.099427 0.000494 0.799717
-  Li 0.249553 0.249898 0.999624
-  Li 0.399153 0.499672 0.701692
-  Li 0.050975 0.750058 0.398531
-  Li 0.099427 0.500494 0.299717
-  Li 0.249553 0.749898 0.499624
-  Li 0.399153 0.999672 0.201692
-  Li 0.050975 0.750058 0.898531
-  Li 0.099427 0.500494 0.799717
-  Li 0.249553 0.749898 0.999624
-  Li 0.399153 0.999672 0.701692
-  Li 0.550975 0.250058 0.398531
-  Li 0.599427 0.000494 0.299717
-  Li 0.749553 0.249898 0.499624
-  Li 0.899153 0.499672 0.201692
-  Li 0.550975 0.250058 0.898531
-  Li 0.599427 0.000494 0.799717
-  Li 0.749553 0.249898 0.999624
-  Li 0.899153 0.499672 0.701692
-  Li 0.550975 0.750058 0.398531
-  Li 0.599427 0.500494 0.299717
-  Li 0.749553 0.749898 0.499624
-  Li 0.899153 0.999672 0.201692
-  Li 0.550975 0.750058 0.898531
-  Li 0.599427 0.500494 0.799717
-  Li 0.749553 0.749898 0.999624
-  Li 0.899153 0.999672 0.701692
-  Ti 0.346313 0.252712 0.301487
-  Ti 0.001103 0.002430 0.498564
-  Ti 0.346313 0.252712 0.801487
-  Ti 0.001103 0.002430 0.998564
-  Ti 0.346313 0.752712 0.301487
-  Ti 0.001103 0.502430 0.498564
-  Ti 0.346314 0.752712 0.801487
-  Ti 0.001103 0.502430 0.998564
-  Ti 0.846314 0.252712 0.301487
-  Ti 0.501103 0.002430 0.498564
-  Ti 0.846314 0.252712 0.801487
-  Ti 0.501103 0.002430 0.998564
-  Ti 0.846313 0.752712 0.301487
-  Ti 0.501103 0.502430 0.498564
-  Ti 0.846314 0.752712 0.801487
-  Ti 0.501103 0.502430 0.998564
-  Co 0.149758 0.249910 0.200157
-  Co 0.197632 0.499848 0.104826
-  Co 0.450154 0.249603 0.099941
-  Co 0.303063 0.498411 0.396822
-  Co 0.149758 0.249910 0.700157
-  Co 0.197632 0.499849 0.604826
-  Co 0.450154 0.249603 0.599941
-  Co 0.303063 0.498411 0.896822
-  Co 0.149758 0.749910 0.200157
-  Co 0.197632 0.999849 0.104826
-  Co 0.450154 0.749603 0.099941
-  Co 0.303063 0.998411 0.396822
-  Co 0.149758 0.749910 0.700157
-  Co 0.197632 0.999849 0.604826
-  Co 0.450154 0.749603 0.599941
-  Co 0.303063 0.998411 0.896822
-  Co 0.649758 0.249910 0.200157
-  Co 0.697632 0.499848 0.104826
-  Co 0.950154 0.249603 0.099941
-  Co 0.803063 0.498411 0.396822
-  Co 0.649758 0.249910 0.700157
-  Co 0.697632 0.499849 0.604826
-  Co 0.950154 0.249603 0.599941
-  Co 0.803063 0.498411 0.896822
-  Co 0.649758 0.749910 0.200157
-  Co 0.697632 0.999849 0.104826
-  Co 0.950154 0.749603 0.099941
-  Co 0.803063 0.998411 0.396822
-  Co 0.649758 0.749910 0.700157
-  Co 0.697632 0.999849 0.604826
-  Co 0.950154 0.749603 0.599941
-  Co 0.803063 0.998411 0.896822
-  O 0.072206 0.377753 0.093876
-  O+ 0.019293 0.130373 0.203784
-  O 0.173673 0.373645 0.399863
-  O 0.272950 0.372094 0.206655
-  O 0.333867 0.122865 0.093909
-  O 0.119292 0.110634 0.498988
-  O 0.237310 0.136035 0.299953
-  O 0.382212 0.386539 0.001534
-  O 0.464700 0.362375 0.299739
-  O 0.427361 0.124648 0.400337
-  O 0.072206 0.377753 0.593876
-  O 0.019293 0.130373 0.703784
-  O 0.173673 0.373645 0.899863
-  O 0.272951 0.372094 0.706655
-  O 0.333867 0.122865 0.593909
-  O 0.119292 0.110634 0.998988
-  O 0.237310 0.136035 0.799953
-  O 0.382212 0.386539 0.501534
-  O 0.464700 0.362375 0.799739
-  O 0.427361 0.124649 0.900337
-  O 0.072206 0.877753 0.093876
-  O 0.019293 0.630373 0.203784
-  O 0.173673 0.873645 0.399863
-  O 0.272950 0.872094 0.206655
-  O 0.333867 0.622865 0.093909
-  O 0.119292 0.610635 0.498988
-  O 0.237310 0.636035 0.299953
-  O 0.382212 0.886539 0.001534
-  O 0.464700 0.862375 0.299739
-  O 0.427361 0.624648 0.400337
-  O 0.072206 0.877753 0.593876
-  O 0.019293 0.630373 0.703784
-  O 0.173673 0.873645 0.899863
-  O 0.272951 0.872094 0.706655
-  O 0.333867 0.622865 0.593909
-  O 0.119292 0.610635 0.998988
-  O 0.237310 0.636035 0.799953
-  O 0.382212 0.886539 0.501534
-  O 0.464700 0.862375 0.799739
-  O 0.427361 0.624649 0.900337
-  O 0.572206 0.377753 0.093876
-  O 0.519293 0.130373 0.203784
-  O 0.673673 0.373645 0.399863
-  O 0.772950 0.372094 0.206655
-  O 0.833867 0.122865 0.093909
-  O 0.619292 0.110634 0.498988
-  O 0.737310 0.136035 0.299953
-  O 0.882212 0.386539 0.001534
-  O 0.964700 0.362375 0.299739
-  O 0.927361 0.124648 0.400337
-  O 0.572206 0.377753 0.593876
-  O 0.519293 0.130373 0.703784
-  O 0.673673 0.373645 0.899863
-  O 0.772950 0.372094 0.706655
-  O 0.833867 0.122865 0.593909
-  O 0.619292 0.110634 0.998988
-  O 0.737310 0.136035 0.799953
-  O 0.882212 0.386539 0.501534
-  O 0.964700 0.362375 0.799739
-  O 0.927361 0.124649 0.900337
-  O 0.572206 0.877753 0.093876
-  O 0.519293 0.630373 0.203784
-  O 0.673673 0.873645 0.399863
-  O 0.772950 0.872094 0.206655
-  O 0.833867 0.622865 0.093909
-  O 0.619292 0.610635 0.498988
-  O 0.737310 0.636035 0.299953
-  O 0.882212 0.886539 0.001534
-  O 0.964700 0.862375 0.299739
-  O 0.927361 0.624648 0.400337
-  O 0.572206 0.877753 0.593876
-  O 0.519293 0.630373 0.703784
-  O 0.673673 0.873645 0.899863
-  O 0.772950 0.872094 0.706655
-  O 0.833867 0.622865 0.593909
-  O 0.619292 0.610635 0.998988
-  O 0.737310 0.636035 0.799953
-  O 0.882212 0.886539 0.501534
-  O 0.964700 0.862375 0.799739
-  O 0.927361 0.624649 0.900337
-K_POINTS automatic
-  1 1 1 0 0 0
-CELL_PARAMETERS angstrom
-  10.468748 0.000000 0.000000
-  3.991002 9.726798 0.000000
-  5.170456 0.089420 14.627752
\ No newline at end of file
diff --git a/notebooks/test/mp-754147/XSpectra/012_O/dipole1/weight.txt b/notebooks/test/mp-754147/XSpectra/012_O/dipole1/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-754147/XSpectra/012_O/dipole1/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/012_O/dipole1/xanes.in b/notebooks/test/mp-754147/XSpectra/012_O/dipole1/xanes.in
deleted file mode 100644
index 4c255400..00000000
--- a/notebooks/test/mp-754147/XSpectra/012_O/dipole1/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 4
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 1
-    xepsilon(2) = 0
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/012_O/dipole2/weight.txt b/notebooks/test/mp-754147/XSpectra/012_O/dipole2/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-754147/XSpectra/012_O/dipole2/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/012_O/dipole2/xanes.in b/notebooks/test/mp-754147/XSpectra/012_O/dipole2/xanes.in
deleted file mode 100644
index 064efa5c..00000000
--- a/notebooks/test/mp-754147/XSpectra/012_O/dipole2/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 4
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 1
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/012_O/dipole3/weight.txt b/notebooks/test/mp-754147/XSpectra/012_O/dipole3/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-754147/XSpectra/012_O/dipole3/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/012_O/dipole3/xanes.in b/notebooks/test/mp-754147/XSpectra/012_O/dipole3/xanes.in
deleted file mode 100644
index fc9f0597..00000000
--- a/notebooks/test/mp-754147/XSpectra/012_O/dipole3/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 4
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 0
-    xepsilon(3) = 1
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/012_O/es.in b/notebooks/test/mp-754147/XSpectra/012_O/es.in
deleted file mode 100644
index e85f615d..00000000
--- a/notebooks/test/mp-754147/XSpectra/012_O/es.in
+++ /dev/null
@@ -1,196 +0,0 @@
-&CONTROL
-  pseudo_dir = '../',
-  restart_mode = 'from_scratch',
-/
-&SYSTEM
-  degauss = 0.002,
-  ecutrho = 320,
-  ecutwfc = 40,
-  nspin = 1,
-  occupations = 'smearing',
-  smearing = 'gauss',
-  ibrav = 0,
-  nat = 160,
-  ntyp = 5,
-/
-&ELECTRONS
-  conv_thr = 1.6d-08,
-  mixing_beta = 0.4,
-/
-&IONS
-/
-&CELL
-/
-ATOMIC_SPECIES
-  Co  58.9332 Co.upf
-  Li  6.9410 Li.upf
-  O  15.9994 O.upf
-  O+  15.9994 O.fch.upf
-  Ti  47.8670 Ti.upf
-ATOMIC_POSITIONS crystal
-  Li 0.050975 0.250058 0.398531
-  Li 0.099427 0.000494 0.299717
-  Li 0.249553 0.249898 0.499624
-  Li 0.399153 0.499672 0.201692
-  Li 0.050975 0.250058 0.898531
-  Li 0.099427 0.000494 0.799717
-  Li 0.249553 0.249898 0.999624
-  Li 0.399153 0.499672 0.701692
-  Li 0.050975 0.750058 0.398531
-  Li 0.099427 0.500494 0.299717
-  Li 0.249553 0.749898 0.499624
-  Li 0.399153 0.999672 0.201692
-  Li 0.050975 0.750058 0.898531
-  Li 0.099427 0.500494 0.799717
-  Li 0.249553 0.749898 0.999624
-  Li 0.399153 0.999672 0.701692
-  Li 0.550975 0.250058 0.398531
-  Li 0.599427 0.000494 0.299717
-  Li 0.749553 0.249898 0.499624
-  Li 0.899153 0.499672 0.201692
-  Li 0.550975 0.250058 0.898531
-  Li 0.599427 0.000494 0.799717
-  Li 0.749553 0.249898 0.999624
-  Li 0.899153 0.499672 0.701692
-  Li 0.550975 0.750058 0.398531
-  Li 0.599427 0.500494 0.299717
-  Li 0.749553 0.749898 0.499624
-  Li 0.899153 0.999672 0.201692
-  Li 0.550975 0.750058 0.898531
-  Li 0.599427 0.500494 0.799717
-  Li 0.749553 0.749898 0.999624
-  Li 0.899153 0.999672 0.701692
-  Ti 0.346313 0.252712 0.301487
-  Ti 0.001103 0.002430 0.498564
-  Ti 0.346313 0.252712 0.801487
-  Ti 0.001103 0.002430 0.998564
-  Ti 0.346313 0.752712 0.301487
-  Ti 0.001103 0.502430 0.498564
-  Ti 0.346314 0.752712 0.801487
-  Ti 0.001103 0.502430 0.998564
-  Ti 0.846314 0.252712 0.301487
-  Ti 0.501103 0.002430 0.498564
-  Ti 0.846314 0.252712 0.801487
-  Ti 0.501103 0.002430 0.998564
-  Ti 0.846313 0.752712 0.301487
-  Ti 0.501103 0.502430 0.498564
-  Ti 0.846314 0.752712 0.801487
-  Ti 0.501103 0.502430 0.998564
-  Co 0.149758 0.249910 0.200157
-  Co 0.197632 0.499848 0.104826
-  Co 0.450154 0.249603 0.099941
-  Co 0.303063 0.498411 0.396822
-  Co 0.149758 0.249910 0.700157
-  Co 0.197632 0.499849 0.604826
-  Co 0.450154 0.249603 0.599941
-  Co 0.303063 0.498411 0.896822
-  Co 0.149758 0.749910 0.200157
-  Co 0.197632 0.999849 0.104826
-  Co 0.450154 0.749603 0.099941
-  Co 0.303063 0.998411 0.396822
-  Co 0.149758 0.749910 0.700157
-  Co 0.197632 0.999849 0.604826
-  Co 0.450154 0.749603 0.599941
-  Co 0.303063 0.998411 0.896822
-  Co 0.649758 0.249910 0.200157
-  Co 0.697632 0.499848 0.104826
-  Co 0.950154 0.249603 0.099941
-  Co 0.803063 0.498411 0.396822
-  Co 0.649758 0.249910 0.700157
-  Co 0.697632 0.499849 0.604826
-  Co 0.950154 0.249603 0.599941
-  Co 0.803063 0.498411 0.896822
-  Co 0.649758 0.749910 0.200157
-  Co 0.697632 0.999849 0.104826
-  Co 0.950154 0.749603 0.099941
-  Co 0.803063 0.998411 0.396822
-  Co 0.649758 0.749910 0.700157
-  Co 0.697632 0.999849 0.604826
-  Co 0.950154 0.749603 0.599941
-  Co 0.803063 0.998411 0.896822
-  O 0.072206 0.377753 0.093876
-  O 0.019293 0.130373 0.203784
-  O+ 0.173673 0.373645 0.399863
-  O 0.272950 0.372094 0.206655
-  O 0.333867 0.122865 0.093909
-  O 0.119292 0.110634 0.498988
-  O 0.237310 0.136035 0.299953
-  O 0.382212 0.386539 0.001534
-  O 0.464700 0.362375 0.299739
-  O 0.427361 0.124648 0.400337
-  O 0.072206 0.377753 0.593876
-  O 0.019293 0.130373 0.703784
-  O 0.173673 0.373645 0.899863
-  O 0.272951 0.372094 0.706655
-  O 0.333867 0.122865 0.593909
-  O 0.119292 0.110634 0.998988
-  O 0.237310 0.136035 0.799953
-  O 0.382212 0.386539 0.501534
-  O 0.464700 0.362375 0.799739
-  O 0.427361 0.124649 0.900337
-  O 0.072206 0.877753 0.093876
-  O 0.019293 0.630373 0.203784
-  O 0.173673 0.873645 0.399863
-  O 0.272950 0.872094 0.206655
-  O 0.333867 0.622865 0.093909
-  O 0.119292 0.610635 0.498988
-  O 0.237310 0.636035 0.299953
-  O 0.382212 0.886539 0.001534
-  O 0.464700 0.862375 0.299739
-  O 0.427361 0.624648 0.400337
-  O 0.072206 0.877753 0.593876
-  O 0.019293 0.630373 0.703784
-  O 0.173673 0.873645 0.899863
-  O 0.272951 0.872094 0.706655
-  O 0.333867 0.622865 0.593909
-  O 0.119292 0.610635 0.998988
-  O 0.237310 0.636035 0.799953
-  O 0.382212 0.886539 0.501534
-  O 0.464700 0.862375 0.799739
-  O 0.427361 0.624649 0.900337
-  O 0.572206 0.377753 0.093876
-  O 0.519293 0.130373 0.203784
-  O 0.673673 0.373645 0.399863
-  O 0.772950 0.372094 0.206655
-  O 0.833867 0.122865 0.093909
-  O 0.619292 0.110634 0.498988
-  O 0.737310 0.136035 0.299953
-  O 0.882212 0.386539 0.001534
-  O 0.964700 0.362375 0.299739
-  O 0.927361 0.124648 0.400337
-  O 0.572206 0.377753 0.593876
-  O 0.519293 0.130373 0.703784
-  O 0.673673 0.373645 0.899863
-  O 0.772950 0.372094 0.706655
-  O 0.833867 0.122865 0.593909
-  O 0.619292 0.110634 0.998988
-  O 0.737310 0.136035 0.799953
-  O 0.882212 0.386539 0.501534
-  O 0.964700 0.362375 0.799739
-  O 0.927361 0.124649 0.900337
-  O 0.572206 0.877753 0.093876
-  O 0.519293 0.630373 0.203784
-  O 0.673673 0.873645 0.399863
-  O 0.772950 0.872094 0.206655
-  O 0.833867 0.622865 0.093909
-  O 0.619292 0.610635 0.498988
-  O 0.737310 0.636035 0.299953
-  O 0.882212 0.886539 0.001534
-  O 0.964700 0.862375 0.299739
-  O 0.927361 0.624648 0.400337
-  O 0.572206 0.877753 0.593876
-  O 0.519293 0.630373 0.703784
-  O 0.673673 0.873645 0.899863
-  O 0.772950 0.872094 0.706655
-  O 0.833867 0.622865 0.593909
-  O 0.619292 0.610635 0.998988
-  O 0.737310 0.636035 0.799953
-  O 0.882212 0.886539 0.501534
-  O 0.964700 0.862375 0.799739
-  O 0.927361 0.624649 0.900337
-K_POINTS automatic
-  1 1 1 0 0 0
-CELL_PARAMETERS angstrom
-  10.468748 0.000000 0.000000
-  3.991002 9.726798 0.000000
-  5.170456 0.089420 14.627752
\ No newline at end of file
diff --git a/notebooks/test/mp-754147/XSpectra/013_O/dipole1/weight.txt b/notebooks/test/mp-754147/XSpectra/013_O/dipole1/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-754147/XSpectra/013_O/dipole1/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/013_O/dipole1/xanes.in b/notebooks/test/mp-754147/XSpectra/013_O/dipole1/xanes.in
deleted file mode 100644
index 4c255400..00000000
--- a/notebooks/test/mp-754147/XSpectra/013_O/dipole1/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 4
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 1
-    xepsilon(2) = 0
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/013_O/dipole2/weight.txt b/notebooks/test/mp-754147/XSpectra/013_O/dipole2/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-754147/XSpectra/013_O/dipole2/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/013_O/dipole2/xanes.in b/notebooks/test/mp-754147/XSpectra/013_O/dipole2/xanes.in
deleted file mode 100644
index 064efa5c..00000000
--- a/notebooks/test/mp-754147/XSpectra/013_O/dipole2/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 4
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 1
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/013_O/dipole3/weight.txt b/notebooks/test/mp-754147/XSpectra/013_O/dipole3/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-754147/XSpectra/013_O/dipole3/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/013_O/dipole3/xanes.in b/notebooks/test/mp-754147/XSpectra/013_O/dipole3/xanes.in
deleted file mode 100644
index fc9f0597..00000000
--- a/notebooks/test/mp-754147/XSpectra/013_O/dipole3/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 4
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 0
-    xepsilon(3) = 1
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/013_O/es.in b/notebooks/test/mp-754147/XSpectra/013_O/es.in
deleted file mode 100644
index 96b1067f..00000000
--- a/notebooks/test/mp-754147/XSpectra/013_O/es.in
+++ /dev/null
@@ -1,196 +0,0 @@
-&CONTROL
-  pseudo_dir = '../',
-  restart_mode = 'from_scratch',
-/
-&SYSTEM
-  degauss = 0.002,
-  ecutrho = 320,
-  ecutwfc = 40,
-  nspin = 1,
-  occupations = 'smearing',
-  smearing = 'gauss',
-  ibrav = 0,
-  nat = 160,
-  ntyp = 5,
-/
-&ELECTRONS
-  conv_thr = 1.6d-08,
-  mixing_beta = 0.4,
-/
-&IONS
-/
-&CELL
-/
-ATOMIC_SPECIES
-  Co  58.9332 Co.upf
-  Li  6.9410 Li.upf
-  O  15.9994 O.upf
-  O+  15.9994 O.fch.upf
-  Ti  47.8670 Ti.upf
-ATOMIC_POSITIONS crystal
-  Li 0.050975 0.250058 0.398531
-  Li 0.099427 0.000494 0.299717
-  Li 0.249553 0.249898 0.499624
-  Li 0.399153 0.499672 0.201692
-  Li 0.050975 0.250058 0.898531
-  Li 0.099427 0.000494 0.799717
-  Li 0.249553 0.249898 0.999624
-  Li 0.399153 0.499672 0.701692
-  Li 0.050975 0.750058 0.398531
-  Li 0.099427 0.500494 0.299717
-  Li 0.249553 0.749898 0.499624
-  Li 0.399153 0.999672 0.201692
-  Li 0.050975 0.750058 0.898531
-  Li 0.099427 0.500494 0.799717
-  Li 0.249553 0.749898 0.999624
-  Li 0.399153 0.999672 0.701692
-  Li 0.550975 0.250058 0.398531
-  Li 0.599427 0.000494 0.299717
-  Li 0.749553 0.249898 0.499624
-  Li 0.899153 0.499672 0.201692
-  Li 0.550975 0.250058 0.898531
-  Li 0.599427 0.000494 0.799717
-  Li 0.749553 0.249898 0.999624
-  Li 0.899153 0.499672 0.701692
-  Li 0.550975 0.750058 0.398531
-  Li 0.599427 0.500494 0.299717
-  Li 0.749553 0.749898 0.499624
-  Li 0.899153 0.999672 0.201692
-  Li 0.550975 0.750058 0.898531
-  Li 0.599427 0.500494 0.799717
-  Li 0.749553 0.749898 0.999624
-  Li 0.899153 0.999672 0.701692
-  Ti 0.346313 0.252712 0.301487
-  Ti 0.001103 0.002430 0.498564
-  Ti 0.346313 0.252712 0.801487
-  Ti 0.001103 0.002430 0.998564
-  Ti 0.346313 0.752712 0.301487
-  Ti 0.001103 0.502430 0.498564
-  Ti 0.346314 0.752712 0.801487
-  Ti 0.001103 0.502430 0.998564
-  Ti 0.846314 0.252712 0.301487
-  Ti 0.501103 0.002430 0.498564
-  Ti 0.846314 0.252712 0.801487
-  Ti 0.501103 0.002430 0.998564
-  Ti 0.846313 0.752712 0.301487
-  Ti 0.501103 0.502430 0.498564
-  Ti 0.846314 0.752712 0.801487
-  Ti 0.501103 0.502430 0.998564
-  Co 0.149758 0.249910 0.200157
-  Co 0.197632 0.499848 0.104826
-  Co 0.450154 0.249603 0.099941
-  Co 0.303063 0.498411 0.396822
-  Co 0.149758 0.249910 0.700157
-  Co 0.197632 0.499849 0.604826
-  Co 0.450154 0.249603 0.599941
-  Co 0.303063 0.498411 0.896822
-  Co 0.149758 0.749910 0.200157
-  Co 0.197632 0.999849 0.104826
-  Co 0.450154 0.749603 0.099941
-  Co 0.303063 0.998411 0.396822
-  Co 0.149758 0.749910 0.700157
-  Co 0.197632 0.999849 0.604826
-  Co 0.450154 0.749603 0.599941
-  Co 0.303063 0.998411 0.896822
-  Co 0.649758 0.249910 0.200157
-  Co 0.697632 0.499848 0.104826
-  Co 0.950154 0.249603 0.099941
-  Co 0.803063 0.498411 0.396822
-  Co 0.649758 0.249910 0.700157
-  Co 0.697632 0.499849 0.604826
-  Co 0.950154 0.249603 0.599941
-  Co 0.803063 0.498411 0.896822
-  Co 0.649758 0.749910 0.200157
-  Co 0.697632 0.999849 0.104826
-  Co 0.950154 0.749603 0.099941
-  Co 0.803063 0.998411 0.396822
-  Co 0.649758 0.749910 0.700157
-  Co 0.697632 0.999849 0.604826
-  Co 0.950154 0.749603 0.599941
-  Co 0.803063 0.998411 0.896822
-  O 0.072206 0.377753 0.093876
-  O 0.019293 0.130373 0.203784
-  O 0.173673 0.373645 0.399863
-  O+ 0.272950 0.372094 0.206655
-  O 0.333867 0.122865 0.093909
-  O 0.119292 0.110634 0.498988
-  O 0.237310 0.136035 0.299953
-  O 0.382212 0.386539 0.001534
-  O 0.464700 0.362375 0.299739
-  O 0.427361 0.124648 0.400337
-  O 0.072206 0.377753 0.593876
-  O 0.019293 0.130373 0.703784
-  O 0.173673 0.373645 0.899863
-  O 0.272951 0.372094 0.706655
-  O 0.333867 0.122865 0.593909
-  O 0.119292 0.110634 0.998988
-  O 0.237310 0.136035 0.799953
-  O 0.382212 0.386539 0.501534
-  O 0.464700 0.362375 0.799739
-  O 0.427361 0.124649 0.900337
-  O 0.072206 0.877753 0.093876
-  O 0.019293 0.630373 0.203784
-  O 0.173673 0.873645 0.399863
-  O 0.272950 0.872094 0.206655
-  O 0.333867 0.622865 0.093909
-  O 0.119292 0.610635 0.498988
-  O 0.237310 0.636035 0.299953
-  O 0.382212 0.886539 0.001534
-  O 0.464700 0.862375 0.299739
-  O 0.427361 0.624648 0.400337
-  O 0.072206 0.877753 0.593876
-  O 0.019293 0.630373 0.703784
-  O 0.173673 0.873645 0.899863
-  O 0.272951 0.872094 0.706655
-  O 0.333867 0.622865 0.593909
-  O 0.119292 0.610635 0.998988
-  O 0.237310 0.636035 0.799953
-  O 0.382212 0.886539 0.501534
-  O 0.464700 0.862375 0.799739
-  O 0.427361 0.624649 0.900337
-  O 0.572206 0.377753 0.093876
-  O 0.519293 0.130373 0.203784
-  O 0.673673 0.373645 0.399863
-  O 0.772950 0.372094 0.206655
-  O 0.833867 0.122865 0.093909
-  O 0.619292 0.110634 0.498988
-  O 0.737310 0.136035 0.299953
-  O 0.882212 0.386539 0.001534
-  O 0.964700 0.362375 0.299739
-  O 0.927361 0.124648 0.400337
-  O 0.572206 0.377753 0.593876
-  O 0.519293 0.130373 0.703784
-  O 0.673673 0.373645 0.899863
-  O 0.772950 0.372094 0.706655
-  O 0.833867 0.122865 0.593909
-  O 0.619292 0.110634 0.998988
-  O 0.737310 0.136035 0.799953
-  O 0.882212 0.386539 0.501534
-  O 0.964700 0.362375 0.799739
-  O 0.927361 0.124649 0.900337
-  O 0.572206 0.877753 0.093876
-  O 0.519293 0.630373 0.203784
-  O 0.673673 0.873645 0.399863
-  O 0.772950 0.872094 0.206655
-  O 0.833867 0.622865 0.093909
-  O 0.619292 0.610635 0.498988
-  O 0.737310 0.636035 0.299953
-  O 0.882212 0.886539 0.001534
-  O 0.964700 0.862375 0.299739
-  O 0.927361 0.624648 0.400337
-  O 0.572206 0.877753 0.593876
-  O 0.519293 0.630373 0.703784
-  O 0.673673 0.873645 0.899863
-  O 0.772950 0.872094 0.706655
-  O 0.833867 0.622865 0.593909
-  O 0.619292 0.610635 0.998988
-  O 0.737310 0.636035 0.799953
-  O 0.882212 0.886539 0.501534
-  O 0.964700 0.862375 0.799739
-  O 0.927361 0.624649 0.900337
-K_POINTS automatic
-  1 1 1 0 0 0
-CELL_PARAMETERS angstrom
-  10.468748 0.000000 0.000000
-  3.991002 9.726798 0.000000
-  5.170456 0.089420 14.627752
\ No newline at end of file
diff --git a/notebooks/test/mp-754147/XSpectra/014_O/dipole1/weight.txt b/notebooks/test/mp-754147/XSpectra/014_O/dipole1/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-754147/XSpectra/014_O/dipole1/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/014_O/dipole1/xanes.in b/notebooks/test/mp-754147/XSpectra/014_O/dipole1/xanes.in
deleted file mode 100644
index 4c255400..00000000
--- a/notebooks/test/mp-754147/XSpectra/014_O/dipole1/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 4
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 1
-    xepsilon(2) = 0
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/014_O/dipole2/weight.txt b/notebooks/test/mp-754147/XSpectra/014_O/dipole2/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-754147/XSpectra/014_O/dipole2/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/014_O/dipole2/xanes.in b/notebooks/test/mp-754147/XSpectra/014_O/dipole2/xanes.in
deleted file mode 100644
index 064efa5c..00000000
--- a/notebooks/test/mp-754147/XSpectra/014_O/dipole2/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 4
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 1
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/014_O/dipole3/weight.txt b/notebooks/test/mp-754147/XSpectra/014_O/dipole3/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-754147/XSpectra/014_O/dipole3/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/014_O/dipole3/xanes.in b/notebooks/test/mp-754147/XSpectra/014_O/dipole3/xanes.in
deleted file mode 100644
index fc9f0597..00000000
--- a/notebooks/test/mp-754147/XSpectra/014_O/dipole3/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 4
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 0
-    xepsilon(3) = 1
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/014_O/es.in b/notebooks/test/mp-754147/XSpectra/014_O/es.in
deleted file mode 100644
index 4b579183..00000000
--- a/notebooks/test/mp-754147/XSpectra/014_O/es.in
+++ /dev/null
@@ -1,196 +0,0 @@
-&CONTROL
-  pseudo_dir = '../',
-  restart_mode = 'from_scratch',
-/
-&SYSTEM
-  degauss = 0.002,
-  ecutrho = 320,
-  ecutwfc = 40,
-  nspin = 1,
-  occupations = 'smearing',
-  smearing = 'gauss',
-  ibrav = 0,
-  nat = 160,
-  ntyp = 5,
-/
-&ELECTRONS
-  conv_thr = 1.6d-08,
-  mixing_beta = 0.4,
-/
-&IONS
-/
-&CELL
-/
-ATOMIC_SPECIES
-  Co  58.9332 Co.upf
-  Li  6.9410 Li.upf
-  O  15.9994 O.upf
-  O+  15.9994 O.fch.upf
-  Ti  47.8670 Ti.upf
-ATOMIC_POSITIONS crystal
-  Li 0.050975 0.250058 0.398531
-  Li 0.099427 0.000494 0.299717
-  Li 0.249553 0.249898 0.499624
-  Li 0.399153 0.499672 0.201692
-  Li 0.050975 0.250058 0.898531
-  Li 0.099427 0.000494 0.799717
-  Li 0.249553 0.249898 0.999624
-  Li 0.399153 0.499672 0.701692
-  Li 0.050975 0.750058 0.398531
-  Li 0.099427 0.500494 0.299717
-  Li 0.249553 0.749898 0.499624
-  Li 0.399153 0.999672 0.201692
-  Li 0.050975 0.750058 0.898531
-  Li 0.099427 0.500494 0.799717
-  Li 0.249553 0.749898 0.999624
-  Li 0.399153 0.999672 0.701692
-  Li 0.550975 0.250058 0.398531
-  Li 0.599427 0.000494 0.299717
-  Li 0.749553 0.249898 0.499624
-  Li 0.899153 0.499672 0.201692
-  Li 0.550975 0.250058 0.898531
-  Li 0.599427 0.000494 0.799717
-  Li 0.749553 0.249898 0.999624
-  Li 0.899153 0.499672 0.701692
-  Li 0.550975 0.750058 0.398531
-  Li 0.599427 0.500494 0.299717
-  Li 0.749553 0.749898 0.499624
-  Li 0.899153 0.999672 0.201692
-  Li 0.550975 0.750058 0.898531
-  Li 0.599427 0.500494 0.799717
-  Li 0.749553 0.749898 0.999624
-  Li 0.899153 0.999672 0.701692
-  Ti 0.346313 0.252712 0.301487
-  Ti 0.001103 0.002430 0.498564
-  Ti 0.346313 0.252712 0.801487
-  Ti 0.001103 0.002430 0.998564
-  Ti 0.346313 0.752712 0.301487
-  Ti 0.001103 0.502430 0.498564
-  Ti 0.346314 0.752712 0.801487
-  Ti 0.001103 0.502430 0.998564
-  Ti 0.846314 0.252712 0.301487
-  Ti 0.501103 0.002430 0.498564
-  Ti 0.846314 0.252712 0.801487
-  Ti 0.501103 0.002430 0.998564
-  Ti 0.846313 0.752712 0.301487
-  Ti 0.501103 0.502430 0.498564
-  Ti 0.846314 0.752712 0.801487
-  Ti 0.501103 0.502430 0.998564
-  Co 0.149758 0.249910 0.200157
-  Co 0.197632 0.499848 0.104826
-  Co 0.450154 0.249603 0.099941
-  Co 0.303063 0.498411 0.396822
-  Co 0.149758 0.249910 0.700157
-  Co 0.197632 0.499849 0.604826
-  Co 0.450154 0.249603 0.599941
-  Co 0.303063 0.498411 0.896822
-  Co 0.149758 0.749910 0.200157
-  Co 0.197632 0.999849 0.104826
-  Co 0.450154 0.749603 0.099941
-  Co 0.303063 0.998411 0.396822
-  Co 0.149758 0.749910 0.700157
-  Co 0.197632 0.999849 0.604826
-  Co 0.450154 0.749603 0.599941
-  Co 0.303063 0.998411 0.896822
-  Co 0.649758 0.249910 0.200157
-  Co 0.697632 0.499848 0.104826
-  Co 0.950154 0.249603 0.099941
-  Co 0.803063 0.498411 0.396822
-  Co 0.649758 0.249910 0.700157
-  Co 0.697632 0.499849 0.604826
-  Co 0.950154 0.249603 0.599941
-  Co 0.803063 0.498411 0.896822
-  Co 0.649758 0.749910 0.200157
-  Co 0.697632 0.999849 0.104826
-  Co 0.950154 0.749603 0.099941
-  Co 0.803063 0.998411 0.396822
-  Co 0.649758 0.749910 0.700157
-  Co 0.697632 0.999849 0.604826
-  Co 0.950154 0.749603 0.599941
-  Co 0.803063 0.998411 0.896822
-  O 0.072206 0.377753 0.093876
-  O 0.019293 0.130373 0.203784
-  O 0.173673 0.373645 0.399863
-  O 0.272950 0.372094 0.206655
-  O+ 0.333867 0.122865 0.093909
-  O 0.119292 0.110634 0.498988
-  O 0.237310 0.136035 0.299953
-  O 0.382212 0.386539 0.001534
-  O 0.464700 0.362375 0.299739
-  O 0.427361 0.124648 0.400337
-  O 0.072206 0.377753 0.593876
-  O 0.019293 0.130373 0.703784
-  O 0.173673 0.373645 0.899863
-  O 0.272951 0.372094 0.706655
-  O 0.333867 0.122865 0.593909
-  O 0.119292 0.110634 0.998988
-  O 0.237310 0.136035 0.799953
-  O 0.382212 0.386539 0.501534
-  O 0.464700 0.362375 0.799739
-  O 0.427361 0.124649 0.900337
-  O 0.072206 0.877753 0.093876
-  O 0.019293 0.630373 0.203784
-  O 0.173673 0.873645 0.399863
-  O 0.272950 0.872094 0.206655
-  O 0.333867 0.622865 0.093909
-  O 0.119292 0.610635 0.498988
-  O 0.237310 0.636035 0.299953
-  O 0.382212 0.886539 0.001534
-  O 0.464700 0.862375 0.299739
-  O 0.427361 0.624648 0.400337
-  O 0.072206 0.877753 0.593876
-  O 0.019293 0.630373 0.703784
-  O 0.173673 0.873645 0.899863
-  O 0.272951 0.872094 0.706655
-  O 0.333867 0.622865 0.593909
-  O 0.119292 0.610635 0.998988
-  O 0.237310 0.636035 0.799953
-  O 0.382212 0.886539 0.501534
-  O 0.464700 0.862375 0.799739
-  O 0.427361 0.624649 0.900337
-  O 0.572206 0.377753 0.093876
-  O 0.519293 0.130373 0.203784
-  O 0.673673 0.373645 0.399863
-  O 0.772950 0.372094 0.206655
-  O 0.833867 0.122865 0.093909
-  O 0.619292 0.110634 0.498988
-  O 0.737310 0.136035 0.299953
-  O 0.882212 0.386539 0.001534
-  O 0.964700 0.362375 0.299739
-  O 0.927361 0.124648 0.400337
-  O 0.572206 0.377753 0.593876
-  O 0.519293 0.130373 0.703784
-  O 0.673673 0.373645 0.899863
-  O 0.772950 0.372094 0.706655
-  O 0.833867 0.122865 0.593909
-  O 0.619292 0.110634 0.998988
-  O 0.737310 0.136035 0.799953
-  O 0.882212 0.386539 0.501534
-  O 0.964700 0.362375 0.799739
-  O 0.927361 0.124649 0.900337
-  O 0.572206 0.877753 0.093876
-  O 0.519293 0.630373 0.203784
-  O 0.673673 0.873645 0.399863
-  O 0.772950 0.872094 0.206655
-  O 0.833867 0.622865 0.093909
-  O 0.619292 0.610635 0.498988
-  O 0.737310 0.636035 0.299953
-  O 0.882212 0.886539 0.001534
-  O 0.964700 0.862375 0.299739
-  O 0.927361 0.624648 0.400337
-  O 0.572206 0.877753 0.593876
-  O 0.519293 0.630373 0.703784
-  O 0.673673 0.873645 0.899863
-  O 0.772950 0.872094 0.706655
-  O 0.833867 0.622865 0.593909
-  O 0.619292 0.610635 0.998988
-  O 0.737310 0.636035 0.799953
-  O 0.882212 0.886539 0.501534
-  O 0.964700 0.862375 0.799739
-  O 0.927361 0.624649 0.900337
-K_POINTS automatic
-  1 1 1 0 0 0
-CELL_PARAMETERS angstrom
-  10.468748 0.000000 0.000000
-  3.991002 9.726798 0.000000
-  5.170456 0.089420 14.627752
\ No newline at end of file
diff --git a/notebooks/test/mp-754147/XSpectra/015_O/dipole1/weight.txt b/notebooks/test/mp-754147/XSpectra/015_O/dipole1/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-754147/XSpectra/015_O/dipole1/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/015_O/dipole1/xanes.in b/notebooks/test/mp-754147/XSpectra/015_O/dipole1/xanes.in
deleted file mode 100644
index 4c255400..00000000
--- a/notebooks/test/mp-754147/XSpectra/015_O/dipole1/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 4
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 1
-    xepsilon(2) = 0
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/015_O/dipole2/weight.txt b/notebooks/test/mp-754147/XSpectra/015_O/dipole2/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-754147/XSpectra/015_O/dipole2/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/015_O/dipole2/xanes.in b/notebooks/test/mp-754147/XSpectra/015_O/dipole2/xanes.in
deleted file mode 100644
index 064efa5c..00000000
--- a/notebooks/test/mp-754147/XSpectra/015_O/dipole2/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 4
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 1
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/015_O/dipole3/weight.txt b/notebooks/test/mp-754147/XSpectra/015_O/dipole3/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-754147/XSpectra/015_O/dipole3/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/015_O/dipole3/xanes.in b/notebooks/test/mp-754147/XSpectra/015_O/dipole3/xanes.in
deleted file mode 100644
index fc9f0597..00000000
--- a/notebooks/test/mp-754147/XSpectra/015_O/dipole3/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 4
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 0
-    xepsilon(3) = 1
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/015_O/es.in b/notebooks/test/mp-754147/XSpectra/015_O/es.in
deleted file mode 100644
index 02bb25a0..00000000
--- a/notebooks/test/mp-754147/XSpectra/015_O/es.in
+++ /dev/null
@@ -1,196 +0,0 @@
-&CONTROL
-  pseudo_dir = '../',
-  restart_mode = 'from_scratch',
-/
-&SYSTEM
-  degauss = 0.002,
-  ecutrho = 320,
-  ecutwfc = 40,
-  nspin = 1,
-  occupations = 'smearing',
-  smearing = 'gauss',
-  ibrav = 0,
-  nat = 160,
-  ntyp = 5,
-/
-&ELECTRONS
-  conv_thr = 1.6d-08,
-  mixing_beta = 0.4,
-/
-&IONS
-/
-&CELL
-/
-ATOMIC_SPECIES
-  Co  58.9332 Co.upf
-  Li  6.9410 Li.upf
-  O  15.9994 O.upf
-  O+  15.9994 O.fch.upf
-  Ti  47.8670 Ti.upf
-ATOMIC_POSITIONS crystal
-  Li 0.050975 0.250058 0.398531
-  Li 0.099427 0.000494 0.299717
-  Li 0.249553 0.249898 0.499624
-  Li 0.399153 0.499672 0.201692
-  Li 0.050975 0.250058 0.898531
-  Li 0.099427 0.000494 0.799717
-  Li 0.249553 0.249898 0.999624
-  Li 0.399153 0.499672 0.701692
-  Li 0.050975 0.750058 0.398531
-  Li 0.099427 0.500494 0.299717
-  Li 0.249553 0.749898 0.499624
-  Li 0.399153 0.999672 0.201692
-  Li 0.050975 0.750058 0.898531
-  Li 0.099427 0.500494 0.799717
-  Li 0.249553 0.749898 0.999624
-  Li 0.399153 0.999672 0.701692
-  Li 0.550975 0.250058 0.398531
-  Li 0.599427 0.000494 0.299717
-  Li 0.749553 0.249898 0.499624
-  Li 0.899153 0.499672 0.201692
-  Li 0.550975 0.250058 0.898531
-  Li 0.599427 0.000494 0.799717
-  Li 0.749553 0.249898 0.999624
-  Li 0.899153 0.499672 0.701692
-  Li 0.550975 0.750058 0.398531
-  Li 0.599427 0.500494 0.299717
-  Li 0.749553 0.749898 0.499624
-  Li 0.899153 0.999672 0.201692
-  Li 0.550975 0.750058 0.898531
-  Li 0.599427 0.500494 0.799717
-  Li 0.749553 0.749898 0.999624
-  Li 0.899153 0.999672 0.701692
-  Ti 0.346313 0.252712 0.301487
-  Ti 0.001103 0.002430 0.498564
-  Ti 0.346313 0.252712 0.801487
-  Ti 0.001103 0.002430 0.998564
-  Ti 0.346313 0.752712 0.301487
-  Ti 0.001103 0.502430 0.498564
-  Ti 0.346314 0.752712 0.801487
-  Ti 0.001103 0.502430 0.998564
-  Ti 0.846314 0.252712 0.301487
-  Ti 0.501103 0.002430 0.498564
-  Ti 0.846314 0.252712 0.801487
-  Ti 0.501103 0.002430 0.998564
-  Ti 0.846313 0.752712 0.301487
-  Ti 0.501103 0.502430 0.498564
-  Ti 0.846314 0.752712 0.801487
-  Ti 0.501103 0.502430 0.998564
-  Co 0.149758 0.249910 0.200157
-  Co 0.197632 0.499848 0.104826
-  Co 0.450154 0.249603 0.099941
-  Co 0.303063 0.498411 0.396822
-  Co 0.149758 0.249910 0.700157
-  Co 0.197632 0.499849 0.604826
-  Co 0.450154 0.249603 0.599941
-  Co 0.303063 0.498411 0.896822
-  Co 0.149758 0.749910 0.200157
-  Co 0.197632 0.999849 0.104826
-  Co 0.450154 0.749603 0.099941
-  Co 0.303063 0.998411 0.396822
-  Co 0.149758 0.749910 0.700157
-  Co 0.197632 0.999849 0.604826
-  Co 0.450154 0.749603 0.599941
-  Co 0.303063 0.998411 0.896822
-  Co 0.649758 0.249910 0.200157
-  Co 0.697632 0.499848 0.104826
-  Co 0.950154 0.249603 0.099941
-  Co 0.803063 0.498411 0.396822
-  Co 0.649758 0.249910 0.700157
-  Co 0.697632 0.499849 0.604826
-  Co 0.950154 0.249603 0.599941
-  Co 0.803063 0.498411 0.896822
-  Co 0.649758 0.749910 0.200157
-  Co 0.697632 0.999849 0.104826
-  Co 0.950154 0.749603 0.099941
-  Co 0.803063 0.998411 0.396822
-  Co 0.649758 0.749910 0.700157
-  Co 0.697632 0.999849 0.604826
-  Co 0.950154 0.749603 0.599941
-  Co 0.803063 0.998411 0.896822
-  O 0.072206 0.377753 0.093876
-  O 0.019293 0.130373 0.203784
-  O 0.173673 0.373645 0.399863
-  O 0.272950 0.372094 0.206655
-  O 0.333867 0.122865 0.093909
-  O+ 0.119292 0.110634 0.498988
-  O 0.237310 0.136035 0.299953
-  O 0.382212 0.386539 0.001534
-  O 0.464700 0.362375 0.299739
-  O 0.427361 0.124648 0.400337
-  O 0.072206 0.377753 0.593876
-  O 0.019293 0.130373 0.703784
-  O 0.173673 0.373645 0.899863
-  O 0.272951 0.372094 0.706655
-  O 0.333867 0.122865 0.593909
-  O 0.119292 0.110634 0.998988
-  O 0.237310 0.136035 0.799953
-  O 0.382212 0.386539 0.501534
-  O 0.464700 0.362375 0.799739
-  O 0.427361 0.124649 0.900337
-  O 0.072206 0.877753 0.093876
-  O 0.019293 0.630373 0.203784
-  O 0.173673 0.873645 0.399863
-  O 0.272950 0.872094 0.206655
-  O 0.333867 0.622865 0.093909
-  O 0.119292 0.610635 0.498988
-  O 0.237310 0.636035 0.299953
-  O 0.382212 0.886539 0.001534
-  O 0.464700 0.862375 0.299739
-  O 0.427361 0.624648 0.400337
-  O 0.072206 0.877753 0.593876
-  O 0.019293 0.630373 0.703784
-  O 0.173673 0.873645 0.899863
-  O 0.272951 0.872094 0.706655
-  O 0.333867 0.622865 0.593909
-  O 0.119292 0.610635 0.998988
-  O 0.237310 0.636035 0.799953
-  O 0.382212 0.886539 0.501534
-  O 0.464700 0.862375 0.799739
-  O 0.427361 0.624649 0.900337
-  O 0.572206 0.377753 0.093876
-  O 0.519293 0.130373 0.203784
-  O 0.673673 0.373645 0.399863
-  O 0.772950 0.372094 0.206655
-  O 0.833867 0.122865 0.093909
-  O 0.619292 0.110634 0.498988
-  O 0.737310 0.136035 0.299953
-  O 0.882212 0.386539 0.001534
-  O 0.964700 0.362375 0.299739
-  O 0.927361 0.124648 0.400337
-  O 0.572206 0.377753 0.593876
-  O 0.519293 0.130373 0.703784
-  O 0.673673 0.373645 0.899863
-  O 0.772950 0.372094 0.706655
-  O 0.833867 0.122865 0.593909
-  O 0.619292 0.110634 0.998988
-  O 0.737310 0.136035 0.799953
-  O 0.882212 0.386539 0.501534
-  O 0.964700 0.362375 0.799739
-  O 0.927361 0.124649 0.900337
-  O 0.572206 0.877753 0.093876
-  O 0.519293 0.630373 0.203784
-  O 0.673673 0.873645 0.399863
-  O 0.772950 0.872094 0.206655
-  O 0.833867 0.622865 0.093909
-  O 0.619292 0.610635 0.498988
-  O 0.737310 0.636035 0.299953
-  O 0.882212 0.886539 0.001534
-  O 0.964700 0.862375 0.299739
-  O 0.927361 0.624648 0.400337
-  O 0.572206 0.877753 0.593876
-  O 0.519293 0.630373 0.703784
-  O 0.673673 0.873645 0.899863
-  O 0.772950 0.872094 0.706655
-  O 0.833867 0.622865 0.593909
-  O 0.619292 0.610635 0.998988
-  O 0.737310 0.636035 0.799953
-  O 0.882212 0.886539 0.501534
-  O 0.964700 0.862375 0.799739
-  O 0.927361 0.624649 0.900337
-K_POINTS automatic
-  1 1 1 0 0 0
-CELL_PARAMETERS angstrom
-  10.468748 0.000000 0.000000
-  3.991002 9.726798 0.000000
-  5.170456 0.089420 14.627752
\ No newline at end of file
diff --git a/notebooks/test/mp-754147/XSpectra/016_O/dipole1/weight.txt b/notebooks/test/mp-754147/XSpectra/016_O/dipole1/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-754147/XSpectra/016_O/dipole1/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/016_O/dipole1/xanes.in b/notebooks/test/mp-754147/XSpectra/016_O/dipole1/xanes.in
deleted file mode 100644
index 4c255400..00000000
--- a/notebooks/test/mp-754147/XSpectra/016_O/dipole1/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 4
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 1
-    xepsilon(2) = 0
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/016_O/dipole2/weight.txt b/notebooks/test/mp-754147/XSpectra/016_O/dipole2/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-754147/XSpectra/016_O/dipole2/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/016_O/dipole2/xanes.in b/notebooks/test/mp-754147/XSpectra/016_O/dipole2/xanes.in
deleted file mode 100644
index 064efa5c..00000000
--- a/notebooks/test/mp-754147/XSpectra/016_O/dipole2/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 4
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 1
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/016_O/dipole3/weight.txt b/notebooks/test/mp-754147/XSpectra/016_O/dipole3/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-754147/XSpectra/016_O/dipole3/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/016_O/dipole3/xanes.in b/notebooks/test/mp-754147/XSpectra/016_O/dipole3/xanes.in
deleted file mode 100644
index fc9f0597..00000000
--- a/notebooks/test/mp-754147/XSpectra/016_O/dipole3/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 4
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 0
-    xepsilon(3) = 1
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/016_O/es.in b/notebooks/test/mp-754147/XSpectra/016_O/es.in
deleted file mode 100644
index 4683a7e8..00000000
--- a/notebooks/test/mp-754147/XSpectra/016_O/es.in
+++ /dev/null
@@ -1,196 +0,0 @@
-&CONTROL
-  pseudo_dir = '../',
-  restart_mode = 'from_scratch',
-/
-&SYSTEM
-  degauss = 0.002,
-  ecutrho = 320,
-  ecutwfc = 40,
-  nspin = 1,
-  occupations = 'smearing',
-  smearing = 'gauss',
-  ibrav = 0,
-  nat = 160,
-  ntyp = 5,
-/
-&ELECTRONS
-  conv_thr = 1.6d-08,
-  mixing_beta = 0.4,
-/
-&IONS
-/
-&CELL
-/
-ATOMIC_SPECIES
-  Co  58.9332 Co.upf
-  Li  6.9410 Li.upf
-  O  15.9994 O.upf
-  O+  15.9994 O.fch.upf
-  Ti  47.8670 Ti.upf
-ATOMIC_POSITIONS crystal
-  Li 0.050975 0.250058 0.398531
-  Li 0.099427 0.000494 0.299717
-  Li 0.249553 0.249898 0.499624
-  Li 0.399153 0.499672 0.201692
-  Li 0.050975 0.250058 0.898531
-  Li 0.099427 0.000494 0.799717
-  Li 0.249553 0.249898 0.999624
-  Li 0.399153 0.499672 0.701692
-  Li 0.050975 0.750058 0.398531
-  Li 0.099427 0.500494 0.299717
-  Li 0.249553 0.749898 0.499624
-  Li 0.399153 0.999672 0.201692
-  Li 0.050975 0.750058 0.898531
-  Li 0.099427 0.500494 0.799717
-  Li 0.249553 0.749898 0.999624
-  Li 0.399153 0.999672 0.701692
-  Li 0.550975 0.250058 0.398531
-  Li 0.599427 0.000494 0.299717
-  Li 0.749553 0.249898 0.499624
-  Li 0.899153 0.499672 0.201692
-  Li 0.550975 0.250058 0.898531
-  Li 0.599427 0.000494 0.799717
-  Li 0.749553 0.249898 0.999624
-  Li 0.899153 0.499672 0.701692
-  Li 0.550975 0.750058 0.398531
-  Li 0.599427 0.500494 0.299717
-  Li 0.749553 0.749898 0.499624
-  Li 0.899153 0.999672 0.201692
-  Li 0.550975 0.750058 0.898531
-  Li 0.599427 0.500494 0.799717
-  Li 0.749553 0.749898 0.999624
-  Li 0.899153 0.999672 0.701692
-  Ti 0.346313 0.252712 0.301487
-  Ti 0.001103 0.002430 0.498564
-  Ti 0.346313 0.252712 0.801487
-  Ti 0.001103 0.002430 0.998564
-  Ti 0.346313 0.752712 0.301487
-  Ti 0.001103 0.502430 0.498564
-  Ti 0.346314 0.752712 0.801487
-  Ti 0.001103 0.502430 0.998564
-  Ti 0.846314 0.252712 0.301487
-  Ti 0.501103 0.002430 0.498564
-  Ti 0.846314 0.252712 0.801487
-  Ti 0.501103 0.002430 0.998564
-  Ti 0.846313 0.752712 0.301487
-  Ti 0.501103 0.502430 0.498564
-  Ti 0.846314 0.752712 0.801487
-  Ti 0.501103 0.502430 0.998564
-  Co 0.149758 0.249910 0.200157
-  Co 0.197632 0.499848 0.104826
-  Co 0.450154 0.249603 0.099941
-  Co 0.303063 0.498411 0.396822
-  Co 0.149758 0.249910 0.700157
-  Co 0.197632 0.499849 0.604826
-  Co 0.450154 0.249603 0.599941
-  Co 0.303063 0.498411 0.896822
-  Co 0.149758 0.749910 0.200157
-  Co 0.197632 0.999849 0.104826
-  Co 0.450154 0.749603 0.099941
-  Co 0.303063 0.998411 0.396822
-  Co 0.149758 0.749910 0.700157
-  Co 0.197632 0.999849 0.604826
-  Co 0.450154 0.749603 0.599941
-  Co 0.303063 0.998411 0.896822
-  Co 0.649758 0.249910 0.200157
-  Co 0.697632 0.499848 0.104826
-  Co 0.950154 0.249603 0.099941
-  Co 0.803063 0.498411 0.396822
-  Co 0.649758 0.249910 0.700157
-  Co 0.697632 0.499849 0.604826
-  Co 0.950154 0.249603 0.599941
-  Co 0.803063 0.498411 0.896822
-  Co 0.649758 0.749910 0.200157
-  Co 0.697632 0.999849 0.104826
-  Co 0.950154 0.749603 0.099941
-  Co 0.803063 0.998411 0.396822
-  Co 0.649758 0.749910 0.700157
-  Co 0.697632 0.999849 0.604826
-  Co 0.950154 0.749603 0.599941
-  Co 0.803063 0.998411 0.896822
-  O 0.072206 0.377753 0.093876
-  O 0.019293 0.130373 0.203784
-  O 0.173673 0.373645 0.399863
-  O 0.272950 0.372094 0.206655
-  O 0.333867 0.122865 0.093909
-  O 0.119292 0.110634 0.498988
-  O+ 0.237310 0.136035 0.299953
-  O 0.382212 0.386539 0.001534
-  O 0.464700 0.362375 0.299739
-  O 0.427361 0.124648 0.400337
-  O 0.072206 0.377753 0.593876
-  O 0.019293 0.130373 0.703784
-  O 0.173673 0.373645 0.899863
-  O 0.272951 0.372094 0.706655
-  O 0.333867 0.122865 0.593909
-  O 0.119292 0.110634 0.998988
-  O 0.237310 0.136035 0.799953
-  O 0.382212 0.386539 0.501534
-  O 0.464700 0.362375 0.799739
-  O 0.427361 0.124649 0.900337
-  O 0.072206 0.877753 0.093876
-  O 0.019293 0.630373 0.203784
-  O 0.173673 0.873645 0.399863
-  O 0.272950 0.872094 0.206655
-  O 0.333867 0.622865 0.093909
-  O 0.119292 0.610635 0.498988
-  O 0.237310 0.636035 0.299953
-  O 0.382212 0.886539 0.001534
-  O 0.464700 0.862375 0.299739
-  O 0.427361 0.624648 0.400337
-  O 0.072206 0.877753 0.593876
-  O 0.019293 0.630373 0.703784
-  O 0.173673 0.873645 0.899863
-  O 0.272951 0.872094 0.706655
-  O 0.333867 0.622865 0.593909
-  O 0.119292 0.610635 0.998988
-  O 0.237310 0.636035 0.799953
-  O 0.382212 0.886539 0.501534
-  O 0.464700 0.862375 0.799739
-  O 0.427361 0.624649 0.900337
-  O 0.572206 0.377753 0.093876
-  O 0.519293 0.130373 0.203784
-  O 0.673673 0.373645 0.399863
-  O 0.772950 0.372094 0.206655
-  O 0.833867 0.122865 0.093909
-  O 0.619292 0.110634 0.498988
-  O 0.737310 0.136035 0.299953
-  O 0.882212 0.386539 0.001534
-  O 0.964700 0.362375 0.299739
-  O 0.927361 0.124648 0.400337
-  O 0.572206 0.377753 0.593876
-  O 0.519293 0.130373 0.703784
-  O 0.673673 0.373645 0.899863
-  O 0.772950 0.372094 0.706655
-  O 0.833867 0.122865 0.593909
-  O 0.619292 0.110634 0.998988
-  O 0.737310 0.136035 0.799953
-  O 0.882212 0.386539 0.501534
-  O 0.964700 0.362375 0.799739
-  O 0.927361 0.124649 0.900337
-  O 0.572206 0.877753 0.093876
-  O 0.519293 0.630373 0.203784
-  O 0.673673 0.873645 0.399863
-  O 0.772950 0.872094 0.206655
-  O 0.833867 0.622865 0.093909
-  O 0.619292 0.610635 0.498988
-  O 0.737310 0.636035 0.299953
-  O 0.882212 0.886539 0.001534
-  O 0.964700 0.862375 0.299739
-  O 0.927361 0.624648 0.400337
-  O 0.572206 0.877753 0.593876
-  O 0.519293 0.630373 0.703784
-  O 0.673673 0.873645 0.899863
-  O 0.772950 0.872094 0.706655
-  O 0.833867 0.622865 0.593909
-  O 0.619292 0.610635 0.998988
-  O 0.737310 0.636035 0.799953
-  O 0.882212 0.886539 0.501534
-  O 0.964700 0.862375 0.799739
-  O 0.927361 0.624649 0.900337
-K_POINTS automatic
-  1 1 1 0 0 0
-CELL_PARAMETERS angstrom
-  10.468748 0.000000 0.000000
-  3.991002 9.726798 0.000000
-  5.170456 0.089420 14.627752
\ No newline at end of file
diff --git a/notebooks/test/mp-754147/XSpectra/017_O/dipole1/weight.txt b/notebooks/test/mp-754147/XSpectra/017_O/dipole1/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-754147/XSpectra/017_O/dipole1/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/017_O/dipole1/xanes.in b/notebooks/test/mp-754147/XSpectra/017_O/dipole1/xanes.in
deleted file mode 100644
index 4c255400..00000000
--- a/notebooks/test/mp-754147/XSpectra/017_O/dipole1/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 4
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 1
-    xepsilon(2) = 0
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/017_O/dipole2/weight.txt b/notebooks/test/mp-754147/XSpectra/017_O/dipole2/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-754147/XSpectra/017_O/dipole2/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/017_O/dipole2/xanes.in b/notebooks/test/mp-754147/XSpectra/017_O/dipole2/xanes.in
deleted file mode 100644
index 064efa5c..00000000
--- a/notebooks/test/mp-754147/XSpectra/017_O/dipole2/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 4
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 1
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/017_O/dipole3/weight.txt b/notebooks/test/mp-754147/XSpectra/017_O/dipole3/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-754147/XSpectra/017_O/dipole3/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/017_O/dipole3/xanes.in b/notebooks/test/mp-754147/XSpectra/017_O/dipole3/xanes.in
deleted file mode 100644
index fc9f0597..00000000
--- a/notebooks/test/mp-754147/XSpectra/017_O/dipole3/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 4
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 0
-    xepsilon(3) = 1
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/017_O/es.in b/notebooks/test/mp-754147/XSpectra/017_O/es.in
deleted file mode 100644
index 74f00d8d..00000000
--- a/notebooks/test/mp-754147/XSpectra/017_O/es.in
+++ /dev/null
@@ -1,196 +0,0 @@
-&CONTROL
-  pseudo_dir = '../',
-  restart_mode = 'from_scratch',
-/
-&SYSTEM
-  degauss = 0.002,
-  ecutrho = 320,
-  ecutwfc = 40,
-  nspin = 1,
-  occupations = 'smearing',
-  smearing = 'gauss',
-  ibrav = 0,
-  nat = 160,
-  ntyp = 5,
-/
-&ELECTRONS
-  conv_thr = 1.6d-08,
-  mixing_beta = 0.4,
-/
-&IONS
-/
-&CELL
-/
-ATOMIC_SPECIES
-  Co  58.9332 Co.upf
-  Li  6.9410 Li.upf
-  O  15.9994 O.upf
-  O+  15.9994 O.fch.upf
-  Ti  47.8670 Ti.upf
-ATOMIC_POSITIONS crystal
-  Li 0.050975 0.250058 0.398531
-  Li 0.099427 0.000494 0.299717
-  Li 0.249553 0.249898 0.499624
-  Li 0.399153 0.499672 0.201692
-  Li 0.050975 0.250058 0.898531
-  Li 0.099427 0.000494 0.799717
-  Li 0.249553 0.249898 0.999624
-  Li 0.399153 0.499672 0.701692
-  Li 0.050975 0.750058 0.398531
-  Li 0.099427 0.500494 0.299717
-  Li 0.249553 0.749898 0.499624
-  Li 0.399153 0.999672 0.201692
-  Li 0.050975 0.750058 0.898531
-  Li 0.099427 0.500494 0.799717
-  Li 0.249553 0.749898 0.999624
-  Li 0.399153 0.999672 0.701692
-  Li 0.550975 0.250058 0.398531
-  Li 0.599427 0.000494 0.299717
-  Li 0.749553 0.249898 0.499624
-  Li 0.899153 0.499672 0.201692
-  Li 0.550975 0.250058 0.898531
-  Li 0.599427 0.000494 0.799717
-  Li 0.749553 0.249898 0.999624
-  Li 0.899153 0.499672 0.701692
-  Li 0.550975 0.750058 0.398531
-  Li 0.599427 0.500494 0.299717
-  Li 0.749553 0.749898 0.499624
-  Li 0.899153 0.999672 0.201692
-  Li 0.550975 0.750058 0.898531
-  Li 0.599427 0.500494 0.799717
-  Li 0.749553 0.749898 0.999624
-  Li 0.899153 0.999672 0.701692
-  Ti 0.346313 0.252712 0.301487
-  Ti 0.001103 0.002430 0.498564
-  Ti 0.346313 0.252712 0.801487
-  Ti 0.001103 0.002430 0.998564
-  Ti 0.346313 0.752712 0.301487
-  Ti 0.001103 0.502430 0.498564
-  Ti 0.346314 0.752712 0.801487
-  Ti 0.001103 0.502430 0.998564
-  Ti 0.846314 0.252712 0.301487
-  Ti 0.501103 0.002430 0.498564
-  Ti 0.846314 0.252712 0.801487
-  Ti 0.501103 0.002430 0.998564
-  Ti 0.846313 0.752712 0.301487
-  Ti 0.501103 0.502430 0.498564
-  Ti 0.846314 0.752712 0.801487
-  Ti 0.501103 0.502430 0.998564
-  Co 0.149758 0.249910 0.200157
-  Co 0.197632 0.499848 0.104826
-  Co 0.450154 0.249603 0.099941
-  Co 0.303063 0.498411 0.396822
-  Co 0.149758 0.249910 0.700157
-  Co 0.197632 0.499849 0.604826
-  Co 0.450154 0.249603 0.599941
-  Co 0.303063 0.498411 0.896822
-  Co 0.149758 0.749910 0.200157
-  Co 0.197632 0.999849 0.104826
-  Co 0.450154 0.749603 0.099941
-  Co 0.303063 0.998411 0.396822
-  Co 0.149758 0.749910 0.700157
-  Co 0.197632 0.999849 0.604826
-  Co 0.450154 0.749603 0.599941
-  Co 0.303063 0.998411 0.896822
-  Co 0.649758 0.249910 0.200157
-  Co 0.697632 0.499848 0.104826
-  Co 0.950154 0.249603 0.099941
-  Co 0.803063 0.498411 0.396822
-  Co 0.649758 0.249910 0.700157
-  Co 0.697632 0.499849 0.604826
-  Co 0.950154 0.249603 0.599941
-  Co 0.803063 0.498411 0.896822
-  Co 0.649758 0.749910 0.200157
-  Co 0.697632 0.999849 0.104826
-  Co 0.950154 0.749603 0.099941
-  Co 0.803063 0.998411 0.396822
-  Co 0.649758 0.749910 0.700157
-  Co 0.697632 0.999849 0.604826
-  Co 0.950154 0.749603 0.599941
-  Co 0.803063 0.998411 0.896822
-  O 0.072206 0.377753 0.093876
-  O 0.019293 0.130373 0.203784
-  O 0.173673 0.373645 0.399863
-  O 0.272950 0.372094 0.206655
-  O 0.333867 0.122865 0.093909
-  O 0.119292 0.110634 0.498988
-  O 0.237310 0.136035 0.299953
-  O+ 0.382212 0.386539 0.001534
-  O 0.464700 0.362375 0.299739
-  O 0.427361 0.124648 0.400337
-  O 0.072206 0.377753 0.593876
-  O 0.019293 0.130373 0.703784
-  O 0.173673 0.373645 0.899863
-  O 0.272951 0.372094 0.706655
-  O 0.333867 0.122865 0.593909
-  O 0.119292 0.110634 0.998988
-  O 0.237310 0.136035 0.799953
-  O 0.382212 0.386539 0.501534
-  O 0.464700 0.362375 0.799739
-  O 0.427361 0.124649 0.900337
-  O 0.072206 0.877753 0.093876
-  O 0.019293 0.630373 0.203784
-  O 0.173673 0.873645 0.399863
-  O 0.272950 0.872094 0.206655
-  O 0.333867 0.622865 0.093909
-  O 0.119292 0.610635 0.498988
-  O 0.237310 0.636035 0.299953
-  O 0.382212 0.886539 0.001534
-  O 0.464700 0.862375 0.299739
-  O 0.427361 0.624648 0.400337
-  O 0.072206 0.877753 0.593876
-  O 0.019293 0.630373 0.703784
-  O 0.173673 0.873645 0.899863
-  O 0.272951 0.872094 0.706655
-  O 0.333867 0.622865 0.593909
-  O 0.119292 0.610635 0.998988
-  O 0.237310 0.636035 0.799953
-  O 0.382212 0.886539 0.501534
-  O 0.464700 0.862375 0.799739
-  O 0.427361 0.624649 0.900337
-  O 0.572206 0.377753 0.093876
-  O 0.519293 0.130373 0.203784
-  O 0.673673 0.373645 0.399863
-  O 0.772950 0.372094 0.206655
-  O 0.833867 0.122865 0.093909
-  O 0.619292 0.110634 0.498988
-  O 0.737310 0.136035 0.299953
-  O 0.882212 0.386539 0.001534
-  O 0.964700 0.362375 0.299739
-  O 0.927361 0.124648 0.400337
-  O 0.572206 0.377753 0.593876
-  O 0.519293 0.130373 0.703784
-  O 0.673673 0.373645 0.899863
-  O 0.772950 0.372094 0.706655
-  O 0.833867 0.122865 0.593909
-  O 0.619292 0.110634 0.998988
-  O 0.737310 0.136035 0.799953
-  O 0.882212 0.386539 0.501534
-  O 0.964700 0.362375 0.799739
-  O 0.927361 0.124649 0.900337
-  O 0.572206 0.877753 0.093876
-  O 0.519293 0.630373 0.203784
-  O 0.673673 0.873645 0.399863
-  O 0.772950 0.872094 0.206655
-  O 0.833867 0.622865 0.093909
-  O 0.619292 0.610635 0.498988
-  O 0.737310 0.636035 0.299953
-  O 0.882212 0.886539 0.001534
-  O 0.964700 0.862375 0.299739
-  O 0.927361 0.624648 0.400337
-  O 0.572206 0.877753 0.593876
-  O 0.519293 0.630373 0.703784
-  O 0.673673 0.873645 0.899863
-  O 0.772950 0.872094 0.706655
-  O 0.833867 0.622865 0.593909
-  O 0.619292 0.610635 0.998988
-  O 0.737310 0.636035 0.799953
-  O 0.882212 0.886539 0.501534
-  O 0.964700 0.862375 0.799739
-  O 0.927361 0.624649 0.900337
-K_POINTS automatic
-  1 1 1 0 0 0
-CELL_PARAMETERS angstrom
-  10.468748 0.000000 0.000000
-  3.991002 9.726798 0.000000
-  5.170456 0.089420 14.627752
\ No newline at end of file
diff --git a/notebooks/test/mp-754147/XSpectra/018_O/dipole1/weight.txt b/notebooks/test/mp-754147/XSpectra/018_O/dipole1/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-754147/XSpectra/018_O/dipole1/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/018_O/dipole1/xanes.in b/notebooks/test/mp-754147/XSpectra/018_O/dipole1/xanes.in
deleted file mode 100644
index 4c255400..00000000
--- a/notebooks/test/mp-754147/XSpectra/018_O/dipole1/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 4
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 1
-    xepsilon(2) = 0
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/018_O/dipole2/weight.txt b/notebooks/test/mp-754147/XSpectra/018_O/dipole2/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-754147/XSpectra/018_O/dipole2/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/018_O/dipole2/xanes.in b/notebooks/test/mp-754147/XSpectra/018_O/dipole2/xanes.in
deleted file mode 100644
index 064efa5c..00000000
--- a/notebooks/test/mp-754147/XSpectra/018_O/dipole2/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 4
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 1
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/018_O/dipole3/weight.txt b/notebooks/test/mp-754147/XSpectra/018_O/dipole3/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-754147/XSpectra/018_O/dipole3/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/018_O/dipole3/xanes.in b/notebooks/test/mp-754147/XSpectra/018_O/dipole3/xanes.in
deleted file mode 100644
index fc9f0597..00000000
--- a/notebooks/test/mp-754147/XSpectra/018_O/dipole3/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 4
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 0
-    xepsilon(3) = 1
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/018_O/es.in b/notebooks/test/mp-754147/XSpectra/018_O/es.in
deleted file mode 100644
index 401f76d0..00000000
--- a/notebooks/test/mp-754147/XSpectra/018_O/es.in
+++ /dev/null
@@ -1,196 +0,0 @@
-&CONTROL
-  pseudo_dir = '../',
-  restart_mode = 'from_scratch',
-/
-&SYSTEM
-  degauss = 0.002,
-  ecutrho = 320,
-  ecutwfc = 40,
-  nspin = 1,
-  occupations = 'smearing',
-  smearing = 'gauss',
-  ibrav = 0,
-  nat = 160,
-  ntyp = 5,
-/
-&ELECTRONS
-  conv_thr = 1.6d-08,
-  mixing_beta = 0.4,
-/
-&IONS
-/
-&CELL
-/
-ATOMIC_SPECIES
-  Co  58.9332 Co.upf
-  Li  6.9410 Li.upf
-  O  15.9994 O.upf
-  O+  15.9994 O.fch.upf
-  Ti  47.8670 Ti.upf
-ATOMIC_POSITIONS crystal
-  Li 0.050975 0.250058 0.398531
-  Li 0.099427 0.000494 0.299717
-  Li 0.249553 0.249898 0.499624
-  Li 0.399153 0.499672 0.201692
-  Li 0.050975 0.250058 0.898531
-  Li 0.099427 0.000494 0.799717
-  Li 0.249553 0.249898 0.999624
-  Li 0.399153 0.499672 0.701692
-  Li 0.050975 0.750058 0.398531
-  Li 0.099427 0.500494 0.299717
-  Li 0.249553 0.749898 0.499624
-  Li 0.399153 0.999672 0.201692
-  Li 0.050975 0.750058 0.898531
-  Li 0.099427 0.500494 0.799717
-  Li 0.249553 0.749898 0.999624
-  Li 0.399153 0.999672 0.701692
-  Li 0.550975 0.250058 0.398531
-  Li 0.599427 0.000494 0.299717
-  Li 0.749553 0.249898 0.499624
-  Li 0.899153 0.499672 0.201692
-  Li 0.550975 0.250058 0.898531
-  Li 0.599427 0.000494 0.799717
-  Li 0.749553 0.249898 0.999624
-  Li 0.899153 0.499672 0.701692
-  Li 0.550975 0.750058 0.398531
-  Li 0.599427 0.500494 0.299717
-  Li 0.749553 0.749898 0.499624
-  Li 0.899153 0.999672 0.201692
-  Li 0.550975 0.750058 0.898531
-  Li 0.599427 0.500494 0.799717
-  Li 0.749553 0.749898 0.999624
-  Li 0.899153 0.999672 0.701692
-  Ti 0.346313 0.252712 0.301487
-  Ti 0.001103 0.002430 0.498564
-  Ti 0.346313 0.252712 0.801487
-  Ti 0.001103 0.002430 0.998564
-  Ti 0.346313 0.752712 0.301487
-  Ti 0.001103 0.502430 0.498564
-  Ti 0.346314 0.752712 0.801487
-  Ti 0.001103 0.502430 0.998564
-  Ti 0.846314 0.252712 0.301487
-  Ti 0.501103 0.002430 0.498564
-  Ti 0.846314 0.252712 0.801487
-  Ti 0.501103 0.002430 0.998564
-  Ti 0.846313 0.752712 0.301487
-  Ti 0.501103 0.502430 0.498564
-  Ti 0.846314 0.752712 0.801487
-  Ti 0.501103 0.502430 0.998564
-  Co 0.149758 0.249910 0.200157
-  Co 0.197632 0.499848 0.104826
-  Co 0.450154 0.249603 0.099941
-  Co 0.303063 0.498411 0.396822
-  Co 0.149758 0.249910 0.700157
-  Co 0.197632 0.499849 0.604826
-  Co 0.450154 0.249603 0.599941
-  Co 0.303063 0.498411 0.896822
-  Co 0.149758 0.749910 0.200157
-  Co 0.197632 0.999849 0.104826
-  Co 0.450154 0.749603 0.099941
-  Co 0.303063 0.998411 0.396822
-  Co 0.149758 0.749910 0.700157
-  Co 0.197632 0.999849 0.604826
-  Co 0.450154 0.749603 0.599941
-  Co 0.303063 0.998411 0.896822
-  Co 0.649758 0.249910 0.200157
-  Co 0.697632 0.499848 0.104826
-  Co 0.950154 0.249603 0.099941
-  Co 0.803063 0.498411 0.396822
-  Co 0.649758 0.249910 0.700157
-  Co 0.697632 0.499849 0.604826
-  Co 0.950154 0.249603 0.599941
-  Co 0.803063 0.498411 0.896822
-  Co 0.649758 0.749910 0.200157
-  Co 0.697632 0.999849 0.104826
-  Co 0.950154 0.749603 0.099941
-  Co 0.803063 0.998411 0.396822
-  Co 0.649758 0.749910 0.700157
-  Co 0.697632 0.999849 0.604826
-  Co 0.950154 0.749603 0.599941
-  Co 0.803063 0.998411 0.896822
-  O 0.072206 0.377753 0.093876
-  O 0.019293 0.130373 0.203784
-  O 0.173673 0.373645 0.399863
-  O 0.272950 0.372094 0.206655
-  O 0.333867 0.122865 0.093909
-  O 0.119292 0.110634 0.498988
-  O 0.237310 0.136035 0.299953
-  O 0.382212 0.386539 0.001534
-  O+ 0.464700 0.362375 0.299739
-  O 0.427361 0.124648 0.400337
-  O 0.072206 0.377753 0.593876
-  O 0.019293 0.130373 0.703784
-  O 0.173673 0.373645 0.899863
-  O 0.272951 0.372094 0.706655
-  O 0.333867 0.122865 0.593909
-  O 0.119292 0.110634 0.998988
-  O 0.237310 0.136035 0.799953
-  O 0.382212 0.386539 0.501534
-  O 0.464700 0.362375 0.799739
-  O 0.427361 0.124649 0.900337
-  O 0.072206 0.877753 0.093876
-  O 0.019293 0.630373 0.203784
-  O 0.173673 0.873645 0.399863
-  O 0.272950 0.872094 0.206655
-  O 0.333867 0.622865 0.093909
-  O 0.119292 0.610635 0.498988
-  O 0.237310 0.636035 0.299953
-  O 0.382212 0.886539 0.001534
-  O 0.464700 0.862375 0.299739
-  O 0.427361 0.624648 0.400337
-  O 0.072206 0.877753 0.593876
-  O 0.019293 0.630373 0.703784
-  O 0.173673 0.873645 0.899863
-  O 0.272951 0.872094 0.706655
-  O 0.333867 0.622865 0.593909
-  O 0.119292 0.610635 0.998988
-  O 0.237310 0.636035 0.799953
-  O 0.382212 0.886539 0.501534
-  O 0.464700 0.862375 0.799739
-  O 0.427361 0.624649 0.900337
-  O 0.572206 0.377753 0.093876
-  O 0.519293 0.130373 0.203784
-  O 0.673673 0.373645 0.399863
-  O 0.772950 0.372094 0.206655
-  O 0.833867 0.122865 0.093909
-  O 0.619292 0.110634 0.498988
-  O 0.737310 0.136035 0.299953
-  O 0.882212 0.386539 0.001534
-  O 0.964700 0.362375 0.299739
-  O 0.927361 0.124648 0.400337
-  O 0.572206 0.377753 0.593876
-  O 0.519293 0.130373 0.703784
-  O 0.673673 0.373645 0.899863
-  O 0.772950 0.372094 0.706655
-  O 0.833867 0.122865 0.593909
-  O 0.619292 0.110634 0.998988
-  O 0.737310 0.136035 0.799953
-  O 0.882212 0.386539 0.501534
-  O 0.964700 0.362375 0.799739
-  O 0.927361 0.124649 0.900337
-  O 0.572206 0.877753 0.093876
-  O 0.519293 0.630373 0.203784
-  O 0.673673 0.873645 0.399863
-  O 0.772950 0.872094 0.206655
-  O 0.833867 0.622865 0.093909
-  O 0.619292 0.610635 0.498988
-  O 0.737310 0.636035 0.299953
-  O 0.882212 0.886539 0.001534
-  O 0.964700 0.862375 0.299739
-  O 0.927361 0.624648 0.400337
-  O 0.572206 0.877753 0.593876
-  O 0.519293 0.630373 0.703784
-  O 0.673673 0.873645 0.899863
-  O 0.772950 0.872094 0.706655
-  O 0.833867 0.622865 0.593909
-  O 0.619292 0.610635 0.998988
-  O 0.737310 0.636035 0.799953
-  O 0.882212 0.886539 0.501534
-  O 0.964700 0.862375 0.799739
-  O 0.927361 0.624649 0.900337
-K_POINTS automatic
-  1 1 1 0 0 0
-CELL_PARAMETERS angstrom
-  10.468748 0.000000 0.000000
-  3.991002 9.726798 0.000000
-  5.170456 0.089420 14.627752
\ No newline at end of file
diff --git a/notebooks/test/mp-754147/XSpectra/019_O/dipole1/weight.txt b/notebooks/test/mp-754147/XSpectra/019_O/dipole1/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-754147/XSpectra/019_O/dipole1/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/019_O/dipole1/xanes.in b/notebooks/test/mp-754147/XSpectra/019_O/dipole1/xanes.in
deleted file mode 100644
index 4c255400..00000000
--- a/notebooks/test/mp-754147/XSpectra/019_O/dipole1/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 4
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 1
-    xepsilon(2) = 0
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/019_O/dipole2/weight.txt b/notebooks/test/mp-754147/XSpectra/019_O/dipole2/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-754147/XSpectra/019_O/dipole2/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/019_O/dipole2/xanes.in b/notebooks/test/mp-754147/XSpectra/019_O/dipole2/xanes.in
deleted file mode 100644
index 064efa5c..00000000
--- a/notebooks/test/mp-754147/XSpectra/019_O/dipole2/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 4
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 1
-    xepsilon(3) = 0
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/019_O/dipole3/weight.txt b/notebooks/test/mp-754147/XSpectra/019_O/dipole3/weight.txt
deleted file mode 100644
index 02f284a6..00000000
--- a/notebooks/test/mp-754147/XSpectra/019_O/dipole3/weight.txt
+++ /dev/null
@@ -1 +0,0 @@
-0.3333333333333333
diff --git a/notebooks/test/mp-754147/XSpectra/019_O/dipole3/xanes.in b/notebooks/test/mp-754147/XSpectra/019_O/dipole3/xanes.in
deleted file mode 100644
index fc9f0597..00000000
--- a/notebooks/test/mp-754147/XSpectra/019_O/dipole3/xanes.in
+++ /dev/null
@@ -1,30 +0,0 @@
-&input_xspectra
-    calculation = 'xanes_dipole'
-    edge = 'K'
-    prefix = 'pwscf'
-    outdir = '../'
-    xniter = 5000
-    xiabs = 4
-    xerror = 0.01
-    xcoordcrys = .false.
-    xcheck_conv = 200
-    xepsilon(1) = 0
-    xepsilon(2) = 0
-    xepsilon(3) = 1
-/
-&plot
-    xnepoint = 400
-    xemin = -15.0
-    xemax = 70
-    terminator = .true.
-    cut_occ_states = .true.
-    gamma_mode = 'constant'
-    xgamma = 0.01 
-/
-&pseudos
-    filecore = '../../Core_O.wfc'
-/
-&cut_occ
-    cut_desmooth = 0.3
-/
-3 3 2 0 0 0
diff --git a/notebooks/test/mp-754147/XSpectra/019_O/es.in b/notebooks/test/mp-754147/XSpectra/019_O/es.in
deleted file mode 100644
index c7187335..00000000
--- a/notebooks/test/mp-754147/XSpectra/019_O/es.in
+++ /dev/null
@@ -1,196 +0,0 @@
-&CONTROL
-  pseudo_dir = '../',
-  restart_mode = 'from_scratch',
-/
-&SYSTEM
-  degauss = 0.002,
-  ecutrho = 320,
-  ecutwfc = 40,
-  nspin = 1,
-  occupations = 'smearing',
-  smearing = 'gauss',
-  ibrav = 0,
-  nat = 160,
-  ntyp = 5,
-/
-&ELECTRONS
-  conv_thr = 1.6d-08,
-  mixing_beta = 0.4,
-/
-&IONS
-/
-&CELL
-/
-ATOMIC_SPECIES
-  Co  58.9332 Co.upf
-  Li  6.9410 Li.upf
-  O  15.9994 O.upf
-  O+  15.9994 O.fch.upf
-  Ti  47.8670 Ti.upf
-ATOMIC_POSITIONS crystal
-  Li 0.050975 0.250058 0.398531
-  Li 0.099427 0.000494 0.299717
-  Li 0.249553 0.249898 0.499624
-  Li 0.399153 0.499672 0.201692
-  Li 0.050975 0.250058 0.898531
-  Li 0.099427 0.000494 0.799717
-  Li 0.249553 0.249898 0.999624
-  Li 0.399153 0.499672 0.701692
-  Li 0.050975 0.750058 0.398531
-  Li 0.099427 0.500494 0.299717
-  Li 0.249553 0.749898 0.499624
-  Li 0.399153 0.999672 0.201692
-  Li 0.050975 0.750058 0.898531
-  Li 0.099427 0.500494 0.799717
-  Li 0.249553 0.749898 0.999624
-  Li 0.399153 0.999672 0.701692
-  Li 0.550975 0.250058 0.398531
-  Li 0.599427 0.000494 0.299717
-  Li 0.749553 0.249898 0.499624
-  Li 0.899153 0.499672 0.201692
-  Li 0.550975 0.250058 0.898531
-  Li 0.599427 0.000494 0.799717
-  Li 0.749553 0.249898 0.999624
-  Li 0.899153 0.499672 0.701692
-  Li 0.550975 0.750058 0.398531
-  Li 0.599427 0.500494 0.299717
-  Li 0.749553 0.749898 0.499624
-  Li 0.899153 0.999672 0.201692
-  Li 0.550975 0.750058 0.898531
-  Li 0.599427 0.500494 0.799717
-  Li 0.749553 0.749898 0.999624
-  Li 0.899153 0.999672 0.701692
-  Ti 0.346313 0.252712 0.301487
-  Ti 0.001103 0.002430 0.498564
-  Ti 0.346313 0.252712 0.801487
-  Ti 0.001103 0.002430 0.998564
-  Ti 0.346313 0.752712 0.301487
-  Ti 0.001103 0.502430 0.498564
-  Ti 0.346314 0.752712 0.801487
-  Ti 0.001103 0.502430 0.998564
-  Ti 0.846314 0.252712 0.301487
-  Ti 0.501103 0.002430 0.498564
-  Ti 0.846314 0.252712 0.801487
-  Ti 0.501103 0.002430 0.998564
-  Ti 0.846313 0.752712 0.301487
-  Ti 0.501103 0.502430 0.498564
-  Ti 0.846314 0.752712 0.801487
-  Ti 0.501103 0.502430 0.998564
-  Co 0.149758 0.249910 0.200157
-  Co 0.197632 0.499848 0.104826
-  Co 0.450154 0.249603 0.099941
-  Co 0.303063 0.498411 0.396822
-  Co 0.149758 0.249910 0.700157
-  Co 0.197632 0.499849 0.604826
-  Co 0.450154 0.249603 0.599941
-  Co 0.303063 0.498411 0.896822
-  Co 0.149758 0.749910 0.200157
-  Co 0.197632 0.999849 0.104826
-  Co 0.450154 0.749603 0.099941
-  Co 0.303063 0.998411 0.396822
-  Co 0.149758 0.749910 0.700157
-  Co 0.197632 0.999849 0.604826
-  Co 0.450154 0.749603 0.599941
-  Co 0.303063 0.998411 0.896822
-  Co 0.649758 0.249910 0.200157
-  Co 0.697632 0.499848 0.104826
-  Co 0.950154 0.249603 0.099941
-  Co 0.803063 0.498411 0.396822
-  Co 0.649758 0.249910 0.700157
-  Co 0.697632 0.499849 0.604826
-  Co 0.950154 0.249603 0.599941
-  Co 0.803063 0.498411 0.896822
-  Co 0.649758 0.749910 0.200157
-  Co 0.697632 0.999849 0.104826
-  Co 0.950154 0.749603 0.099941
-  Co 0.803063 0.998411 0.396822
-  Co 0.649758 0.749910 0.700157
-  Co 0.697632 0.999849 0.604826
-  Co 0.950154 0.749603 0.599941
-  Co 0.803063 0.998411 0.896822
-  O 0.072206 0.377753 0.093876
-  O 0.019293 0.130373 0.203784
-  O 0.173673 0.373645 0.399863
-  O 0.272950 0.372094 0.206655
-  O 0.333867 0.122865 0.093909
-  O 0.119292 0.110634 0.498988
-  O 0.237310 0.136035 0.299953
-  O 0.382212 0.386539 0.001534
-  O 0.464700 0.362375 0.299739
-  O+ 0.427361 0.124648 0.400337
-  O 0.072206 0.377753 0.593876
-  O 0.019293 0.130373 0.703784
-  O 0.173673 0.373645 0.899863
-  O 0.272951 0.372094 0.706655
-  O 0.333867 0.122865 0.593909
-  O 0.119292 0.110634 0.998988
-  O 0.237310 0.136035 0.799953
-  O 0.382212 0.386539 0.501534
-  O 0.464700 0.362375 0.799739
-  O 0.427361 0.124649 0.900337
-  O 0.072206 0.877753 0.093876
-  O 0.019293 0.630373 0.203784
-  O 0.173673 0.873645 0.399863
-  O 0.272950 0.872094 0.206655
-  O 0.333867 0.622865 0.093909
-  O 0.119292 0.610635 0.498988
-  O 0.237310 0.636035 0.299953
-  O 0.382212 0.886539 0.001534
-  O 0.464700 0.862375 0.299739
-  O 0.427361 0.624648 0.400337
-  O 0.072206 0.877753 0.593876
-  O 0.019293 0.630373 0.703784
-  O 0.173673 0.873645 0.899863
-  O 0.272951 0.872094 0.706655
-  O 0.333867 0.622865 0.593909
-  O 0.119292 0.610635 0.998988
-  O 0.237310 0.636035 0.799953
-  O 0.382212 0.886539 0.501534
-  O 0.464700 0.862375 0.799739
-  O 0.427361 0.624649 0.900337
-  O 0.572206 0.377753 0.093876
-  O 0.519293 0.130373 0.203784
-  O 0.673673 0.373645 0.399863
-  O 0.772950 0.372094 0.206655
-  O 0.833867 0.122865 0.093909
-  O 0.619292 0.110634 0.498988
-  O 0.737310 0.136035 0.299953
-  O 0.882212 0.386539 0.001534
-  O 0.964700 0.362375 0.299739
-  O 0.927361 0.124648 0.400337
-  O 0.572206 0.377753 0.593876
-  O 0.519293 0.130373 0.703784
-  O 0.673673 0.373645 0.899863
-  O 0.772950 0.372094 0.706655
-  O 0.833867 0.122865 0.593909
-  O 0.619292 0.110634 0.998988
-  O 0.737310 0.136035 0.799953
-  O 0.882212 0.386539 0.501534
-  O 0.964700 0.362375 0.799739
-  O 0.927361 0.124649 0.900337
-  O 0.572206 0.877753 0.093876
-  O 0.519293 0.630373 0.203784
-  O 0.673673 0.873645 0.399863
-  O 0.772950 0.872094 0.206655
-  O 0.833867 0.622865 0.093909
-  O 0.619292 0.610635 0.498988
-  O 0.737310 0.636035 0.299953
-  O 0.882212 0.886539 0.001534
-  O 0.964700 0.862375 0.299739
-  O 0.927361 0.624648 0.400337
-  O 0.572206 0.877753 0.593876
-  O 0.519293 0.630373 0.703784
-  O 0.673673 0.873645 0.899863
-  O 0.772950 0.872094 0.706655
-  O 0.833867 0.622865 0.593909
-  O 0.619292 0.610635 0.998988
-  O 0.737310 0.636035 0.799953
-  O 0.882212 0.886539 0.501534
-  O 0.964700 0.862375 0.799739
-  O 0.927361 0.624649 0.900337
-K_POINTS automatic
-  1 1 1 0 0 0
-CELL_PARAMETERS angstrom
-  10.468748 0.000000 0.000000
-  3.991002 9.726798 0.000000
-  5.170456 0.089420 14.627752
\ No newline at end of file
diff --git a/notebooks/test/mp-754147/XSpectra/GS/gs.in b/notebooks/test/mp-754147/XSpectra/GS/gs.in
deleted file mode 100644
index 92c67bc8..00000000
--- a/notebooks/test/mp-754147/XSpectra/GS/gs.in
+++ /dev/null
@@ -1,195 +0,0 @@
-&CONTROL
-  pseudo_dir = '../',
-  restart_mode = 'from_scratch',
-/
-&SYSTEM
-  degauss = 0.002,
-  ecutrho = 320,
-  ecutwfc = 40,
-  nspin = 1,
-  occupations = 'smearing',
-  smearing = 'gauss',
-  ibrav = 0,
-  nat = 160,
-  ntyp = 4,
-/
-&ELECTRONS
-  conv_thr = 1.6d-08,
-  mixing_beta = 0.4,
-/
-&IONS
-/
-&CELL
-/
-ATOMIC_SPECIES
-  Co  58.9332 Co.upf
-  Li  6.9410 Li.upf
-  O  15.9994 O.upf
-  Ti  47.8670 Ti.upf
-ATOMIC_POSITIONS crystal
-  Li 0.050975 0.250058 0.398531
-  Li 0.099427 0.000494 0.299717
-  Li 0.249553 0.249898 0.499624
-  Li 0.399153 0.499672 0.201692
-  Li 0.050975 0.250058 0.898531
-  Li 0.099427 0.000494 0.799717
-  Li 0.249553 0.249898 0.999624
-  Li 0.399153 0.499672 0.701692
-  Li 0.050975 0.750058 0.398531
-  Li 0.099427 0.500494 0.299717
-  Li 0.249553 0.749898 0.499624
-  Li 0.399153 0.999672 0.201692
-  Li 0.050975 0.750058 0.898531
-  Li 0.099427 0.500494 0.799717
-  Li 0.249553 0.749898 0.999624
-  Li 0.399153 0.999672 0.701692
-  Li 0.550975 0.250058 0.398531
-  Li 0.599427 0.000494 0.299717
-  Li 0.749553 0.249898 0.499624
-  Li 0.899153 0.499672 0.201692
-  Li 0.550975 0.250058 0.898531
-  Li 0.599427 0.000494 0.799717
-  Li 0.749553 0.249898 0.999624
-  Li 0.899153 0.499672 0.701692
-  Li 0.550975 0.750058 0.398531
-  Li 0.599427 0.500494 0.299717
-  Li 0.749553 0.749898 0.499624
-  Li 0.899153 0.999672 0.201692
-  Li 0.550975 0.750058 0.898531
-  Li 0.599427 0.500494 0.799717
-  Li 0.749553 0.749898 0.999624
-  Li 0.899153 0.999672 0.701692
-  Ti 0.346313 0.252712 0.301487
-  Ti 0.001103 0.002430 0.498564
-  Ti 0.346313 0.252712 0.801487
-  Ti 0.001103 0.002430 0.998564
-  Ti 0.346313 0.752712 0.301487
-  Ti 0.001103 0.502430 0.498564
-  Ti 0.346314 0.752712 0.801487
-  Ti 0.001103 0.502430 0.998564
-  Ti 0.846314 0.252712 0.301487
-  Ti 0.501103 0.002430 0.498564
-  Ti 0.846314 0.252712 0.801487
-  Ti 0.501103 0.002430 0.998564
-  Ti 0.846313 0.752712 0.301487
-  Ti 0.501103 0.502430 0.498564
-  Ti 0.846314 0.752712 0.801487
-  Ti 0.501103 0.502430 0.998564
-  Co 0.149758 0.249910 0.200157
-  Co 0.197632 0.499848 0.104826
-  Co 0.450154 0.249603 0.099941
-  Co 0.303063 0.498411 0.396822
-  Co 0.149758 0.249910 0.700157
-  Co 0.197632 0.499849 0.604826
-  Co 0.450154 0.249603 0.599941
-  Co 0.303063 0.498411 0.896822
-  Co 0.149758 0.749910 0.200157
-  Co 0.197632 0.999849 0.104826
-  Co 0.450154 0.749603 0.099941
-  Co 0.303063 0.998411 0.396822
-  Co 0.149758 0.749910 0.700157
-  Co 0.197632 0.999849 0.604826
-  Co 0.450154 0.749603 0.599941
-  Co 0.303063 0.998411 0.896822
-  Co 0.649758 0.249910 0.200157
-  Co 0.697632 0.499848 0.104826
-  Co 0.950154 0.249603 0.099941
-  Co 0.803063 0.498411 0.396822
-  Co 0.649758 0.249910 0.700157
-  Co 0.697632 0.499849 0.604826
-  Co 0.950154 0.249603 0.599941
-  Co 0.803063 0.498411 0.896822
-  Co 0.649758 0.749910 0.200157
-  Co 0.697632 0.999849 0.104826
-  Co 0.950154 0.749603 0.099941
-  Co 0.803063 0.998411 0.396822
-  Co 0.649758 0.749910 0.700157
-  Co 0.697632 0.999849 0.604826
-  Co 0.950154 0.749603 0.599941
-  Co 0.803063 0.998411 0.896822
-  O 0.072206 0.377753 0.093876
-  O 0.019293 0.130373 0.203784
-  O 0.173673 0.373645 0.399863
-  O 0.272950 0.372094 0.206655
-  O 0.333867 0.122865 0.093909
-  O 0.119292 0.110634 0.498988
-  O 0.237310 0.136035 0.299953
-  O 0.382212 0.386539 0.001534
-  O 0.464700 0.362375 0.299739
-  O 0.427361 0.124648 0.400337
-  O 0.072206 0.377753 0.593876
-  O 0.019293 0.130373 0.703784
-  O 0.173673 0.373645 0.899863
-  O 0.272951 0.372094 0.706655
-  O 0.333867 0.122865 0.593909
-  O 0.119292 0.110634 0.998988
-  O 0.237310 0.136035 0.799953
-  O 0.382212 0.386539 0.501534
-  O 0.464700 0.362375 0.799739
-  O 0.427361 0.124649 0.900337
-  O 0.072206 0.877753 0.093876
-  O 0.019293 0.630373 0.203784
-  O 0.173673 0.873645 0.399863
-  O 0.272950 0.872094 0.206655
-  O 0.333867 0.622865 0.093909
-  O 0.119292 0.610635 0.498988
-  O 0.237310 0.636035 0.299953
-  O 0.382212 0.886539 0.001534
-  O 0.464700 0.862375 0.299739
-  O 0.427361 0.624648 0.400337
-  O 0.072206 0.877753 0.593876
-  O 0.019293 0.630373 0.703784
-  O 0.173673 0.873645 0.899863
-  O 0.272951 0.872094 0.706655
-  O 0.333867 0.622865 0.593909
-  O 0.119292 0.610635 0.998988
-  O 0.237310 0.636035 0.799953
-  O 0.382212 0.886539 0.501534
-  O 0.464700 0.862375 0.799739
-  O 0.427361 0.624649 0.900337
-  O 0.572206 0.377753 0.093876
-  O 0.519293 0.130373 0.203784
-  O 0.673673 0.373645 0.399863
-  O 0.772950 0.372094 0.206655
-  O 0.833867 0.122865 0.093909
-  O 0.619292 0.110634 0.498988
-  O 0.737310 0.136035 0.299953
-  O 0.882212 0.386539 0.001534
-  O 0.964700 0.362375 0.299739
-  O 0.927361 0.124648 0.400337
-  O 0.572206 0.377753 0.593876
-  O 0.519293 0.130373 0.703784
-  O 0.673673 0.373645 0.899863
-  O 0.772950 0.372094 0.706655
-  O 0.833867 0.122865 0.593909
-  O 0.619292 0.110634 0.998988
-  O 0.737310 0.136035 0.799953
-  O 0.882212 0.386539 0.501534
-  O 0.964700 0.362375 0.799739
-  O 0.927361 0.124649 0.900337
-  O 0.572206 0.877753 0.093876
-  O 0.519293 0.630373 0.203784
-  O 0.673673 0.873645 0.399863
-  O 0.772950 0.872094 0.206655
-  O 0.833867 0.622865 0.093909
-  O 0.619292 0.610635 0.498988
-  O 0.737310 0.636035 0.299953
-  O 0.882212 0.886539 0.001534
-  O 0.964700 0.862375 0.299739
-  O 0.927361 0.624648 0.400337
-  O 0.572206 0.877753 0.593876
-  O 0.519293 0.630373 0.703784
-  O 0.673673 0.873645 0.899863
-  O 0.772950 0.872094 0.706655
-  O 0.833867 0.622865 0.593909
-  O 0.619292 0.610635 0.998988
-  O 0.737310 0.636035 0.799953
-  O 0.882212 0.886539 0.501534
-  O 0.964700 0.862375 0.799739
-  O 0.927361 0.624649 0.900337
-K_POINTS automatic
-  1 1 1 0 0 0
-CELL_PARAMETERS angstrom
-  10.468748 0.000000 0.000000
-  3.991002 9.726798 0.000000
-  5.170456 0.089420 14.627752
\ No newline at end of file
diff --git a/notebooks/test/mp-754147/multiplicity.json b/notebooks/test/mp-754147/multiplicity.json
deleted file mode 100644
index 1946b92b..00000000
--- a/notebooks/test/mp-754147/multiplicity.json
+++ /dev/null
@@ -1,22 +0,0 @@
-{
-    "0": 1,
-    "1": 1,
-    "2": 1,
-    "3": 1,
-    "4": 1,
-    "5": 1,
-    "6": 1,
-    "7": 1,
-    "8": 1,
-    "9": 1,
-    "10": 1,
-    "11": 1,
-    "12": 1,
-    "13": 1,
-    "14": 1,
-    "15": 1,
-    "16": 1,
-    "17": 1,
-    "18": 1,
-    "19": 1
-}
\ No newline at end of file
diff --git a/notebooks/test/writer_metadata.json b/notebooks/test/writer_metadata.json
deleted file mode 100644
index f7f1fa2b..00000000
--- a/notebooks/test/writer_metadata.json
+++ /dev/null
@@ -1,45 +0,0 @@
-{
-    "@class": "Database",
-    "@module": "lightshow.database",
-    "@version": "1.2.8.dev0",
-    "created_at": "2026-01-05 14:59:47",
-    "inequivalent_sites_initialized": true,
-    "locals": {
-        "_write_all_atoms": false,
-        "absorbing_atoms": [
-            "Ti"
-        ],
-        "copy_script": null,
-        "pbar": true,
-        "root": "/Users/hjia/Downloads/Lightshow/notebooks/test",
-        "write_multiplicity": true,
-        "write_unit_cells": true
-    },
-    "options": [
-        {
-            "@class": "FDMNESParameters",
-            "@module": "lightshow.parameters.fdmnes",
-            "@version": "1.2.8.dev0",
-            "cards": {
-                "Energpho": true,
-                "Full_atom": false,
-                "Green": false,
-                "Memory_save": true,
-                "Perdew": true,
-                "Quadrupole": false,
-                "Relativism": false,
-                "SCF": true,
-                "SCFexc": false,
-                "Screening": false,
-                "Spinorbit": null,
-                "TDDFT": false
-            },
-            "e_range": "-5. 0.2 60.",
-            "edge": "K",
-            "name": "FDMNES",
-            "radius": 5.0
-        }
-    ],
-    "supercell_cutoff": 9.0,
-    "supercells_initialized": true
-}
\ No newline at end of file

From 2c9c3bfc6649a15a015ff6e3211d92b683efbae4 Mon Sep 17 00:00:00 2001
From: HailiJia <you@example.com>
Date: Mon, 5 Jan 2026 16:33:11 -0600
Subject: [PATCH 6/7] Fix minor bugs

---
 lightshow/parameters/fdmnes.py | 28 ++++++++++++++++++++++------
 1 file changed, 22 insertions(+), 6 deletions(-)

diff --git a/lightshow/parameters/fdmnes.py b/lightshow/parameters/fdmnes.py
index 65807ae7..a91b5114 100644
--- a/lightshow/parameters/fdmnes.py
+++ b/lightshow/parameters/fdmnes.py
@@ -160,7 +160,7 @@ def get_FDMNESinput(self, structure, Z_absorber):
 
         transition_metal_ranges = [range(21, 31), range(39, 49), range(57, 81)]
 
-        if cards["Green"] == True:
+        if cards.get("Green", False):
             return cards
         
         else:
@@ -215,8 +215,24 @@ def write(self, target_directory, **kwargs):
             ``{"pass": True, "errors": dict(), "path": ...}``.
         """
 
-        structure = kwargs["structure_uc"]
-        sites = kwargs["sites"]
+        structure = kwargs.get("structure_uc", kwargs["structure"])
+
+        Z_absorber = kwargs.get("Z_absorber")
+
+        sites = kwargs.get("sites")
+        if sites is None:
+            # Infer absorber sites from Z_absorber; if absent, default to the first site
+            if Z_absorber is None:
+                sites = [0]
+            else:
+                if isinstance(Z_absorber, (list, tuple, set)):
+                    zset = {int(z) for z in Z_absorber}
+                else:
+                    zset = {int(Z_absorber)}
+
+                sites = [i for i, s in enumerate(structure) if int(s.specie.Z) in zset]
+                if not sites:
+                    raise ValueError(f"No absorber sites found for Z_absorber={Z_absorber}.")
         
         all_species = [structure[site].specie.symbol for site in sites]
         species = list(dict.fromkeys(all_species))
@@ -231,11 +247,11 @@ def write(self, target_directory, **kwargs):
         for i in range(len(Z_absorbers)):
             specie = species[i]
             Z_absorber = Z_absorbers[i]
-            path = target_directory / Path(specie)
-            path.mkdir(exist_ok=True, parents=True)
+
+            target_directory.mkdir(exist_ok=True, parents=True)
 
             fdmnesinput = self.get_FDMNESinput(structure, Z_absorber)
-            filepath = path / f"{specie}_in.txt"
+            filepath = target_directory / f"{specie}_in.txt"
 
             with open(filepath, "w") as f:
                 f.write("Filout\n")

From f364ec6a44ddb333b725b61c1d05ff622b6d3cf9 Mon Sep 17 00:00:00 2001
From: HailiJia <you@example.com>
Date: Mon, 5 Jan 2026 16:38:25 -0600
Subject: [PATCH 7/7] Fix minor bugs

---
 lightshow/parameters/fdmnes.py | 1 -
 1 file changed, 1 deletion(-)

diff --git a/lightshow/parameters/fdmnes.py b/lightshow/parameters/fdmnes.py
index a91b5114..283e8b58 100644
--- a/lightshow/parameters/fdmnes.py
+++ b/lightshow/parameters/fdmnes.py
@@ -1,4 +1,3 @@
-from pathlib import Path
 from warnings import warn
 
 from monty.json import MSONable