westpp computing dipole moment for BSE and TDDFT #11
Description
Dear Developers,
I try to use westpp to compute the dipole moment for the BSE and TDDFT, but i can not run through it. I ran with the DDH functional. Here are three types of error i encountered:
Error type 1:
After i finish the TDDFT calculation for 10 eigen values(n_liouville_eigen: 10), I ran westpp.in :
input_west:
west_prefix: west
westpp_control:
westpp_calculation: C
westpp_n_liouville_to_use: 10
westpp_l_compute_tdm: True
westpp_range: [1200,1280]
The error message appear as:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine do_exc_comp (1):
westpp_range(2) > westpp_n_liouville_to_use
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Error type2:
After finishing TDDFT. I ran westpp.in :
input_west:
west_prefix: west
westpp_control:
westpp_calculation: C
westpp_n_liouville_to_use: 10
westpp_range: [1,1400]
westpp_l_compute_tdm: True
In this case i don't have error message, but the calculation stuck at following output and can not proceed after 24 hours of running
` --------------------------------------------------------------------------------------------
System Overview
--------------------------------------------------------------------------------------------
gamma_only = T
ecutwfc [Ry] = 60.000000
ecutrho [Ry] = 240.000000
omega [au^3] = 1.540622E+04
nbnd = 1400
nkstot = 2
nspin = 2
nelec = 2482.000000
nelup = 1242.000000
neldw = 1240.000000
npol = 1
lsda = T
noncolin = F
lspinorb = F
--------------------------------------------------------------------------------------------
3DFFT grid
s : ( 125, 125, 150)
p : ( 125, 125, 150)
Direct Lattice Cell [a.u.]
a1 = ( 24.5557707 0.0000000 0.0000000)
a2 = ( -12.2778844 21.2659197 0.0000000)
a3 = ( 0.0000000 0.0000000 29.5024772)
Reciprocal Lattice Cell [a.u.]
b1 = ( 0.2558741 0.1477290 -0.0000000)
b2 = ( 0.0000000 0.2954580 0.0000000)
b3 = ( 0.0000000 -0.0000000 0.2129714)
Brillouin Zone sampling [cryst. coord.]
`
Error type3:
After the TDDFT finished, i ran westpp.in:
input_west:
west_prefix: west
westpp_control:
westpp_calculation: C
westpp_n_liouville_to_use: 10
westpp_l_compute_tdm: True
westpp_range: [1,10]
The error message :
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 0
from do_exc_comp : error # 1
westpp_range(2) should be greater than the number of occupied bands
The similar issue appear when i run westpp after the BSE calculation. The Error type1 can be circumvent(sometimes) if i west westpp_range: [1, 10], however i don't understand why . From what i understand, the parameter westpp_range shouldn't be used when computing the dipole.
Even the error message can be circumvent, the computation of dipole will stuck at " Calculation of the dipole using DFPT method". I am not sure if it is too slow or stuck. I have increase the number of gpus to the amount which is sufficient to finish the TDDFT in 4 hours, but i still stuck at DFPT step.
I wonder if the dipole moment calculation is properly implemented for the hybrid functional ? Or is simply too slow numerically ?