Execution

Run non spin-polarized calculation with 6x6x4 k-mesh

$ berrypi -k 6 6 4

Subsequent rerun of BerryPI in the same folder without changing k-mesh skipping LAPW1 (and LAPWSO with -so option)

$ berrypi --skip-lapw

Spin-polarized calculation

$ berrypi -sp -k 6 6 4

Spin-polarized constrained calculation (up=dn, non-magnetic)

$ berrypi -sp_c -k 6 6 4

Spin-polarized calculation with spin-orbit coupling

$ berrypi -sp -so -k 6 6 4

Spin-polarized calculation with an additional orbital potential (no need for -sp option since it is implicitly assumed)

$ berrypi -orb -k 6 6 4

Compute Berry phase along a specific k-path given in the case.klist file. It is used to characterize Weyl-points. This option must be combined with (-b XX YY) to specify the band range and (-so) to enable spin-orbit coupling.

$ berrypi -so -w -b XX YY

Enable parallel calculation where it run x lapw1 -p, x lapwso -p and x w2w -p in parallel mode. It implies that you have .machines file prepared according to Wien2k documentation

$ berrypi -p -k 6 6 4

Weyl point - calculation of Chern number using Wloop.in input file (spin-orbit coupling is implied)

$ python ${WIENROOT}/SRC_BerryPI/BerryPI/WloopPHI.py Wloop.in [-sp] [-orb] [-p]

Calculation of hybrid Wannier charge centers (spin-orbit coupling is implied)

$ cp ${WIENROOT}/SRC_BerryPI/BerryPI/wcc.py ./ # copy driver file to the case folder

$ vi wcc.py # edit a section with user input parameters (define a plane, directions, etc.)

$ python wcc.py # execute the driver from the case folder

Calculation of Chern number and Berry flux map (spin-orbit coupling is implied)

$ cp ${WIENROOT}/SRC_BerryPI/BerryPI/CherN.py ./ # copy driver file to the case folder

$ vi CherN.py # edit a section with user input parameters (define a plane, range of bands, etc.)

$ python CherN.py # execute the driver from the case folder