AkaiKKRPythonUtil

Python utilities for AkaiKKR

License

Copyright (c) 2021-2023 AkaiKKRteam. Distributed under the terms of the Apache License, Version 2.0.

installation

{PREFIX} is the directory you installed AkaiKKRPythonUtil.

install PyAkaiKKR by

cd {PREFIX}/library/PyAkaiKKR
pip install .

If you use {PREFIX}/tests, also install AkaiKKRTestScript by

cd {PREFIX}/library/AkaiKKRTestScript
pip install .

for the CPA2021V01 user

{AKAIKKRCPA2021V01} is the directory where you installed CPA2021V01. {AKAIKKRCPA2021V01} can be an absolute or a relative path.

1. Please apply patch to akaikkr_cpa2021v01.

$ cd {AKAIKKRCPA2021V01}
$ patch -p1 < {PREFIX}/tests/akaikkr_cpa2021v01/akaikkr_cpa2021v01.patch

The patched cpa2021v01 has

• 'geom' mode
• Site labels exteded to 40 characters.
• additional information on the "dispersion" files.

2. make specx and fmg in CPA2021V01.

$ make specx fmg

test script

• It tests AkaiKKR package.
• It generates AkaiKKR input file from cif files.

For example, if you use CPA2021V01, (Note that the directory name specified by {PREFIX} must be .../akaikkr_cpa2021v01.)

$ cd {PREFIX}
$ python testrun.py

The following display appears at the end of the execution.

SHORT SUMMARY
             dos fsm go gofmg spc31
AlMnFeCo_bcc   O   O  O     O     -
Co             O   O  O           -
Co2MnSi        O   O  O           -
Cu             O      O           -
Fe             O   O  O           -
FeB195         O      O           -
FeRh05Pt05     O   O  O           -
Fe_lmd         O      O           -
GaAs           O      O           -
Ni             O   O  O           -
NiFe           O   O  O           -
SmCo5_noc             O            
SmCo5_oc       O   O  O           -
O: passed. X: failed, -: no reference

As an example, the block spectra $A(w,k)$ of NiFe (FCC $\mathrm{Ni}{0.9}\mathrm{Fe}{0.1}$) is generated under the NiFe directory as follows.

BUG

• TEST FAILED is always shown at the end of testrun.py.
• Awk_both.png is generated at the top directory of testrun.py.