Hi everyone,
We have performed a calculation for material CoHfSi with spin orbit
coupling (SOC), using BoltzTrap code. In SOC case, we choose the full
relativistic pseudopotential and added two flags, flags are such as
lspinorb = .true.
noncolin = .true.
I am getting an error after this command
*btp2 interpolate -m 2 -e -0.5 ./ *
The error is
Traceback (most recent call last):
File "/home/hp/.local/bin/btp2", line 8, in <module>
sys.exit(btp2_main())
File
"/home/hp/.local/lib/python3.8/site-packages/BoltzTraP2/interface.py", line
1315, in btp2_main
parse_arguments()
File
"/home/hp/.local/lib/python3.8/site-packages/BoltzTraP2/interface.py", line
1304, in parse_arguments
args.func(args)
File
"/home/hp/.local/lib/python3.8/site-packages/BoltzTraP2/interface.py", line
207, in parse_interpolate
data = BoltzTraP2.dft.DFTData(args.directory, args.derivatives)
File "/home/hp/.local/lib/python3.8/site-packages/BoltzTraP2/dft.py",
line 501, in __init__
loaded = loader(directory, *args, **kwargs)
File "/home/hp/.local/lib/python3.8/site-packages/BoltzTraP2/dft.py",
line 469, in __init__
r = BoltzTraP2.io.parse_ESPRESSO_xml(filename)
File "/home/hp/.local/lib/python3.8/site-packages/BoltzTraP2/io.py", line
1436, in parse_ESPRESSO_xml
nruter.update(_parse_ESPRESSO_bands(xml_tree))
File "/home/hp/.local/lib/python3.8/site-packages/BoltzTraP2/io.py", line
1358, in _parse_ESPRESSO_bands
raise ValueError(
*ValueError: non-collinear ESPRESSO calculations are not supported yet*
Please help me to solve this error.
I have also done this calculation without spin orbit coupling, I was not
getting any error.
Without spin orbit coupling case, scalar relativistic pseudopotential is
taken and those flags are not added (lspinorb = .true.
noncolin = .true.)
Thanks and regards
Sadhana
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