Hi everyone, We have performed a calculation for material CoHfSi with spin orbit coupling (SOC), using BoltzTrap code. In the 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 for without spin orbit coupling, I was
not getting any error.
In the spin-orbit coupling case, scalar relativistic pseudopotential is
taken and those flags are not added (lspinorb = .true. , noncolin = .true.).
These are my input files
Thanks and regards
Sadhana
Sardar Vallabhbhai National Institute of Technology, Surat, India
CoHfSi_scf.in
Description: Binary data
CoHfSi_nscf.in
Description: Binary data
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