SOC is not working

Hello,

I have installed the AMSET from GitHub but the SOC is not working.
I have used the command line “amset wave” to run the amset calculation. I am getting the following error message.

ModuleCmd_Switch.c(179):ERROR:152: Module 'PrgEnv-cray' is currently not loaded
Traceback (most recent call last):
  File "/lustre/project/k1388/shafiq/CSLD-AMSET/install3/bin/amset", line 33, in <module>
    sys.exit(load_entry_point('amset', 'console_scripts', 'amset')())
  File "/lustre/project/k1388/shafiq/CSLD-AMSET/install3/lib/python3.7/site-packages/click/core.py", line 829, in __call__
    return self.main(*args, **kwargs)
  File "/lustre/project/k1388/shafiq/CSLD-AMSET/install3/lib/python3.7/site-packages/click/core.py", line 782, in main
    rv = self.invoke(ctx)
  File "/lustre/project/k1388/shafiq/CSLD-AMSET/install3/lib/python3.7/site-packages/click/core.py", line 1259, in invoke
    return _process_result(sub_ctx.command.invoke(sub_ctx))
  File "/lustre/project/k1388/shafiq/CSLD-AMSET/install3/lib/python3.7/site-packages/click/core.py", line 1066, in invoke
    return ctx.invoke(self.callback, **ctx.params)
  File "/lustre/project/k1388/shafiq/CSLD-AMSET/install3/lib/python3.7/site-packages/click/core.py", line 610, in invoke
    return callback(*args, **kwargs)
  File "/lustre/project/k1388/shafiq/CSLD-AMSET/install3/amset/amset/tools/wavefunction.py", line 71, in wave
    coeffs, gpoints = _wavefunction_vasp(ibands, planewave_cutoff, **kwargs)
  File "/lustre/project/k1388/shafiq/CSLD-AMSET/install3/amset/amset/tools/wavefunction.py", line 89, in _wavefunction_vasp
    wf = get_wavefunction(wavecar=wavecar, directory=directory)
  File "/lustre/project/k1388/shafiq/CSLD-AMSET/install3/amset/amset/wavefunction/vasp.py", line 28, in get_wavefunction
    return Wavecar(wavecar, vasp_type=vasp_type)
  File "/lustre/project/k1388/shafiq/CSLD-AMSET/install3/lib/python3.7/site-packages/pymatgen/io/vasp/outputs.py", line 4433, in __init__
    raise ValueError(f'Incorrect value of vasp_type given ({vasp_type}).'
ValueError: Incorrect value of vasp_type given (None). Please open an issue if you are certain this WAVECAR was generated with the given vasp_type.
srun: error: nid00127: task 0: Exited with exit code 1
srun: Terminating job step 16094290.0

Hi Aamir,

This seems to be an issue that pymatgen cannot understand the format of your WAVECAR. Is LWAVE = True definitely set in your VASP calculation?

Alternatively, I’ve just added the --vasp-type option to amset wave. If you update to the latest version on GitHub, you can then try the command: amset wave --vasp-type ncl.

Please let me know if that works.

Best,
Alex

I install the latest version and used the above command line but still, I am getting the same error message:

ModuleCmd_Switch.c(179):ERROR:152: Module 'PrgEnv-cray' is currently not loaded
Traceback (most recent call last):
  File "/lustre/project/k1388/shafiq/CSLD-AMSET/install4/bin/amset", line 33, in <module>
    sys.exit(load_entry_point('amset', 'console_scripts', 'amset')())
  File "/lustre/project/k1388/shafiq/CSLD-AMSET/install4/lib/python3.7/site-packages/click/core.py", line 829, in __call__
    return self.main(*args, **kwargs)
  File "/lustre/project/k1388/shafiq/CSLD-AMSET/install4/lib/python3.7/site-packages/click/core.py", line 782, in main
    rv = self.invoke(ctx)
  File "/lustre/project/k1388/shafiq/CSLD-AMSET/install4/lib/python3.7/site-packages/click/core.py", line 1259, in invoke
    return _process_result(sub_ctx.command.invoke(sub_ctx))
  File "/lustre/project/k1388/shafiq/CSLD-AMSET/install4/lib/python3.7/site-packages/click/core.py", line 1066, in invoke
    return ctx.invoke(self.callback, **ctx.params)
  File "/lustre/project/k1388/shafiq/CSLD-AMSET/install4/lib/python3.7/site-packages/click/core.py", line 610, in invoke
    return callback(*args, **kwargs)
  File "/lustre/project/k1388/shafiq/CSLD-AMSET/install4/amset/amset/tools/wavefunction.py", line 74, in wave
    coeffs, gpoints = _wavefunction_vasp(ibands, planewave_cutoff, **kwargs)
  File "/lustre/project/k1388/shafiq/CSLD-AMSET/install4/amset/amset/tools/wavefunction.py", line 93, in _wavefunction_vasp
    wf = get_wavefunction(wavecar=wavecar, directory=directory, vasp_type=vasp_type)
  File "/lustre/project/k1388/shafiq/CSLD-AMSET/install4/amset/amset/wavefunction/vasp.py", line 28, in get_wavefunction
    return Wavecar(wavecar, vasp_type=vasp_type)
  File "/lustre/project/k1388/shafiq/CSLD-AMSET/install4/lib/python3.7/site-packages/pymatgen/io/vasp/outputs.py", line 4433, in __init__
    raise ValueError(f'Incorrect value of vasp_type given ({vasp_type}).'
ValueError: Incorrect value of vasp_type given (ncl). Please open an issue if you are certain this WAVECAR was generated with the given vasp_type.
srun: error: nid00155: task 0: Exited with exit code 1
srun: Terminating job step 16095450.0

Ok, this is a tricky situation as the problem does not lie in AMSET but in pymatgen which is used for reading the WAVECAR files.

Before proceeding, I would try these things:

  1. Firstly, check that your calculation finished successfully. E.g., is the timing information present at the bottom of the OUTCAR file.
  2. Check that your WAVECAR was written correctly. E.g., is the file size is reasonable, and was LWAVE=TRUE included in your INCAR file.
  3. If possible you should try running the calculation on a different computing cluster, as the way VASP is compiled can affect the wavefunction output.

If the problem still persists after taking these steps, you should raise this issue on the pymatgen GitHub page. That way, the person who wrote the Wavecar code can help you diagnose your issue.

A minimum working example of python code to reproduce your problem would be:

from pymatgen.io.vasp.outputs import Wavecar
wave = Wavecar("WAVECAR", vasp_type="ncl")

Apologies I cannot help further.

Best,
Alex