Dear @alex
I am trying to run amset with a kpoint mesh 24x24x24 but the following error is repeatedly shown.
I used a kpoint mesh of 8x8x8 for the self consistent calculation and ran a DOS with a kpoint mesh of 16x16x16. The same error was shown, so i changed it to 20x20x20 and 24x24x24 but the error still persists.
Please let me know how can i solve this. Thank you.
ERROR: amset exiting on 03 Nov 2022 at 12:32
Traceback (most recent call last):
File
“/mnt/beegfs/home/CPHT/anustup.mukherjee/.local/lib/python3.9/site-
packages/amset/core/data.py”, line 219, in
set_doping_and_temperatures
) = self.dos.get_fermi(
File
“/mnt/beegfs/home/CPHT/anustup.mukherjee/.local/lib/python3.9/site-
packages/amset/electronic_structure/dos.py”, line 224, in get_fermi
raise ValueError(
ValueError: Could not find fermi within 100.0% of
concentration=1.481847114721628e-12
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File “/mnt/beegfs/workdir/anustup.mukherjee/anaconda3/envs/amset/
bin/amset”, line 10, in
sys.exit(cli())
File
“/mnt/beegfs/home/CPHT/anustup.mukherjee/.local/lib/python3.9/site-
packages/click/core.py”, line 1130, in call
return self.main(*args, **kwargs)
File
“/mnt/beegfs/home/CPHT/anustup.mukherjee/.local/lib/python3.9/site-
packages/click/core.py”, line 1055, in main
rv = self.invoke(ctx)
File
“/mnt/beegfs/home/CPHT/anustup.mukherjee/.local/lib/python3.9/site-
packages/click/core.py”, line 1657, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
File
“/mnt/beegfs/home/CPHT/anustup.mukherjee/.local/lib/python3.9/site-
packages/click/core.py”, line 1404, in invoke
return ctx.invoke(self.callback, **ctx.params)
File
“/mnt/beegfs/home/CPHT/anustup.mukherjee/.local/lib/python3.9/site-
packages/click/core.py”, line 760, in invoke
return __callback(*args, **kwargs)
File
“/mnt/beegfs/home/CPHT/anustup.mukherjee/.local/lib/python3.9/site-
packages/amset/tools/run.py”, line 139, in run
runner.run()
File
“/mnt/beegfs/home/CPHT/anustup.mukherjee/.local/lib/python3.9/site-
packages/amset/core/run.py”, line 65, in run
mem_usage, (amset_data, usage_stats) = memory_usage(
File
“/mnt/beegfs/home/CPHT/anustup.mukherjee/.local/lib/python3.9/site-
packages/memory_profiler.py”, line 377, in memory_usage
returned = f(*args, **kw)
File
“/mnt/beegfs/home/CPHT/anustup.mukherjee/.local/lib/python3.9/site-
packages/amset/core/run.py”, line 117, in _run_wrapper
amset_data, dos_time = self._do_dos(amset_data)
File
“/mnt/beegfs/home/CPHT/anustup.mukherjee/.local/lib/python3.9/site-
packages/amset/core/run.py”, line 237, in _do_dos
amset_data.set_doping_and_temperatures(
File
“/mnt/beegfs/home/CPHT/anustup.mukherjee/.local/lib/python3.9/site-
packages/amset/core/data.py”, line 229, in
set_doping_and_temperatures
raise ValueError(
ValueError: Could not calculate Fermi level position.Try a denser
k-point mesh.
Thanks and regards
Anustup Mukherjee