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lucydot / effmass

Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.
https://effmass.readthedocs.io/en/latest/
MIT License
70 stars 38 forks source link

Assertion Error #51

Closed rightsuman closed 1 year ago

rightsuman commented 2 years ago

Hi Lucy I am getting this error. The calculation is HSE and the fermi level is inside the conduction band, but there is a gap before the same. Can you tell me how to solve this? I have used both the command line interface as well as your example notebook format. This error comes when I try to load the PROCAR and OUTCAR file. I have used pip for installation. Reading in data... Traceback (most recent call last): File "/home/suman/.local/bin/effmass", line 8, in sys.exit(cli()) File "/home/suman/.local/lib/python3.8/site-packages/effmass/cli.py", line 87, in cli data = inputs.DataVasp(pathname+"/OUTCAR",pathname+"/PROCAR", ignore=int(ignore)) File "/home/suman/.local/lib/python3.8/site-packages/effmass/inputs.py", line 402, in init self.check_data(self.spin_channels, self.number_of_kpoints, self.number_of_bands, File "/home/suman/.local/lib/python3.8/site-packages/effmass/inputs.py", line 137, in check_data assert (CBM > AssertionError: The CBM energy is lower than than the VBM energy

lucydot commented 2 years ago

Hi @rightsuman -

Can you send me the files you are using as input?

lucydot commented 2 years ago

Hi @rightsuman just pinging you again - if I don't receive the input files in the next couple of weeks I'll close the issue (feel free to open another one in the future).

lucydot commented 1 year ago

No response - closing issue