search

lucydot / effmass

Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.
https://effmass.readthedocs.io/en/latest/
MIT License
71 stars 39 forks source link

FHI-aims: IndexError: list index out of range #38

Closed ghost closed 3 years ago

ghost commented 3 years ago

Running effmass for FHI-aims output gives me following error:

Traceback (most recent call last):
  File "/home/-----/.conda/envs/ase-env/bin/effmass", line 8, in <module>
    sys.exit(cli())
  File "/home/-----/.conda/envs/ase-env/lib/python3.6/site-packages/effmass/cli.py", line 83, in cli
    data = inputs.DataAims(pathname)
  File "/home/-----/.conda/envs/ase-env/lib/python3.6/site-packages/effmass/inputs.py", line 475, in __init__
    path_list.append(int(words[8]))
IndexError: list index out of range

How can I solve this problem?

lucydot commented 3 years ago

Hi @ebirkan which version of effmass are you using - and did you install via pip or clone effmass from Github?

I believe that @MatthiasGolomb recently updated the version on the github Main branch so that it is compatible with recent changes to FHI-aims - @MatthiasGolomb do you know if your latest changes will fix the issue? If we think that this might fix the problem you are having then I will tag and upload to the python package index so you can pip update.

Lucy If

MatthiasGolomb commented 3 years ago

This looks related to the kpath in the Brillouin zone - @ebirkan do you mind sharing your in- and output files?

ghost commented 3 years ago

Hi @lucydot , I installed effmass 2.0.0 via pip.

Hi @MatthiasGolomb you can find input and output files here effmass.zip

MatthiasGolomb commented 3 years ago

It looks like the output format has changed, not sure if in general or for the MD_light output level - it now outputs the bands with tabs instead of simple whitespace. I will push a fix now, but @ebirkan if you don't want to wait you can change the tabs in the output band line to simple whitespace and it should work.

ghost commented 3 years ago

Hi. Any update regarding this issue? I still get the same error and changing all band files look like a big issue for me as I work with many systems.

MatthiasGolomb commented 3 years ago

Have you downloaded the source code and installed it or are you working with the pip installed version still?

ghost commented 3 years ago

I uninstalled and installed it again with pip

MatthiasGolomb commented 3 years ago

Can you try cloning the repo and installing from source? I don't know whether @lucydot has pushed the latest changes to pip yet

lucydot commented 3 years ago

Hi @ebirkan this problem has been fixed and is reflected in the latest version on pip. If you upgrade effmass (pip install --upgrade effmass) it should hopefully work. Please let us know if not.

lucydot commented 3 years ago

I am closing the issue, please re-open if your problem is not fixed with the upgrade to effmass 2.2.0