Giters

lucydot / effmass

Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.

Home Page:https://effmass.readthedocs.io/en/latest/

Geek Repo:Geek Repo

Github PK Tool:Github PK Tool

FHI-aims: IndexError: list index out of range

opened this issue · comments

commented

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?

commented

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

commented

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

commented

Hi @lucydot , I installed effmass 2.0.0 via pip.

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

commented

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.

commented

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.

commented

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

commented

I uninstalled and installed it again with pip

commented

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

commented

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.

commented

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