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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
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IndexError: list index out of range with FHI-aims #64

Open derLeere opened 1 year ago

derLeere commented 1 year ago

Dear Lucy,

I'm getting following error while using effmass for FHI-aims band structure calculation:

IndexError                                Traceback (most recent call last)
Input In [8], in <cell line: 1>()
----> 1 mos2_mos2_hhh = inputs.DataAims('hhh/')

File ~\anaconda3\lib\site-packages\effmass\inputs.py:688, in DataAims.__init__(self, directory_path, output_name)
    686 kpoints[int(kpoint_counter), 2] = float(words[3])
    687 for i in range(number_of_bands):
--> 688     energies[i, int(kpoint_counter)] = float(words[5 + 2 * i])
    689     occupancy[i, int(kpoint_counter)] = float(words[4 + 2 * i])
    690 kpoint_counter += 1

IndexError: list index out of range

I have tried the all the possible solutions mentioned in similar issues posted and installed effmass using all posible methods. However, nothing solved the problem.

You can find my input files attached to this post hhh.zip

lucydot commented 1 year ago

Hi @derLeere can you let us know which version of fhi-aims and effmass you are using? @MatthiasGolomb do you know which version of fhi-aims effmass is compatible with - I'm thinking there may be a fhi-aims update which breaks effmass interface?

derLeere commented 1 year ago

Hi @lucydot I use versions:

FHI-aims: 201231 effmass: 2.3.2.dev2

best regards