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I have been having some problems using electron densities from FHI-aims with the full-density-based model. The problem shows up in the simulated images as severe noise and artifacts in the mid to far …
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**Describe the feature**
It would be great to allow reading in fhi-aims hamiltonians. In this way we could have an all-electron Hamiltonian access point.
@ialcon here your help could be really v…
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In your `example_02`, you grab an `FHI-AIMS` generated set of data:
https://github.com/tbmalt/tbmalt/blob/25b5b1aea694c185700fb7ed4d11043fbc586d15/examples/example_01/example_02_setup.py#L79-L85
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As first brought up in https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/issues/1576, the orbital information of the atomic species is reported twice, once under https://nomad-lab.eu/prod/v1/staging/…
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Dear developers. It would be very nice to make this code compatible with FHI-AIMS (or other codes through ASE). Many thanks, Aron
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The FHI-AIMS code offers to output the grid data either as CUBE or as XSF files. However, the structure of data in those XSF files is somewhat different from what one gets from VASP by applying the `v…
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I am trying to get FHI-aims build with autoGR. Unfortunately, there is also a module in FHI-aims named `numerical_utilities`, so during the linking the compilers complain about "multiple definition".
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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]…
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I checked [MDAnalysis User Guide - Stable Index](https://userguide.mdanalysis.org/stable/index.html) and found several links that are either broken, lead to 404 errors, or are inaccessible. Below is a…
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### Problem:
if in _FHI-aims_ **control.in** one is having:
```
output cube hartree_potential
```
the cube starting vector is not (0,0,0):
e.g.:
```
CUBE FILE written by FHI-AIMS
*********…