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There is a big issue related to work with never versions of Quantum Espresso.
As of version 6.4., QE does not support old file format any more (former -D_OLDXML option), so, right now, we are forced …
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**Describe the bug**
Same as the title.
**To Reproduce**
Trying to do a band unfolding process with the attached inputs. Of course, a scf calculation is done first.
[inputs.zip](https://github.c…
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Hi,
I am using VASP for my calculations. I did step1,step2, and step3 but when I typed bandup where I need to unfold the bands, it does not create an energy.info automatically. What could be the reas…
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Dear all,
I've been testing an example in "tests/L21_Cu3Au"
I encountered an error when I type "upho_weights band.conf"
---------------------------------------
elif primitive_matrix is not…
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Go over:
https://github.com/fortran-lang/stdlib/wiki/List-of-popular-open-source-Fortran-projects
and add the rest of the packages.
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upho-0.6.1-py3.7.egg/upho/api_unfolding.py", line 52, in __init__
NameError: name 'primitive_matrix' is not defined
when I run `upho_weights band.conf`, it return an NameError;
```
elif primit…
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Hi,
I am struggling to understand how to use the new response function for OSCAR with the response class in OMpy.
`response= om.Response(path="../ompy/OCL_response_functions/oscar2020/response_…
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Dear all:
I have three things (I believe) worth addressing in the future.
I believe that all of them are not difficult to implement.
(1) Currently, many functionalities, for instance the plotti…
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Hey Shankar,
I need to compute some BZ integrals with band-index sums, and it's more convenient to work in the extended zone scheme.
I was wondering if there's a way to dump the mapping b/w (kpt-i…
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Khan, Boris - see a frame from the video game "Super Contra" and some blobs, looking like Tetris, rendered by the work-in-progress C++ implementation inspired by CogAlgo comparison methods.
Howeve…