Comments (2)
stepan-tsirkin
commented on June 23, 2024
Dear @LoutfiLoutfi,
It is true that there are problems with the new versions of QE, since 6.4, I think.
Could you try the new pythonic verison of BandUP https://github.com/band-unfolding/banduppy .
Please install it with pip3 install banduppy and try an example from the repository. In case of problems, please open an issue in that repository.
Regards,
Stepan.
from bandup.
NikaRybin
commented on June 23, 2024
I have tested QE 6.1, 6.2 ... 6.6 and in all cases there were problems running unfolding wiht bandup. Then I have tried banduppy and it works well. @LoutfiLoutfi you can clone banduppy repository from git and then move to the tutorial folder. The example there deals exactly with QE. If you already have done all the calculations then the unfolding would be straightforward.
Cheers,
Nikita
from bandup.
Related Issues (20)
- error in running bandup example2 HOT 1
- pypi package HOT 2
- Postprocessing issue in BandUP V2.9.0 HOT 1
- orbital projection HOT 3
- Error while generating the supercell k-path HOT 3
- Compilation failure due to missing file (spglib) HOT 5
- Error when compiling (./build) HOT 3
- Error while compiling spglib-1.5.2 HOT 1
- UnicodeDecodeError while generating SC k-path HOT 2
- Bandup plot HOT 1
- Carrier effective mass calculation HOT 1
- what version of quantum espresso is compatible with bandup? HOT 3
- Error while executing the ./build command
- Error while executing the ./build command HOT 1
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- not work with Quantum Espresso 6.5 or beyond
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