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Hi Banduppy developer,
I am trying to unfold the band structure where SC is orthorhombic (OUC) and PC is a hexagonal cell, but this is not working. Can I do this unfolding? It would be a great help i…
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Hi, I'm now trying to unfold energy band of LiNbO3 (2x2x1 supercell), calculated by VASP, but it fail as shown below.
INCAR,KPOINTS files are also attached.
Please help me if you have any ideas.
…
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the link for the band unfolding example is not working anymore. can someone monitoring this fix it please?
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Hi.
Is it possible to unfold the band structure with spinor wavefunction like including spin-orbit coupling in VASP ? I tried this with your code but i got the error "Number of planewaves not consi…
anhph updated
6 years ago
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Dear Sir/Madam,
I would like to inquire about the usage of the PyProcar tool for unfolding band structures in conjunction with the Quantum Espresso code.
Additionally, I am interested in knowing…
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(From Issue #27, @cai-xiaomeng)
Hi!
Does Effmass support supercell band data (band folding) processing?
I already do the band unfolding of supercell by using BandUp program, now how to use E…
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Dear Yuji
I installed the latest version and try to run the following command for the example on file and an example of my own:
upho_weights band.conf
I then proceed to get the following (I hav…
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Hello Dr. Ikeda,
I am doing band unfolding calculation using upho. I am getting an error something like this:
Calculate weights for wavevectors (sec.): 0.0002
Traceback (most recent call…
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How to use for hybrid/metagga band structure unfolding?
(KPOINTS: weighted IBZKPT points + zero-weighted band path k-points)
is it enough to just set the weight of the generated k-points made by …
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The `qepy` submodule should be tested to make sure everything is up-to-date with respect to new QE xml outputs.
In particular it comes to mind:
1. Reading and plotting of projected wave functions …