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band-unfolding / bandup

BandUP: Band Unfolding code for Plane-wave based calculations
http://www.ifm.liu.se/theomod/compphys/band-unfolding
GNU General Public License v3.0
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Regarding use of bandup with quantum espresso #13

Closed vinpandey-hub closed 3 years ago

vinpandey-hub commented 4 years ago

Hi, I am trying to unfold the band structure of a defect Nb0.8CoSb on its primitive fcc structure NbCoSb. I am facing few problems while unfolding as follows

  1. it is not detecting the symmtery properly as NbCOSb has space group (F-43m) and it is detecting(F-m3m).
  2. I am getting the error "Failed to determine GUR" while using flag unfold

Can you help me out? thanks

stepan-tsirkin commented 4 years ago

Dear @vinpandey-hub ,

Is the problem appearing only with quantum espresso? can you try another ab-initio code? Just to know if it is a code-specific problem, or of a particular structure.

could you share you input files (or a minimal example that reproduces the same problem). I will try to investigate the problem.

Regards, Stepan.

vinpandey-hub commented 4 years ago

Dear stepan-tsirkin, Thanks for your reply I dont have access to any other ab-intio code. But I have checked the symmetries by quantum espresso and phonopy, both predicts correct symmetry. Since it is not supporting any data file. I am putting it here primitive unit cell NbCoSb ! primitive cell vectors (fcc structure) 11.14371940
-0.506488876 -0.000000000 0.506488876 0.000000000 0.506488876 0.506488876 -0.506488876 0.506488876 -0.000000000

supercell Nb0.8CoSb ! primitive supercell vectors (tetragonal structure) 13.8253363093d0 0.408248290464d0 -0.816496580928d0 0.408248290464d0 -0.408248290464d0 0.816496580928d0 0.408248290464d0 -0.816496580928d0 -0.408248290464d0 -0.408248290464d0

stepan-tsirkin commented 4 years ago

Dear @vinpandey-hub , you may share your input files (incl pseudopotentials) via external link to dropbox/googledrive or similar. Please include a bash script that executes the whole workflow that you are doing, and specify the version of quantum espresso that you are using. Then I will investigate the problem.

The difference between F-43 and F-m3m is the inversion symmetry. The group depends not only on lattice vectors, but also on coordinates of the atoms.

stepan-tsirkin commented 4 years ago

Also, I will feel more comfortable and more motivated to assist, if I know your real name and institution that you represent. Please, introduce yourself and/or complete your profile, if possible, unless you work for a secret service )).

vinpandey-hub commented 4 years ago

Dear sir, Thanks for your reply. Please find the attached drive link below. I am using a very old quantum espresso (5.0.3) as it is given in tutorial of bandup package.

https://drive.google.com/drive/folders/1_twaW4S2PAh8SjUxKeR9KXz_VDtAkB2t?usp=sharing

stepan-tsirkin commented 4 years ago

Dear Vineet ( @vinpandey-hub )

In order to restore support of fresh versions of QuantumEspresso and other codes, I am working on the purely pythonic version of bandUP - bandupy. it uses the functions to read and process bandstructures from the IrRep code. Please installit via 'pip install bandupy' and then run the script from the following example (after adjusting the pw.x command to you system of course): https://www.dropbox.com/sh/od5dag48lowhjuc/AAAXY39b1TJuDmcOnH0Bej4pa?dl=0 It should work with the new versions of QE (I used v6.4.1), and probably will not work with the old ones.

Please try it and report problems, if they arise.

Regards, Stepan.

stepan-tsirkin commented 3 years ago

The pythonic version is now called banduppy and the repository is here : https://github.com/band-unfolding/banduppy