On 6/17/25 13:04, Shubham Patel wrote:
Thank you for your response. Could you please tell me where I can find those *.dat files?
they are produced by QE, e.g.: "outdir"/"prefix".save/wfcN.dat, with N a
number ranging from 1 to the number of k-points
DO I have to use this python script to generate the .dat files?
no, the python script reads those files
Paolo
I would also like to know about the Wannier UNK files and Wannier function
access from someone.
Thanks again,
Shubham
----- Original Message -----
From: "Davide Ceresoli" <davide.ceres...@cnr.it>
To: "users" <users@lists.quantum-espresso.org>
Sent: Tuesday, June 17, 2025 11:19:57 AM
Subject: Re: [QE-users] Bloch (Kohn-Sham) orbitals in QE calculations
Dear Shubham,
rather than using the *.wfcNN file (which are split among MPI processes),
here you can find an example on how to read and play with the wfcNNN*.dat files:
https://github.com/marcobn/PAOFLOW/blob/master/src/defs/do_atwfc_proj.py
function: read_QE_wfc
I have no experience with the Wannier UNK_* files.
HTH.
Best,
D.
On 6/16/25 12:41, Shubham Patel wrote:
Dear community and developers,
I would like to know that where are the Bloch states/orbitals/wavefunctions in
QE-DFT calculations are stored? Are those stored in *.wfc files? These are the
binary files and can't access them. If those Bloch orbitals are stored in wfc
files, could someone tell how to access those states? I want to create Wannier
orbitals using Bloch states. Can somebody also tell where I can access the
Wannier orbitals in Wannier90 calculations so that I don't have to calculate
them using Bloch states myself. I know that the unitary matrices from which the
Wannier orbitals are calculated are stored in the 'UNK_*' files, but those are
also binary files and therefore I can't directly use them for my purpose.
It would be really helpful if someone can tell how or from which file I can
access the Bloch orbitals or Wannier orbitals. Thank you very much in advance.
Sincerely,
Shubham
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warfare.
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and indiscriminate
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