[QE-users] Bloch (Kohn-Sham) orbitals in QE calculations

[Shubham Patel]

Dear Davide,

Thank you for your response. Could you please tell me where I can find those *.dat files? DO I have to use this python script to generate the .dat files?

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.ceresoli at cnr.it>
To: "users" <users at 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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