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

[Paolo Giannozzi]

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.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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216