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.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 > _______________________________________________________________________________ The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________________________________________ The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
