[QE-users] [wfc*.dat files after scf calculations]

[Paolo Giannozzi]

On 12/19/2025 7:16 AM, 박기명 wrote:

> When are the wfc*.dat files produced in an SCF calculation used?
> NSCF reads charge-density.dat, and post-processing tools (e.g., bands.x, 
> projwfc.x ... ) read the ~.xml.
> In what situations are wfc*.dat strictly necessary?

Several post-processing tools read the wavefunction files as well. It 
depends upon what you want to compute or plot. All linear-response codes 
read the wavefunctions.

Paolo

> Or am I misunderstanding something?
> 
> Best regards,
> GiMyung Park
> Yonsei University
> 
> 
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216