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
_______________________________________________________________________________
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 [email protected]
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