[QE-users] Initial density and wfc guesses from a converged calculation with coarser k mesh

Yang Liu rabbitkiller at 163.com
Tue Aug 20 09:04:31 CEST 2024


Dear QE users

For systems hard to converge, is it possible to use the density and wfcs from a converged calculation with coarser k mesh as initial guesses for refined k mesh calculation?

I tried with "startingpot=file, startingwfc=file", but it seemd that QE accepted the density, but refused the wfcs...

Regards & Thanks

Mr. Yang Liu
Fudan Univ., Shanghai, China



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