[Pw_forum] -D__NEW_PUNCH optiion
konstantin_kudin at yahoo.com
Wed Mar 31 18:35:50 CEST 2004
There was a discussion here before on the issue of
saving wavefunction files. If you run non-MD PWSCF (no
CP), then you can just keep the old *.rho file, trash
*.wfc files, and request atomic wavefunctions for
restart. When not reading the old *.wfc files the
extra work are just few Davidson iterations (~<5) at
the very first SCF cycle, which is probably less than
~5% of cpu time for the first energy point. Definitely
a worthwhile tradeoff.
--- Sergei Lisenkov <proffess at yandex.ru> wrote:
> Dear Paolo,
> I want to use this option because for restart I
> need to use the same number of processor I ran
> before. In my case it is sometime impossible. If
> there is another solution - please let me know.
> Best wishes,
> Pw_forum mailing list
> Pw_forum at pwscf.org
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