[Pw_forum] -D__NEW_PUNCH optiion

Konstantin Kudin konstantin_kudin at yahoo.com
Wed Mar 31 18:36:32 CEST 2004

 Dear Sergei

 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,
>  Sergey
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

Do you Yahoo!?
Yahoo! Finance Tax Center - File online. File on time.

More information about the users mailing list