[Pw_forum] Can I get dVscf without scf-consistent procedure in the el-ph calculation?

Yingli Niu niuyingli at gmail.com
Thu Sep 7 11:44:04 CEST 2006

Dear Paolo,
Thank you!
I have only to rerun the script!

Best regards!
Yingli Niu

On 9/7/06, Paolo Giannozzi <giannozz at nest.sns.it> wrote:
> On Thursday 07 September 2006 09:22, Yingli Niu wrote:
> >   I know I should rerun the whole script [..]
> >   Can I make use of file case.wfc case.dwf or charge density file to
> > get aldv file (deltaVscf) without recalculate in the self-consistent
> > cycles?
> I am afraid you cannot: what is left on disk is the linear response
> (*.dwf files) from which the Delta V_scf could be in principle
> reconstructed; however only one mode (irrep) at the time is
> written to disk and overwritten by the following mode. Writing
> all Delta\psi for all modes would require a large disk space.
> The columns of the dynamical matrix are calculated and saved
> to file in order to allow restarting from an interrupted calculation,
> but this is not sufficient to recalculate Delta V_scf
> Paolo
> --
> Paolo Giannozzi             Phone:   +39/050-509876
> DEMOCRITOS and SNS          Fax:     +39/050-563513
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