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

Paolo Giannozzi giannozz at nest.sns.it
Thu Sep 7 09:54:59 CEST 2006

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 Giannozzi             Phone:   +39/050-509876
DEMOCRITOS and SNS          Fax:     +39/050-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy

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