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 > Piazza dei Cavalieri 7 I-56126 Pisa, Italy > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
