[Pw_forum] frc_blk question

Paolo Giannozzi giannozz at nest.sns.it
Wed Jun 14 17:54:11 CEST 2006

On Wednesday 14 June 2006 17:47, wlyim at puccini.che.pitt.edu wrote:

> I re-define my question: what's the main reason for violating the
> hermitian conditions?

insufficient convergence of either the unperturbed (scf) or the
linear-response (phonon) calculation, I guess

Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy

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