Dear Andrei,
  You said in your SIESTA-tuto that the frozen phonon calculations usually
proceed after CG relaxation. Is that means we should
first set "MD.TypeOfRun CG" to relax and then change it to "MD.TypeOfRun FC"
with "UseSaveData T" and "MD. UseSaveXV T"
to calculate the force constants? Thank you very much!

Best wishes,


2009/6/4 <>

> > Hello,
> > Thanks for your article. It is very informative but could you give some
> > additional information on how to choose the k-point mesh?
> yes; I updated the text a bit (also on coninuing a calculation)
> >
> Best regards
> Andrei

PhD. student of IAMP,  Sichuan University, China

Reply via email to