[Pw_forum] ask question

wang yanchao wyanchao at gmail.com
Tue Jan 2 06:58:23 CET 2007


dear users:
    When I caculate the phonon of the k-point(not gamma),according to linear
response theory, it should be apply perturbations. But I donot  know how to
added it and where it to be added?
 I have read the code which to caculate scf ,nscf and phonon, I think
perturbations should be added in nscf,because in code of scf(nscf) there is
a subroutine "move ion",but in nscf ,the "switch" is "-1". but the condition
to call subroutine of "move ion" is  that the value of "iswitch" is bigger
"0".Now I am confused. If someone know it ,please tell me .thank you in
advance.
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