[Pw_forum] ack question

wang yanchao wyanchao at gmail.com
Thu Jun 28 14:37:59 CEST 2007


Dear users,
  When I caculate the body center orthorhombic phonon spectrum,
I met a question,which I use pwtools/kpoint.x to generate 5 qpoints(nr is 2
3 2)then run ph.x, all  *.dyn  is  OK!  but when I run q2r.x,the error is "q
not allowed",I think program is due to primtive and convetional cell is not
the same! So I use run scf kpoint set 2 3 2 then there 10 kpoints,then I use
this to do phonon ! *.dyn is also OK! but run q2r.x,the error is the same as
before! Now I do not know how to do next ! if someone know Please tell me
how to deal with it ! thank you in advance!!!!
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