[Pw_forum] ack question

[Stefano Baroni]

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thanks - SB

On Jun 28, 2007, at 2:37 PM, wang yanchao wrote:

> 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!!!!

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

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