[Pw_forum] for q2r.x errors

[ma Yanming]

Dear All,

When I tried to calculate the force constant in Real space using q2r.x, I 
met the following error message:

reading dyn.mat. from file Case_3.dyn                       
 nqs=            2
 q=   0.00000000  0.00000000  0.82109896
 q=   0.00000000  0.00000000 -0.82109896
   1   1   2
  
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from init : error #         1
nc already filled
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...

I know if one chooses the  wrong q points set to calculate the force 
constant, then PWSCF will find the duplications.The error message will 
occur as above. But I am confident that mine is not this case.

My question is If my input atomic positions are wrong,will this error 
message occur?
I still doubt about the input atomic coordinate for C-based Orthorhombic 
unit cell as my previous email. But for that email, nobody reply me. 
Does anyone have the successful experiences in calculating the phonon in 
C_based orthorhombic unit cell? 

Any Comment?

Thanks in advance.

Yanming Ma PhD
Steacie Institute for Molecular Sciences,
National Research Councils of Canada.
100 Sussex
K1A 0R6

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