[Pw_forum] missing q-point(s)! error in phonon calculation

wangjunjie1981_0 wangjunjie1981_0 at 163.com
Mon Feb 26 14:58:21 CET 2007


 error in q2r.out
   reading dyn.mat. from file
 dis.dynG
 macroscopic fields =  T
   5.93195   0.00000   0.00000
   0.00000   5.93195   0.00000
   0.00000   0.00000   5.43804
  na=             1
   0.91901   0.00000   0.00000
   0.00000   0.91901   0.00000
   0.00000   0.00000   1.00306
  na=             2
   0.89691   0.00000   0.00000
   0.00000   0.89691   0.00000
   0.00000   0.00000   0.41895
  na=             3
   0.89691   0.00000   0.00000
   0.00000   0.89691   0.00000
   0.00000   0.00000   0.41895
  na=             4
  -2.71321   0.00000   0.00000
   0.00000  -2.71321   0.00000
   0.00000   0.00000  -1.84182
  nqs=             1
 q=   0.00000000  0.00000000  0.00000000
  reading dyn.mat. from file
 dis.dyn_2
  nqs=             6
 q=   0.25000000  0.14433760  0.00000000
 q=   0.25000000 -0.14433760  0.00000000
 q=  -0.25000003  0.14433755  0.00000000
 q=   0.00000003 -0.28867515  0.00000000
 q=  -0.25000003 -0.14433755  0.00000000
 q=   0.00000003  0.28867515  0.00000000
  reading dyn.mat. from file
 dis.dyn_3
  nqs=             3
 q=   0.50000000  0.28867510  0.00000000
 q=   0.50000000 -0.28867510  0.00000000
 q=  -0.00000003 -0.57735025  0.00000000
  reading dyn.mat. from file
 dis.dyn_4
  nqs=             6
 q=   0.25000000  0.43301270  0.00000000
 q=   0.25000000 -0.43301270  0.00000000
 q=  -0.50000000  0.00000000  0.00000000
 q=  -0.25000000 -0.43301270  0.00000000
 q=  -0.25000000  0.43301270  0.00000000
 q=   0.50000000  0.00000000  0.00000000
  reading dyn.mat. from file
 dis.dyn_5
  nqs=             2
 q=   0.00000000  0.00000000  0.23408280
 q=   0.00000000  0.00000000 -0.23408280
  reading dyn.mat. from file
 dis.dyn_6
  nqs=             6
 q=   0.25000000  0.14433760  0.23408280
 q=   0.25000000 -0.14433760 -0.23408280
 q=  -0.25000003  0.14433755  0.23408280
 q=   0.00000003 -0.28867515  0.23408280
 q=  -0.25000003 -0.14433755 -0.23408280
 q=   0.00000003  0.28867515 -0.23408280
  reading dyn.mat. from file
 dis.dyn_7
  nqs=             6
 q=   0.50000000  0.28867510  0.23408280
 q=   0.50000000 -0.28867510 -0.23408280
 q=  -0.49999997  0.28867515  0.23408280
 q=  -0.00000003 -0.57735025  0.23408280
 q=  -0.49999997 -0.28867515 -0.23408280
 q=  -0.00000003  0.57735025 -0.23408280
  reading dyn.mat. from file
 dis.dyn_8
  nqs=            12
 q=   0.25000000  0.43301270  0.23408280
 q=   0.25000000 -0.43301270 -0.23408280
 q=  -0.50000000  0.00000000  0.23408280
 q=   0.25000000 -0.43301270  0.23408280
 q=  -0.50000000  0.00000000 -0.23408280
 q=   0.25000000  0.43301270 -0.23408280
 q=  -0.25000000 -0.43301270 -0.23408280
 q=  -0.25000000  0.43301270  0.23408280
 q=   0.50000000  0.00000000 -0.23408280
 q=  -0.25000000  0.43301270 -0.23408280
 q=   0.50000000  0.00000000  0.23408280
 q=  -0.25000000 -0.43301270  0.23408280
  reading dyn.mat. from file
 dis.dyn_9
  nqs=             1
 q=   0.00000000  0.00000000  0.46816550
  reading dyn.mat. from file
 dis.dyn_10
  nqs=             6
 q=   0.25000000  0.14433760  0.46816550
 q=   0.25000000 -0.14433760 -0.46816550
 q=  -0.25000003  0.14433755  0.46816550
 q=   0.00000003 -0.28867515  0.46816550
 q=  -0.25000003 -0.14433755 -0.46816550
 q=   0.00000003  0.28867515 -0.46816550
  reading dyn.mat. from file
 dis.dyn_11
  nqs=             3
 q=   0.50000000  0.28867510  0.46816550
 q=   0.50000000 -0.28867510 -0.46816550
 q=  -0.00000003 -0.57735025  0.46816550
  reading dyn.mat. from file
 dis.dyn_12
  nqs=             6
 q=   0.25000000  0.43301270  0.46816550
 q=   0.25000000 -0.43301270 -0.46816550
 q=  -0.50000000  0.00000000  0.46816550
 q=  -0.25000000 -0.43301270 -0.46816550
 q=  -0.25000000  0.43301270  0.46816550
 q=   0.50000000  0.00000000 -0.46816550
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from init : error #         1
      missing q-point(s)!
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...
I don't know the reason why this error happens .
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20070226/5d44757d/attachment.html>


More information about the users mailing list