[Pw_forum] phonon q2r problem

[Ludwig, Stephan]

Hello,

I want to calculate phonon dispersion and phonon DOS for BaFe2As2

I receive the folllowing error message when using the q2r executable:







...

...

q=  -0.30000000  0.49640224  0.12917893
 q=   0.30000000 -0.49640224 -0.12917893
  reading force constants from file BaFe2As2_20K.dyn12
  nqs=            2
 q=   0.60000000 -0.39712179 -0.25835786
 q=  -0.60000000  0.39712179  0.25835786
  reading force constants from file BaFe2As2_20K.dyn13
  nqs=            2
 q=   0.50000000 -0.29784134 -0.21529822
 q=  -0.50000000  0.29784134  0.21529822
  reading force constants from file BaFe2As2_20K.dyn14
-------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code.. Per user-direction, the job has been aborted.
-------------------------------------------------------
--------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status, thus causing
the job to be terminated. The first process to do so was:

  Process name: [[60950,1],0]
  Exit code:    24



My q2r-input-file looks like this:

&input
 fildyn='BaFe2As2_20K.dyn',
 zasr='simple',
 flfrc ='BaFe2As2_20K101010.fc'
/



Can anybody tell me what that means?



Thanks and regards



Stephan Ludwig

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150706/ba9be66e/attachment.html>