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
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