[QE-users] [Re] Phonon calculation

[Yang Liu]

You can check the tutorial example for phonon calculation. After running ph.x, there are further steps to obtain phonon dispersion or vibration information.

Regares
________________________________
Od: Timon Mo?ko
Odoslan?: utorok 24. m?ja 2022 7:27
Komu: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Predmet: Phonon calculation
 
Hello,
I am not sure wheter this is the right place to ask such a question, but I have found it as the official adress , so here I am.
I am doing phonon calculations for TaSi2N4 monolayer structure (ph.x input supplemented) and end up with empty file for dynamic matrix.
I run the ph.x by this command on qe 7.0 :
 
source /opt/intel/oneapi/setvars.sh
  EXEC=/home/gmitra/CODES/espresso/versions/qe-7.0/bin
mpiexec -np 32 $EXEC/ph.x -i ph.in  > ph.out &
 
 
I have red about problems with running with images, but as you can see, there are no images incorporated in my script.
At the end of the job I have dynmat_...xml  files in my output folder, but I end up with plain .dyn file in the folder where the script is run.
This is the first time I am doing phonon calculations on my own (undergraduate studnet) so I am really sorry if  I am asking something trivial.
I haven?t met with this problem while doing tutorial examples.
 
Thanks for your help and wish a nice day!
Timon Mo?ko
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