[Thermo_pw-forum] Phonon calculation thermo_pw not reading xml file crashes

Alqunais, Sajjad Ahmad H Sajjad.Alqunais at rockets.utoledo.edu
Tue Mar 21 05:06:33 CET 2023


Hello, 

I have been trying to run PH calculations using thermo_pw but the code crashes after the scf calculation. I have tried everything but nothing worked. I think I have identified the problem though. It seems that the code tries to read the pw input file instead of the xml file which makes it crash because it is reading the pw scf file. In the examples it reads the xml file:

Writing output data file /home/espresso/QE66_2/tempdir//g1/silicon.save/

     %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Computing geometry     1
     %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


     Reading xml data from directory:

     /home/espresso/QE66_2/tempdir//g1/silicon.save/



but in my case the following happens:

     Writing all to output data dir .//g1/Cu3N.save/

     %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Computing geometry     1
     %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     Reading input from Cu3N.scf_ph.in

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine  read_namelists (2):
      could not find namelist &inputph
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
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