[QE-users] Error during fqha.x calculation

Suraj P surajp at iitkgp.ac.in
Sun Mar 9 07:10:26 CET 2025


Dear QE users,
I am performing a Gibbs free energy calculation for a heterogeneous catalysis reaction system. Im getting a badfile descriptor message in the final step which is fqha.x for calculating Fvib (T). Im herewith attaching my fqha.x input file along with the .dos file that is obtained from matdyn.x calculation. Kindly help me to troubleshoot this problem.

DOS file from matdyn.x: https://drive.google.com/file/d/1t1GVraOOHyGaWS0g1HFKqi-T5D65nKpk/view?usp=drive_link
fqha input file: https://drive.google.com/file/d/1k_NTM0HbuGz0p7TIYenAmQ1E3uSh-_48/view?usp=sharing
fqha output file: https://drive.google.com/file/d/1bpixUire2SxkS6DdZG0PUVy8NsC9RTy9/view?usp=drive_link
Bash script: https://drive.google.com/file/d/1uR3imgvfQkHW4uZsN9VUC7ltAYI-7PFI/view?usp=drive_link


Thanking you
Suraj 
Research student
IIT, India


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