[QE-users] Error during fqha.x calculation

[Paolo Giannozzi]

fqha.x is an extremely simple utility: just look at the code, PHonon/PH/ 
fqha.f90. It should be run interactively at the terminal on one processor.

Paolo

On 09/03/2025 07:10, Suraj P wrote:
> 
> 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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216