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
_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
