Executing pw.x in PWSCF for quantum espresso

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SUMMARY

The forum discussion centers on executing the PW.X code from QUANTUM ESPRESSO version 4.1.2. Users report issues with generating output files, specifically receiving empty output files despite correctly specifying the output directory and pseudopotential directory in the input file. The problem persists even when the input file contains the correct UPF files, indicating a potential misconfiguration or execution error in the command line.

PREREQUISITES
  • Familiarity with QUANTUM ESPRESSO 4.1.2
  • Understanding of input and output file redirection in Unix/Linux
  • Knowledge of pseudopotential files (UPF) used in quantum simulations
  • Basic command line skills for executing scripts
NEXT STEPS
  • Investigate the correct syntax for input file redirection in QUANTUM ESPRESSO
  • Learn about troubleshooting empty output files in PW.X executions
  • Explore the configuration of outdir and pseudo_dir in QUANTUM ESPRESSO
  • Review the documentation for QUANTUM ESPRESSO regarding input file requirements
USEFUL FOR

This discussion is beneficial for researchers and computational scientists using QUANTUM ESPRESSO, particularly those working with the PW.X module and encountering issues with output file generation.

Physicslad78
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I am trying to run some calculations on QUANTUM ESPRESSO USING PW.X code. Iam redirecting the input and output files such that:

$ /espresso-4.1.2/bin/pw.x <si.scf.in> si.scf.out

but what i get is an empty output file in same directory as input file..although in input file I specified the outdir and pseudo_dir correctly and the input file contains the correct UPF files.

what is going wrong?

regards
 
Physics news on Phys.org
I am facing the same problems. How did you solute this problem finally?

Thanks.
 

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