SUMMARY
The forum discussion addresses an error encountered while using BURAI for quantum espresso calculations, specifically the "ATOMIC_POSITION nonexistent" error. The user provided a scf .in file and a crash file, indicating they used a CIF file of LaFeO3 from the Materials Project. Key insights reveal that the error may stem from missing "/" delimiters between sections in the input file and that each atom's designation must be limited to three characters, as the input file contained four characters for one atom.
PREREQUISITES
- Familiarity with BURAI software for quantum espresso calculations
- Understanding of CIF file formats and their application in materials science
- Knowledge of input file syntax for quantum espresso
- Experience with error troubleshooting in computational chemistry software
NEXT STEPS
- Review BURAI documentation for proper input file formatting
- Learn about CIF file structures and their implications in quantum calculations
- Investigate common error messages in quantum espresso and their resolutions
- Explore best practices for naming conventions in quantum espresso input files
USEFUL FOR
This discussion is beneficial for computational chemists, materials scientists, and researchers using BURAI or quantum espresso for simulations, particularly those troubleshooting input file errors.