tienmng/electronic_calculations
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to ensure the relax_structure are read, don't use skip-relax: python workflow_with_parallel.py --monitor --skip-optical if rerun structrure relax, delete the final_structure.vasp in relax_volume folder band structure uses line-mode except using HSE06 check_my_calculations.py ./ --structure="relax/structure_stage_3" to check convergence for all folders containing relax/structure_stage_3 folders static_calculation_submit_multiples.py Submit static calculations for multiple "study.." folders, create "static_energy" folders wihtin and submit conda activate vasp; python workflow_distortion_relax.py --input POSCAR --bulk-poscar POSCAR.pure --monitor