gen_incar.py

This script generates a template for an INCAR file of any of the calculation types presented in this Wiki. Each keyword is explained by a brief command, further, different options are commented in/out if they are useful as well. The following options are available (simply add the command line argument when invoking the script):

• -single_point A simple energy+gradient calculation for a given structure (see here for details)
• -geoopt A geometry optimization to find the next local minimum (see here for details)
• -aimd An ab-initio molecular dynamics (AIMD) calculation (see here for details)
• -freq A normal mode frequency calculation (see here for details)
• -solvation A single point calculation with implicit solvation (see here for details)
• -dos A density of states calculation (orbital-resolved) (see here for details)
• -band An electronic band structure calculation (see here for details)
• -bader A Bader partial charge calculation (see here for details)
• -cls_is An initial state core level shift calculation (see here for details)
• -cls_fs A final state core level shift calculation (see here for details)
• -stm A simulation of a STM image (production of data) (see here for details)
• -neb A nudged elastic band (NEB) calculation with the VTST addon (see here for details)
• -ts_opt A transition state (TS) optimization with the VTST addon (see here for details)
• -steered A steered (ab-initio) molecular dynamics simulation (see here for details)
• -mlff_train A on-the-fly ML-FF training calculation (see here for details)
• -mlff_select A reselection of ML-FF local reference configurations (see here for details)
• -mlff_refit A refit of a ML-FF to obtain its fast version (see here for details)
• -mlff_md A ML-FF molecular dynamics simulation (see here for details)