Merging two or more ML_AB files

[ivan.kondov@kit.edu]

I would like to merge two or more ML_AB files coming from training runs of different systems with the same two elements. I strictly followed the approach suggested here [1] using ML_MODE = select. I performed all described manupulations on the two original ML_AB files and concatenated them into one file. After running with ML_MODE = select only the configurations of the first original ML_AB file have been processed and the ones from the second original ML_AB files were skipped. The newly produced ML_ABN file includes only the configrations from the first original file.

Maybe I have overseen some detail not mentioned in the wiki?

[1] https://www.vasp.at/wiki/index.php/ML_A ... L_AB_files

[marie-therese.huebsch]

Mh, in principle, you are following the correct instructions. Could you please share a minimal reproducible example in accordance with the forum guidelines?

[ivan.kondov@kit.edu]

Thank you for your prompt answer! Attached a minimal working example. I omitted only the POTCAR files for license reasons.