VTST stableoptimizers plus separatecorrectedMLpath demonstration on2Si fixedcell.
Preview: bash run.sh (only numericreferenceCSV, no newDFT). Newclassiccase: bash prepare.sh, then followcd/sbatch.
ML requires its specificallycorrected build, see BUILD-NOTES.txt; use the separate optional module vasp/6.6.1-8173m-vtst-mlfix. Existing unmodified modules are preserved.
No VASPsource,binary,POTCAR,fullOUTCAR/XML included. Supply authorized localPAW potentials whenrunningnewDFT.
ELECTRONIC1e-6;freeatomforce.02. Differentoptimizer paths andMPI counts are examples, not a universal speedranking.
