VTST alcesp and alchardness using actual NH3 minimum/saddle source data.
module load ase/3.29.0 vtstscripts/1040; bash read.sh; bash plot.sh. Optional bash run.sh; bash read.sh work-new analysis-new; bash plot.sh analysis-new.
alcesp selects the LAST OUTCAR electrostatic core-potential block. Source is an ICHAIN1 displacement scan: that block is the final N-z+0.015A geometry, not the undisplaced equilibrium reference. Final geometry coordinates are captured in core-potentials.csv.
alchardness uses the baseline POSCAR reference geometry and computes off-diagonal 1/r, diagonal zero, units inverse Angstrom; it is not a DFT electronic hardness matrix and contains no e^2 coefficient or response derivatives.
