geomopt                # Request geometry optimization
MLmodelType=KREG       # of the KREG type
MLmodelIn=energies.unf # in energies.unf file
XYZfile='
2

H             0.0000000000000           0.0000000000000           0.0000000000000
H             0.0000000000000           0.0000000000000           0.8000000000000
'
optXYZ=eq_KREG.xyz     # optimized geometry output