UNITS NATURAL

fcc: FCCUBIC SPECIES=1-5184 SWITCH={CUBIC D_0=1.2 D_MAX=1.5} ALPHA=27  

DUMPMULTICOLVAR DATA=fcc ORIGIN=1 FILE=atoms.xyz PRECISION=4
dens: MULTICOLVARDENS DATA=fcc ORIGIN=1 DIR=xyz NBINS=14,14,28 BANDWIDTH=1.0,1.0,1.0 
 
DUMPCUBE GRID=dens FILE=dens.cube FMT=%8.4f
FIND_CONTOUR GRID=dens CONTOUR=0.42 FILE=surface.xyz PRECISION=4
