&FORCE_EVAL METHOD Quickstep &DFT UKS #MULTIPLICITY 1 BASIS_SET_FILE_NAME ./GTH_BASIS_SETS_5-12-10 POTENTIAL_FILE_NAME ./GTH_POTENTIALS_5-12-10 WFN_RESTART_FILE_NAME x.wfn &MGRID CUTOFF 300 NGRIDS 5 &END MGRID &QS WF_INTERPOLATION ASPC # WF_INTERPOLATION PS EXTRAPOLATION_ORDER 3 &END QS &SCF EPS_SCF 1.E-6 SCF_GUESS RESTART MAX_SCF 500 &OT T PRECONDITIONER FULL_SINGLE_INVERSE #MINIMIZER CG MINIMIZER DIIS LINESEARCH 3PNT &END OT &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &PRINT &END PRINT &END DFT &SUBSYS &CELL ABC 25.0 25.0 25.0 &END CELL ########################################### # CHANGE COORDINATES HERE ########################################### &COORD C 0.0000 0.0000 0.0000 H 0.6312 0.6312 0.6312 H -0.6312 -0.6312 0.6312 H -0.6312 0.6312 -0.6312 H 0.6312 -0.6312 -0.6312 &END COORD ########################################## &KIND C BASIS_SET TZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q4 &END KIND &KIND H BASIS_SET TZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q1 &END KIND &KIND O BASIS_SET TZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q6 &END KIND &KIND N BASIS_SET TZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q5 &END KIND &END SUBSYS &END FORCE_EVAL &GLOBAL ######################################### # CHANGE PROJECT NAME HERE ########################################## PROJECT ch4 ########################################## RUN_TYPE GEO_OPT # RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL &MOTION &GEO_OPT MAX_ITER 500 MAX_FORCE 0.0009725 OPTIMIZER BFGS &END GEO_OPT &END MOTION