SYSTEM = Methane @ Ptlatinum #Run parameters ISTART = 0 ICHARG = 2 ISYM = 0 ISPIN = 1 ! Not Spin-Polarized LWAVE =.FALSE. LCHARG =.FALSE. PREC = Accurate ALGO = F ISMEAR =-1 SIGMA = 0.1 IBRION = 2 ! geometry optimization CG NSW = 200 EDIFFG =-1e-03 ! eV/Ang ENCUT = 350 EDIFF = 1e-08 ! SCF treshold (energy) NELM = 200 ADDGRID =.TRUE. #Functional GGA = RP ! Use the modified [ X RP + (1-X) PB ] exchange LUSE_VDW =.TRUE. ! Use the vdW correlation AGGAC = 0.0000 ! Don't use the std GGA correlation KPAR = 2 NPAR = 2