SYSTEM = Methane @ Pt #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 ICHAIN = 2 ! Use the dimer method (required for the latest code) IBRION = 3 ! Specify that VASP do MD with a zero time step POTIM = 0 ! Zero time step so that VASP does not move the ions IOPT = 2 ! CG optimization (recommended) NSW = 600 ! Max Number of steps ENCUT = 350 EDIFF = 1e-07 ! SCF energy treshold (eV) EDIFFG =-5E-03 ! Ionic force threshold (eV/Ang) #EDIFFG =-2E-03 ! used in some cases if the TS was hard to locate ADDGRID =.TRUE. #Dimer Method DdR = 5E-3 ! The dimer separation (twice the distance between images) DRotMax = 1 ! Maximum number of rotation steps per translation step DFNMin = 0.01 ! Magnitude of the rotational force below which the dimer is not rotated DFNMax = 1.0 ! Magnitude of the rotational force below which dimer rotation stops; ! if the rotational force is between DFNMin and DFNMax, at least one rotational iteration is done #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