SYSTEM = Pt(211) equilibration 500 K #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 SMASS =-3 ! microcanonical ensamble IBRION = 0 ! AIMD POTIM = 1.0 ! time step [ fs ] NSW = 1000 ENCUT = 350 EDIFF = 3e-05 ! SCF treshold [ eV ] #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