Pd-100 Startparameter for this run NPAR = 8 NWRITE = 2 ISTART = 0 ISPIN = 2 MAGMOM = 8*1 32*1 4*0 16*0 Electronic Relaxation ENCUT = 400.0 EDIFF = 0.1E-05 LREAL = AUTO NELM = 71 LDIPOL = .TRUE. IDIPOL = 3 Nudge elastic band: LSCALAPACK = .FALSE. # Otherwise VASP will crash LTANGENTOLD = .FALSE. # False= Use new central difference tangent method LCLIMB = .TRUE. # use CI-NEB algorithm IMAGES = 4 # number of images SPRING = -5 # [eV/Ų] default: -5 (negative: nudging) Ionic relaxation EDIFFG = 0.1E-03 IBRION = 1 SMASS = 2 IWAVPR = 11 NSW = 100 POTIM = 0.5 Diffusion LVDW = .TRUE. VDW_RADIUS = 40 VDW_C6 = 2.6263 0 1.75 0.14 VDW_R0 = 1.357 1.357 1.452 1.001 Electronic relaxation 2 (details) IALGO = 38