Ni-100 Startparameter for this run #NPAR = 16 #NSIM = 2 LWAVE = F LCHARG = F NWRITE = 2 ISTART = 0 ISPIN = 2 MAGMOM = 8*1 32*1 4*0 16*0 Electronic Relaxation ENCUT = 400.0 EDIFF = 0.1E-06 LREAL = AUTO NELM = 1000 NELMIN = 6 LDIPOL = .TRUE. IDIPOL = 3 Ionic relaxation EDIFFG = 0.5E-03 IBRION = 5 NSW = 500 POTIM = 0.02 NFREE = 1 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