SYSTEM = In2O3-relaxation ISTART = 0 ICHARG = 1 ISPIN = 1 GGA = PE # Electronic Relaxation ENCUT = 500 LREAL = Auto ISMEAR = 0 SIGMA = 0.05 EDIFF = 1E-3 NELM = 50 NELMIN = 5 # Ionic Relaxation IBRION = 2 POTIM = 0.150 EDIFFG = -0.03 NSW = 50 # Dipole LDIPOL = T IDIPOL = 3 # Verbosity NWRITE = 0 LWAVE = F LCHARG = F # Parallelization for MareNostrum KPAR = 5 NPAR = 16 NSIM = 20 NBANDS = 960