SYSTEM = Hg NWRITE = 2 IALGO = 48 ! uncomment this line to get timings NELM = 13 ENMAX = 140 eV ; IALGO = -1 ; NELMIN = 3 ; NELMDL = 7 NGX=30 ; NGY=30 ; NGZ=30 ; NGXF=48 ; NGYF=48 ; NGZF=48 NBANDS=316 NSIM =4 LREAL = .TRUE. real space projections BMIX = 2.5 mixing parameter ISYM = 0 switch of symmetry EDIFF = 1E-4 LWAVE=.FALSE. LCHARG=.FALSE. Ionic Relaxation NSW = 0 number of steps for IOM NBLOCK = 1 ; KBLOCK = 5 SMASS = 0.5 Nose mass-parameter (am) POTIM = 5.00 time-step for ion-motion TEBEG = 423 temperature PC-function APACO = 10.0 distance for P.C. Mass of Ions in am POMASS = 200.59000 ZVAL = 12.00 DOS related values: ISMEAR = 1 ; SIGMA = 0.1 EMIN = -15 ; EMAX = 0 SGI Origin optimized values: LPLANE = .TRUE. NPAR = 4