SYSTEM= CO on Ni111 - frequencies

 general:
   ENMAX  = 400
   ISMEAR =    2  ; SIGMA = 0.2
   ALGO   = Fast
   EDIFF  = 1E-6
   MAXMIX = 60  # reuse the mixer between ionic steps, saves time

 dynamic:
   NSW=100
   IBRION = 5
   NFREE  = 2