SYSTEM = HAp

 Electronic minimisation
   ENCUT  = 400.00 eV  ! energy cut-off for the calculation (optional)
   #ENAUG  = 350.00 eV  ! energy cut-off for the augmentation charges
 Spin
   #ISPIN = 2
#   ISTART = 1
#   ICHARG = 1
#   NELMDL = 10
   NELM = 200
   ISYM = 0
   NELMIN = 4
 MIXING
#   AMIN = 0.02
   #BMIX = 0.0001
#   LMAXMIX = 6
   #IMIX = 1
#   AMIX = 0.01
   #BMIX = 0.0001
#   ADDGRID=.TRUE. 
#   MAXMIX=30   
   #MAGMOM = 1 1 

 Accuracy
   PREC =  Acc
   EDIFF = 1e-6

 Smearing
   ISMEAR = 0 # 
   SIGMA = 0.05
   LREAL = A #Auto
   ALGO = F #Normal #F

 Relaxation and MD
#   ISIF=4
#   TEBEG=300
   NSW = 500
   EDIFFG = -0.01
   IBRION = 3 #2 #2 #0
   POTIM = 0 #1.5
   SMASS = 0
   NFREE = 20
   NELECT = 856
   #LVTOT = True

   NSIM=16

   #EMIN = -3
   #EMAX = 15
   NEDOS = 1000

   #LPARD = .TRUE.
   IBAND = 171 172 173 174 
   KPUSE = 1 
   LSEPB = .TRUE.
   LSEPK = .TRUE.


   #EFIELD =  0.005
   #LDIPOL = .TRUE.
   #IDIPOL= 3
#   LDIPOL = .TRUE.
#   IDIPOL = 3
#   DIPOL = 0.0 0.0 0.57


   LVTOT = .TRUE.
   LVHAR = .TRUE.
   #DEFERMI = 0.6
   #OPALR = 0.3 0.72
   NCORE = 12
   KPAR = 2
   

   LWAVE=.FALSE.
#   LCHARG=.FALSE.
   #IWAVPR=11
#   WEIMIN = 0


   NBANDS = 600
   IMAGES=3
   SPRING=-5
   ICHAIN=0
   LCLIMB=.TRUE.
   IOPT = 1
   MAXMOVE = 0.2
   #TIMESTEP = 0.11
   