SYSTEM = SnS2

########## about parallelation ###########
   LPLANE =.TRUE.
   NPAR = 4
   NSIM = 4
##########################################

############### about I/O ################
   ISTART =      0    job   : 0-new  1-cont  2-samecut
#  ICHARG =      1    charge: 1-file 2-atom 10+ const
##########################################

########### about switch control ##########
   LWAVE = F                 whether write WAVECAR
   LCHARG = T                whether write CHGCAR and CHG
#  LVTOT = T                 whether write LOCPOT
   LCORR = T
   LREAL = A                 projection done in reciprocal space
   LASPH = T                 whether include non-spherical contributions
#  LMIXTAU = F               whether kinetic energy density through mixer
   LORBIT = 11               DOSCAR and lm decomposed PROCAR file
#  LBERRY = F                whether evaluate the Berry phase expression
#  LNONCOLLINEAR = T         whether perform non-colli-mag calculation
#  LSORBIT = F               whether perform soc calculation
#  LORBMOM = T               Whether write orbital magnetic moment
#  LDAU = T                  whether perform LDA+U calculation
#  LDAUTYPE = 2              :2-default,only(U-J)is meaningfull
#  LDAUL =   -1 -1 2          :-1=no on-site terms added;  1=p;  2=d 3=f
#  LDAUU =  0 0 3 
#  LDAUJ = 0 0 0 
#  LDAUPRINT = 0             :0=silent; 1=write occupancy matrix to OUTCAR;  2=idem 1.,plus potential matrix dumped to stdout
#  LHFCALC = F               whether perform HSE calculation
#  LOPTICS = F               whether calculates dielectric matrix
###########################################

############# about ionic relax ############
   ISIF = 2
   IBRION = -1               :-1-no update 0-MD 1-quasi-New 2-CG
#  NSW = 200                 :ionic step number
#  EDIFFG = -0.01            :break condition for ionic relaxation loop
#  PSTRESS = 50              :about external presssure
#  IDIPOL = 3                :slab calculation corrections
#  POTIM = 0.5               :dynamics-timestep relax-with default is OK
#  NBLOCK = 1                :with default is OK
#  KBLOCK = NSW              :with default is OK
#  TEBEG = 270               :start temperature for dynamics
#  TEEND = 270               :end temperature for dynamics
#  SMASS = -3                :ensemble for dynamics
###########################################

########### about electron scf ############
#  VCA =  0.75 0.25 1.00 1.00 1.00
#  NELECT = 226.5
   ENCUT = 400 eV
   GGA = PE
#  METAGGA = MBJ
   VOSKOWN = 1
   EDIFF = 1E-6              :break condition for electron scf loop
   NELMIN = 4                :min electron step
   NELM =  160               :max electron step
#  NELMDL = -6               :with default is often OK
#  GGA_COMPAT = F            
##############################################

############### about magnetic ###############
#  ISPIN = 2                 :1-without or 2-with spin polarized
#  MAGMOM =   16*0  4*3  :magnetic moment for per atom
#  SAXIS = 0 0 1             :quantisation axis for soc caiculation
#############################################

############### about mixer ###############
#  IMIX = 1
   AMIX = 0.1                 fast converge for slab,molecules,clusters
   BMIX = 0.0001
   AMIX_MAG = 0.4
   BMIX_MAG = 0.0001
   MAXMIX = 80
   LMAXMIX = 4                d-elements-4 f-elements-6
   IVDW = 11
###########################################

############### other important parameter ###############
   ALGO = N
   PREC = Accurate
#  ISYM = 2
   ISMEAR = 0                 :-5-tet -1-fermi 0-gauss
   SIGMA  = 0.05              :boadening in eV
#  NBANDS = 240               :with default is often OK
#  NEDOS = 2700
########################################################

##################k-mesh################# with default is often OK
#  NGX = 16
#  NGY = 16
#  NGZ = 16
#  NGXF = 32
#  NGYF = 32
#  NGZF = 32
########################################
