#________ General ________
SYSTEM = ZnO_110_4li
ISTART = 1
ICHARG = 1
ISPIN  = 1
#ISYM   =-1
#_________________________

#________ Parallel ________
NCORE = 16
NPAR = 3
NSIM = 16
NBANDS = 384
#_________________________

#________ Electronic Structure ________
PREC   = Accurate
LREAL  = Auto
ISMEAR = 0 
SIGMA  = 0.05
IDIPOL = 1
LDIPOL = .TRUE.
#______________________________________

#________ SC algorithm ________
#LMAXMIX  = 4
#AMIX     = 0.05
#BMIX     = 0.000002
#AMIX_MAG = 0.2
#BMIX_MAG = 0.000002
NELM     = 500
#_____________________________

#________ LDA ________

#LORBIT    = 11
#LDAU      = .TRUE.
#LDAUTYPE  = 2
#LDAUL     = -1  2  2 -1 -1  
#LDAUU     =  0 4.3 5.0 0 0  
#LDAUJ     =  0 0.0 0.0 0 0  
#LASPH     = .TRUE.
#LDAUPRINT = 2
#_____________________

#________ Optimization ________
#POTIM  = 0.4
IBRION = 2
ISIF   = 2
NSW    = 1000
EDIFF  = 1.0E-05
EDIFFG = -0.01 
#______________________________

#________ DOS ________
#LORBIT = 11
#NEDOS = 3000
#EMIN = -8.4
#EMAX = 1.6
#_____________________

#________ Paralellization ________
LPLANE = .TRUE.
LSCALU = .FALSE.
#NSIM   = 1
#NCORE  = 4
#_________________________________

#________________HSE06____________________
LHFCALC = .TRUE.                         
HFSCREEN = 0.2                           
GGA = PE                                 
#_________________________________________

