#______________Nombre_____________________
SYSTEM = CoTPP-Cu-hollow
NWRITE = 3
#_________________________________________


#_____________Paralelizacion______________
LPLANE = .TRUE.
LSCALU = .FALSE.
NSIM = 2
NCORE = 32
NBANDS =2304
NPAR = 9
#_________________________________________


#_____________Inicio______________________
ISTART = 1 
ICHARG = 1 
ISPIN = 2
#ISYM = 0

#_______Optimizacion y convergencia______
ALGO = Normal 
PREC = Accurate
LREAL = AUTO 
IBRION = 1
ISIF = 2
NSW = 10000
EDIFFG = -0.01
#EDIFF = 10e-5 
#NELMIN = 5
ISMEAR = 1
SIGMA = 0.05
#MAGMOM = 96*0 4*0 0.5 44*0 28*0
AMIX = 0.2
BMIX = 0.00001
AMIX_MAG = 0.8
BMIX_MAG = 0.00001
#________Electronicoccupations_________________
#NUPDOWN = 1
#FERWE = 934*14*0.94*0.64*0.54*0.42*0.32*0.28*0.1173*0
#FERDO = 933*14*0.94*0.64*0.54*0.42*0.32*0.28*0.1174*0
#LDIAG = .FALSE.
#_______________________________________________


#______________Superficies________________
IDIPOL = 3
LDIPOL = .TRUE.
#LVTOT = .TRUE. #TotalPotential
#LVHAR = .TRUE. #Hartreepotential,idealfordetermineWorkFunction
#_________________________________________


#_________________LDA+U___________________
LDAU  = .TRUE.
LDAUTYPE = 2
LDAUL = -1 -1 2 -1 -1 
LDAUU = 0 0 6 0 0  
LDAUJ = 0 0 0 0 0  
LDAUPRINT = 2
LMAXMIX = 4
LORBIT = 11
#VOSKOWN = 1
LASPH = .TRUE.
#_________________________________________



#_________________DOS_____________________
#NEDOS = 3000 
#EMIN = -5.0 
#EMAX = 5.0 
#LORBIT = 11 
#_________________________________________


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

IVDW = 12
#________________VDW______________________
#--------revPBE--------
#----------------------
#GGA = RE
#LUSE_VDW = .TRUE.
#AGGAC = 0.0000
#----------------------
 
#---------df2----------
#----------------------
#GGA = ML
#LUSE_VDW = .TRUE.
#Zab_vdW = -1.8867 
#AGGAC = 0.0000
#----------------------
 
#--------opt86---------
#----------------------
#GGA = MK
#PARAM1 = 0.1234
#PARAM2 = 1.0000
#LUSE_VDW = .TRUE.
#AGGAC = 0.0000
#----------------------
 
#--------opt88---------
#----------------------
#GGA = BO
#PARAM1 = 0.1833333333
#PARAM2 = 0.2200000000
#LUSE_VDW = .TRUE.
#AGGAC = 0.0000
#----------------------
#_________________________________________

#_________________NEB_____________________
#ICHAIN = 0
#SPRING = -5 
#IMAGES = 1
#_________________________________________

#________________OP_______________________
#LCHARGE = .TRUE.#RecordarNSW = 0y 
#LAECHG = .TRUE. #PREC = Accurate 
#_________________________________________

#_________________Fonones_________________
#VerificarlosparametrosdeOptimización 
#yconvergenciaeInicioquecorresponda 
#NWRITE = 3 
#LREAL = .FALSE. 
#IBRION = 7 #7sinsimetría,8consimetría
#IALGO = 38
#ADDGRID = .TRUE.
#LWAVE = .FALSE.
#LCHARG = .FALSE.
#_________________________________________

#__________SpinOrbit_______________________
#SPINORBIT
#LSORBIT = .TRUE.
#ICHARG = 11!nonselfconsistentrun,readCHGCAR
#SAXIS = 001!directionofthemagneticfield
#NBANDS = 204!2*numberofbandsofcollinearrun
#MAGMOM = 00total_magnetic_moment!localmagneticmomentparalleltoSAXIS
#SAXIS = xyz!quantisationaxisparalleltovector(x,y,z)
#LORBMOM = .TRUE.
#___________________________________________

#_________STM&band-decomposedchargedensity_____
#LPARD=.TRUE.
#IBAND = 60 61 62 63 64
#NBMOD= 4
#EINT=-1.5-1.0
#LSEPB=.TRUE.
#KPUSE = 48
#LSEPK=.TRUE.
#___________________________________________________

