SYSTEM          =      Au  

#----------------------------------#
#       Plane wave basis set       # 
#----------------------------------#

PREC            =       Normal          # Low | Medium | Normal | Accurate | High
ENCUT           =       450
#ENAUG           =       605
#LREAL           =       .TRUE.          # .TRUE. | .FALSE. | O | Auto,  Default:.FALSE.


#---------------------------------#
#        Spin polarization        #
#---------------------------------#

ISPIN           =       1               # 1 (without spin) | 2 (with spin)
#MAGMOM          =       1 -1 1 -1 4*0 
#SAXIS          =       0 0 1           # Direction of the magnetic axis
#NUPDOWN        =       0               # Diference between number of electrons with up and down spin


#----------------------------------#
#        Spin-Orbit coupling       #
#----------------------------------#

#LSORBIT          =       .TRUE.         # Spin-Orbit Coupling (SOC)
#NBANDS           =       40              # Use 2*(number of bands without Spin-Orbit Coupling) for SOC calculations
#LMAXMIX          =       4               # for d elements increase LMAXMIX to 4, f: LMAXMIX = 6


#----------------------------------#
#        Self-Consistent Field     #
#----------------------------------#

#GGA             =       PE
ALGO            =       Normal          # Normal | Fast | VeryFast
EDIFF           =       1E-8            #total (free) energy diference between two steps for convengence
NELM            =       500             #Maximum number of electronic steps
NELMIN          =       4               #Minimum number of electronic steps

# 		Mixing 
IMIX           =       4               # 0 - no mixing | 1 - Kerker | 2 - Tchebycheff | 4 - Broyden
AMIN           =       0.001
AMIX           =       0.20
BMIX           =       0.050
#AMIX_MAG       =       1.6
#BMIX_MAG       =       1.6

#		Parallelization
#KPAR            =       2
#NPAR            =       4 


########################################
#        Electronic temperature        #
########################################

ISMEAR          =       -1              # -1 (Fermi) | 0 (Gaussian) | 1 (Methfessel-Paxton) | 4 (Tetrahedral)
SIGMA           =       0.05            # Smearing width in eV.


#----------------------------------#
#         Ionic Optmization        #
#----------------------------------#

EDIFFG          =      -1.0E-2          # For negative values, is the value of convenge in force.
NSW             =       0               # Number of ionic steps taken in minimization.
IBRION          =       -1              # -1 (fixed ions) | 0 (AIMD) | 1 (quasi-newton) | 2 (CG)
ISIF            =       3               # 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7
POTIM           =       0.5
NFREE           =       10


#########################################
#        Optional loadable files        #
#########################################

#ISTART         =       0               # 0-don't read wavecar / 1-read wavecar
#ICHARG          =       11              # non selfconsistent run, read CHGCAR


######################################################
#        Hartree-Fock and Hybrid functionals         #
######################################################

#LHFCALC        =       .TRUE.
#PRECFOCK       =       Normal          # Low | Medium | Fast | Normal | Accurate
#LMAXFOCK       =       4
#LMAXFOCKAE     =       8
#IMIX           =       1
#AEXX           =       0.25
#AGGAX          =       0.75
#AGGAC          =       1.0
#HFSCREEN       =       0.2             # 0.2 (for HSE06) | 0.3 (for HSE03)
#ISYM           =       -1
#WEIMIN         =       0.0
#NKRED          =       2               # Warning: Number of k-points must be dividable by NKRED


#####################
#     DFT+U         #
#####################

#LDAU            =       .TRUE.
#LDAUTYPE        =       2
#LDAUL           =       2 -1
#LDAUU           =       6.3  0.0
#LDAUJ           =       0.0  0.0
#LDAUPRINT       =       2


##################################
#        GW approximation        #
##################################

#### 2nd step ####
#ALGO           =       Exact           # use exact diagonalization of the Hamiltonian
#NELM           =       1               # since we are already converged stop after one step
#LOPTICS        =       .TRUE.
#NBANDS         =       96              # Use approximatelly 24*(number of occupied bands)

#### 3rd step ####
#ALGO           =       GW0
#NOMEGA         =       50              # Number of frequencies for self-energy integration


###########################################
#        van der Waals interaction        #
###########################################

#IVDW           =       11              # 0 | 1 | 10 | 11 
#VDW_RADIUS     =       30.0
#VDW_SCALING    =       0.75
#VDW_D          =       20.0
#VDW_C6         =       0.0 12.64
#VDW_R0         =       1.881 1.771

#GGA             =       RE
#LUSE_VDW        =       .TRUE.
#AGGAC           =       0.0000

#GGA = MK 
#PARAM1 = 0.1234 
#PARAM2 = 1.0000
#LUSE_VDW = .TRUE.
#AGGAC = 0.0000


######################################################
#        Dipole correction and Electric Field        #
######################################################

#LDIPOL         =       .TRUE.
#IDIPOL         =       3               # Direction of External Electric Field
#EFIELD         =       0.003           # Magnitude of External Electric Field


#################################
#        Output features        #
#################################

#LORBIT          =       11              # About DOSCAR, PROCAR and PROOUT, read manual
#EMIN           =       -10.0           # Minimum energy for evaluating the DOS
#EMAX           =       10.0            # Maximum energy for evaluating the DOS
#NEDOS          =       1000            # Number of grid points in DOS
#LWAVE           =       .TRUE.          # Write the wavefunction
#LELF           =       .TRUE.          # Write ELFCAR, electron localization function
LCHARG          =       .TRUE.         # Write the Charge density
#LAECHG          =       .TRUE.          # Write all-electron change density
#LASHPH         =        .FALSE.
TAUCAR          =      .TRUE.
#EXTCAR          =      .TRUE.
