#----------------------------SYSTEM_PARAMETERS----------------------------------

SystemName	 cubic NiO, Primitive, FCC structure

SystemLabel	FeO

SystemType 	Bulk

NumberOfAtoms		4

NumberOfSpecies		2

%block Chemical_Species_Label
     1	   26	  Fe   # species index, Atomic no., species label
     2     8      O
%endblock Chemical_Species_label

#-----------------------------STRUCTURAL_INFORMATION--------------------------------------#

LatticeConstant		3.04 Ang

%block LatticeVectors  
    1.000     0.500      0.500
    0.500     1.000      0.500
    0.500     0.500      1.000
%endblock LatticeVectors

AtomicCoordinatesFormat      Fractional

%block AtomicCoordinatesAndAtomicSpecies
   0.000   0.000   0.000    1        # Coordinate of 1st atom, species index
   0.500   0.500   0.500    1
   0.250   0.250   0.250    2
   0.750   0.750   0.750    2
%endblock AtomicCoordinatesAndAtomicSpecies

#-----------------------------BASIS_BLOCK----------------------------------------#

PAO.BasisSize   DZP

PAO.BasisType	split

PAO.EnergyShift  0.011015 Ry

WriteMullikenPop   3



#------------------------------SOFT_CONFINEMENT---------------------------------------------#

PAO.SoftDefault         .true.

PAO.SoftInnerRadius      0.9

PAO.SoftPotential       40.0 Ry

#-----------------------------k-point SAMPLING-----------------------------------------------#

%block kgrid_Monkhorst_Pack
    5   0   0   0.0
    0   5   0   0.0
    0   0   5   0.0
%endblock kgrid_Monkhorst_Pack

MeshCutoff        200.0 Ry

#-----------------------------EXCHANGE-CORRELATION FUNCTIONALS-------------------------------#

XC.functional        LDA

XC.authors           CA

SolutionMethod       diagon

#-----------------------------SELF-CONSISTENT-FIELD_LOOP----------------------------------------#

MaxSCFIterations               200
 
MinSCFIterations               3

SCFMustConverge			.true.

DM.Require.Energy.Convergence	.true.

DM.Energy.Tolerance		1.d-4 eV

#-----------------------------MIXING_OPTIONS---------------------------------------------------#

DM.NumberPulay       5

DM.MixingWeight      0.15

DM.Tolerance         1.d-4

ElectronicTemperature  26 mev

#-----------------------------BAND_STRUCTURE_ANALYSIS-------------------------------------------#

BandLinesScale      ReciprocalLatticeVectors

%block BandLines
      1  0.500       0.500      0.000     F         
     40  0.000       0.000      0.000     G    
     40  0.500       0.500      0.500     T         
     40  0.81250     0.34375    0.34375   K       
     40  0.500       0.000      0.000     L
     40  0.000       0.000      0.000     G
%endblock BandLines

#----------------------------------PROJECTED_DENSITY_OF_STATES-------------------------------------#

%block ProjectedDensityOfStates
    -80.0    200.0     0.100    500   eV
%endblock ProjectedDensityOfStates

#----------------------------------SPIN-POLARIZATION----------------------------------------------#

SpinPolarized	        .true.

%block DM.InitSpin
 1   +
 2   +
%endblock DM.InitSpin

#-------------------------------------LDAU----------------------------------------------------------#
LDAU.ProjectorGenerationMethod                 1

LDAU.EnergyShift                         0.2 Ry

%block LDAU.proj
Fe  1
n=3    2
  6.0     0.0
  0.00
%endblock LDAU.proj

#------------------------------------------FAT-BANDS-----------------------------------------------------#
COOP.Write         .true.

WFS.Write.For.Bands    .true.

DM.UseSaveDM       .true.