Dear all,
I did a test run on FeO and I have noticed that even for U = 6 eV, FeO is
coming to be metallic. Then I checked with NiO, it's opening a gap for U =
3 eV. Though the .fdf file is same for both. Can anyone please suggest me
where I am wrong? The fdf file is as
#----------------------------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
16 0 0 0.0
0 16 0 0.0
0 0 16 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.
#-----------------------END-OF-FILE-----------------------------------#
Thanks in advance. I am looking forward for suggestions.
--
Anju Saroha
Research Scholar
Department of Physics
IIT Madras
Chennai-600036
India.
