PAO.EnergyShift and PAO.SplitNorm
For some systems like CeO2 , even LDA+CA will over estimate the lattice lattice constant . For CeO2 , the experimental value of the lattice constant is 5.411A ,using LDA + CA ,the calculated value is 5.487 A ,while GGA+PBE is even much higher . However , I found that by increasing the values of PAO.EnergyShift and(or) PAO.SplitNorm , the value of the lattice constant will be decreased . I tested some other systems , they showed the same regularity , and I found in the main output that the value in block PAO.Basis will be changed correspondingly : when increasing the value of PAO.EnergyShift ,the first zeta will be decreased , and increasing the value of PAO.SplitNorm , other zeta will be decreased. I am confused now ,to adjust the values of PAO.EnergyShift and PAO.SplitNorm to get the proper lattice constant , but if there will be errors when calculating other properties ?
This is my in.fdf
SystemName CeO2
SystemLabel CeO2
NumberOfAtoms 12
NumberOfSpecies 2
%block ChemicalSpecies
1 8 O
2 58 Ce
%endblock ChemicalSpecies
##### BASIS DEFINITION #######
PAO.BasisType split
PAO.BasisSize DZP
#%block PAO.BasisSizes
#%endblock PAO.BasisSizes
PAO.EnergyShift 0.02 Ry
# Default value: 0.02 Ry
PAO.SplitNorm 0.15
# Default value: 0.15
LatticeConstant 5.411 Ang
%block LatticeVectors
1.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 1.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 1.000000000000000
%endblock LatticeVectors
AtomicCoordinat
%block AtomicCoordinat
0.250000000 0.250000000 0.250000000 1
0.750000000 0.750000000 0.250000000 1
0.750000000 0.250000000 0.750000000 1
0.250000000 0.750000000 0.750000000 1
0.250000000 0.250000000 0.750000000 1
0.750000000 0.750000000 0.750000000 1
0.750000000 0.250000000 0.250000000 1
0.250000000 0.750000000 0.250000000 1
0.000000000 0.000000000 0.000000000 2
0.000000000 0.500000000 0.500000000 2
0.500000000 0.500000000 0.000000000 2
0.500000000 0.000000000 0.500000000 2
%endblock AtomicCoordinat
XC.functional lda
# Default value: LDA
XC.authors ca
# Default value: PZ
#SpinPolarized .true.
# Default value: .false.
MeshCutoff 225.0 Ry
# Default value: 50 Ry
MaxSCFIterations 200
# Default value: 50
DM.MixingWeight 0.1
# Default value: 0.25
DM.NumberPulay 3
# Default value: 0
DM.Tolerance 1.0d-4
# Default value: 10**-4
SolutionMethod diagon
ElectronicTempe
# Default value: 300 K
MD.TypeOfRun CG
MD.VariableCell .true.
# Default value: .false.
MD.NumCGsteps 200
# Default value: 0
MD.MaxCGDispl 0.02 Ang
# Default value: 0.2 Bohr
MD.MaxForceTol 0.02 eV/Ang
# Default value: 0.04 eV/Ang
%block kgrid_Monkhorst
7 0 0 0.
0 7 0 0.
0 0 7 0.
%endblock kgrid_Monkhorst
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