Dear all,
I intend to calculate the exchange integral of CdFe2O4, so I need the energy
of four magnetic structures, one ferromagnetism and three
antiferromagnetism. The ferromagnetic system have finished in 40 hours, but
the antiferromagnetic system have taken about 170 hours. The calculation
converged so slowly and there was already 700 interations. PS. I submit the
calculation to a cluster.
Here is one of my input fdf files, could anybody give me some suggestion
about the input setting? Thank you in advance!
Best,
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# General System descriptors
SystemName CdFe2O4 cubic cell spinel AFM2
SystemLable CdFe2O4
NumberOfAtoms 56
NumberOfSpecies 3
%block Chemical_Species_label
1 48 Cd
2 27 Fe
3 8 O
%endblock Chemical_Species_label
PAO.BasisType split
PAO.EnergyShift 0.02 Ry
PAO.SplitNorm 0.15
%block PAO.BasisSizes
Cd DZP
Fe DZP
O DZ
%endblock PAO.BasisSizes
%block PAO.Basis
Fe 2 0.0
n=4 0 2 P
0.0 0.0
n=3 2 2 P
0.0 0.0
%endblock PAO.Basis
# Lattice, coordinates, k-sampling
AtomicCoordinatesFormat Fractional
AtomicCoorFormatOut Ang
%block AtomicCoordinatesAndAtomicSpecies
0.0000000000000000 0.0000000000000000 0.0000000000000000 1
0.0000000000000000 0.5000000000000000 0.5000000000000000 1
0.5000000000000000 0.0000000000000000 0.5000000000000000 1
0.5000000000000000 0.5000000000000000 0.0000000000000000 1
0.7500000000000000 0.2500000000000000 0.7500000000000000 1
0.2500000000000000 0.2500000000000000 0.2500000000000000 1
0.2500000000000000 0.7500000000000000 0.7500000000000000 1
0.7500000000000000 0.7500000000000000 0.2500000000000000 1
0.6250000000000000 0.1250000000000000 0.1250000000000000 2
0.6250000000000000 0.6250000000000000 0.6250000000000000 2
0.3750000000000000 0.3750000000000000 0.6250000000000000 2
0.8750000000000000 0.3750000000000000 0.1250000000000000 2
0.8750000000000000 0.6250000000000000 0.8750000000000000 2
0.3750000000000000 0.1250000000000000 0.8750000000000000 2
0.1250000000000000 0.8750000000000000 0.3750000000000000 2
0.1250000000000000 0.6250000000000000 0.1250000000000000 2
0.6250000000000000 0.3750000000000000 0.3750000000000000 2
0.8750000000000000 0.8750000000000000 0.6250000000000000 2
0.1250000000000000 0.1250000000000000 0.6250000000000000 2
0.3750000000000000 0.6250000000000000 0.3750000000000000 2
0.6250000000000000 0.8750000000000000 0.8750000000000000 2
0.1250000000000000 0.3750000000000000 0.8750000000000000 2
0.8750000000000000 0.1250000000000000 0.3750000000000000 2
0.3750000000000000 0.8750000000000000 0.1250000000000000 2
0.3923075507692744 0.3923075507692744 0.3923075507692744 3
0.3923075507692744 0.8923075507692744 0.8923075507692744 3
0.8923075507692744 0.3923075507692744 0.8923075507692744 3
0.8923075507692744 0.8923075507692744 0.3923075507692744 3
0.6076924492307256 0.1076924492307256 0.8923075507692744 3
0.6076924492307256 0.6076924492307256 0.3923075507692744 3
0.1076924492307256 0.1076924492307256 0.3923075507692744 3
0.1076924492307256 0.8923075507692744 0.6076924492307256 3
0.1076924492307256 0.3923075507692744 0.1076924492307256 3
0.8923075507692744 0.6076924492307256 0.1076924492307256 3
0.3923075507692744 0.6076924492307256 0.6076924492307256 3
0.3923075507692744 0.1076924492307256 0.1076924492307256 3
0.1423075507692744 0.6423075507692744 0.3576924492307256 3
0.1423075507692744 0.1423075507692744 0.8576924492307256 3
0.8576924492307256 0.8576924492307256 0.8576924492307256 3
0.8576924492307256 0.3576924492307256 0.3576924492307256 3
0.3576924492307256 0.8576924492307256 0.3576924492307256 3
0.3576924492307256 0.3576924492307256 0.8576924492307256 3
0.6423075507692744 0.3576924492307256 0.1423075507692744 3
0.6423075507692744 0.8576924492307256 0.6423075507692744 3
0.1423075507692744 0.8576924492307256 0.1423075507692744 3
0.3576924492307256 0.1423075507692744 0.6423075507692744 3
0.8576924492307256 0.1423075507692744 0.1423075507692744 3
0.6423075507692744 0.1423075507692744 0.3576924492307256 3
0.6423075507692744 0.6423075507692744 0.8576924492307256 3
0.1423075507692744 0.3576924492307256 0.6423075507692744 3
0.3576924492307256 0.6423075507692744 0.1423075507692744 3
0.1423075507692744 0.3576924492307256 0.6423075507692744 3
0.3576924492307256 0.6423075507692744 0.1423075507692744 3
0.8576924492307256 0.6423075507692744 0.6423075507692744 3
0.1076924492307256 0.6076924492307256 0.8923075507692744 3
0.6076924492307256 0.8923075507692744 0.1076924492307256 3
0.6076924492307256 0.3923075507692744 0.6076924492307256 3
0.8923075507692744 0.1076924492307256 0.6076924492307256 3
%endblock AtomicCoordinatesAndAtomicSpecies
LatticeConstant 8.70000000000000 Ang
%block LatticeVectors
1.0133242643510445 0.0000000000000000 0.0000000000000000
0.0000000000000000 1.0133242643510445 0.0000000000000000
0.0000000000000000 0.0000000000000000 1.0133242643510445
%endblock LatticeVectors
%block kgrid_Monkhorst_Pack
8 0 0 0
0 8 0 0
0 0 8 0
%endblock kgrid_Monkhorst_Pack
%block ProjectedDensityOfStates
-20.00 10.00 0.200 500 eV
%endblock ProjectedDensityOfStates
# DFT, Grid, SCF
xc.functional GGA
xc.authors PBE
NonCollinearSpin F
SpinPolarized T
FixSpin T
DM.InitSpinAF F
TotalSpin 0.0
MeshCutoff 300. Ry
MaxSCFIterations 1000
DM.Tolerance 1.d-4
DM.MixingWeight 0.05
#ElectronicTemperature 25.00 meV
# MD options
MD.TypeOfRun cg
MD.NumCGsteps 0
MD.MaxCGDispl 0.1 Ang
MD.MaxForceTol 0.04 eV/Ang
%block DM.InitSpin
9 +
10 -
11 -
12 -
13 -
14 +
15 +
16 -
17 -
18 +
19 +
20 -
21 +
22 -
23 +
24 +
%endblock DM.InitSpin
# Eigenvalue problem: order-N or diagonalization
SolutionMethod diagon
# Output options
LongOutput T
WriteMullikenPop 1
WriteKpoints T
WriteEigenvalues T
WriteKbands T
WriteBands T
WriteCoorInitial
WriteCoorStep
WriteForces
# Options for saving/reading information
DM.UseSaveDM # Use DM Continuation files
SaveRho # Write valence pseudocharge at the
mesh
SaveDeltaRho # Write RHOscf-RHOatm at the mesh
--
Bin Shao
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: [email protected]
