Dear SIESTA users
I want to obtain the electronic structure of magnetite as an exploratory
calculation. I downloaded the structure from the website and identified the
iron atoms related to the octahedral (spin up) and tetrahedral (spin down)
sites. After using the input file shown below, the calculation does not
converge. Which leads me to think that there is an error in the input
file. Please
check it out and tell me what to change. I hope you can help me.
SystemName magnetita
SystemLabel Fe3O4t
NumberOfAtoms 56
NumberOfSpecies 2
%block ChemicalSpeciesLabel
1 26 Fe
2 8 O
%endblock ChemicalSpeciesLabel
LatticeConstant 1.0 Ang
%block LatticeVectors
9.0971202850 0.0000000000 0.0000000000
0.0000000000 9.0971202850 0.0000000000
0.0000000000 0.0000000000 9.0971202850
%endblock LatticeVectors
AtomicCoordinatesFormat ScaledCartesian
%block AtomicCoordinatesAndAtomicSpecies
2.274280071 2.274280071 2.274280071 1
2.274280071 2.274280071 6.822840214 1
0.944908774 3.603651436 5.493469120 1
0.944908774 0.944908774 8.152211308 1
3.603651436 3.603651436 8.152211308 1
3.603651436 0.944908774 5.493469120 1
2.274280071 6.822840214 6.822840214 1
2.274280071 6.822840214 2.274280071 1
0.944908774 8.152211308 0.944908774 1
0.944908774 5.493469120 3.603651436 1
3.603651436 8.152211308 3.603651436 1
3.603651436 5.493469120 0.944908774 1
6.822840214 2.274280071 6.822840214 1
6.822840214 2.274280071 2.274280071 1
5.493469120 3.603651436 0.944908774 1
5.493469120 0.944908774 3.603651436 1
8.152211308 3.603651436 3.603651436 1
8.152211308 0.944908774 0.944908774 1
6.822840214 6.822840214 2.274280071 1
6.822840214 6.822840214 6.822840214 1
5.493469120 8.152211308 5.493469120 1
5.493469120 5.493469120 8.152211308 1
8.152211308 8.152211308 8.152211308 1
8.152211308 5.493469120 5.493469120 1
3.275754818 1.272805324 7.824314690 2
1.272805324 3.275754818 7.824314690 2
5.821365738 1.272805324 1.272805324 2
7.824314690 3.275754818 1.272805324 2
3.436564425 3.436564425 1.111995582 2
3.436564425 1.111995582 3.436564425 2
1.111995582 3.436564425 3.436564425 2
1.111995582 1.111995582 1.111995582 2
3.275754818 5.821365738 3.275754818 2
1.272805324 7.824314690 3.275754818 2
5.821365738 5.821365738 5.821365738 2
7.824314690 7.824314690 5.821365738 2
3.436564425 7.985124568 5.660555860 2
3.436564425 5.660555860 7.985124568 2
1.111995582 7.985124568 7.985124568 2
1.111995582 5.660555860 5.660555860 2
7.824314690 1.272805324 3.275754818 2
5.821365738 3.275754818 3.275754818 2
1.272805324 1.272805324 5.821365738 2
3.275754818 3.275754818 5.821365738 2
7.985124568 3.436564425 5.660555860 2
7.985124568 1.111995582 7.985124568 2
5.660555860 3.436564425 7.985124568 2
5.660555860 1.111995582 5.660555860 2
7.824314690 5.821365738 7.824314690 2
5.821365738 7.824314690 7.824314690 2
1.272805324 5.821365738 1.272805324 2
3.275754818 7.824314690 1.272805324 2
7.985124568 7.985124568 1.111995582 2
7.985124568 5.660555860 3.436564425 2
5.660555860 7.985124568 3.436564425 2
5.660555860 5.660555860 1.111995582 2
%endblock AtomicCoordinatesAndAtomicSpecies
%block kgrid_Monkhorst_Pack
7 0 0 0.0
0 7 0 0.0
0 0 2 0.0
%endblock Kgrid_Monkhorst_Pack
# -- SELF-CONSISTENT FIELD --
PAO.BasisType split
PAO.BasisSize DZP
PAO.EnergyShift 0.03 eV
XC.functional GGA
XC.authors PBE
SolutionMethod diagon
MeshCutoff 400 Ry
MaxSCFIterations 500
DM.MixingWeight 0.1
DM.NumberPulay 5
DM.Tolerance 1.e-5
DM.Require.Energy.Convergence T
DM.Energy.Tolerance 1.e-5 eV
#ElectronicTemperature 300 K
# -- MOLECULAR DYNAMICS-CONJUGATE-GRADIENT-METHOD --
#MD.TypeOfRun CG
#MD.NumCGsteps 300
#MD.MaxForceTol 0.01 eV/Ang
#MD.VariableCell T
#MD.ConstantVolume F
#MD.UseSaveXV T
#MD.UseSaveCG T
#MD.MaxStressTol 0.001 Gpa
#WriteMDHistory T
#WriteMDXMol T
#MD.MaxCGDispl 0.02 Bohr
# -- SPIN FIELD --
SpinPolarized T #If spin polarized the use T
FixSpin F #for magnetic systems
NonCollinearSpin F #for magnetic systems
DM.InitSpinAF F #for magnetic systems
%block DM.InitSpin #for magnetic systems
1 -
2 -
3 +
4 +
5 +
6 +
7 -
8 -
9 +
10 +
11 +
12 +
13 -
14 -
15 +
16 +
17 +
18 +
19 -
20 -
21 +
22 +
23 +
24 +
%endblock DM.InitSpin
--
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H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
