Dear siesta users;
I calculate GaAs slab with one pair of Mn ions on Ga terminated surface.
I terminated As surface using partially occupied Hydrogen (0.7).
Should I use diffrent value of partially occupied Hydrogen?
My calcualation has been running for 2 weeks, and it doesn't seem to finish
at all.
The atomic forces are as high as at the begginnig of my calcualtions.
Does anybody know what shoud I change in my input file?
I use parallel mode of siesta.
My input file is following:
*l,lSystemName GaAs
SystemLabel GaAs
# Output options
WriteCoorStep
WriteMullikenPop 1
WriteCoorXmol true
# Species and atoms
NumberOfSpecies 4
NumberOfAtoms 270
%block ChemicalSpeciesLabel
1 31 Ga
2 33 As
3 201 H-0.7
4 25 Mn
%endblock ChemicalSpeciesLabel
%block PAO.Basis
Ga 2 0.0
n=4 0 2
0.0 0.0
n=4 1 2
0.0 0.0
#n=3 2 2
# 0.0 0.0
As 2 0.0
n=4 0 2
0.0 0.0
n=4 1 2
0.0 0.0
H-0.7 2 0.00000
n=1 0 3 S 0.50 P
0.00 0.00 0.00
1.00 1.00 1.00
n=2 0 1
8.50
1.00
Mn 3 0.0
n=4 0 2
0.0 0.0
n=4 1 2
0.0 0.0
n=3 2 3
0.0 0.0 0.0
%endblock PAO.Basis
# Lattice
LatticeConstant 5.767800944 Ang
%block LatticeVectors
3.00000 0.000000 0.000000
0.00000 3.000000 0.000000
0.00000 0.000000 10.000000
%endblock LatticeVectors
KgridCutoff 12. Ang
MeshCutOff 600 Ry
#%block BandLines
# 1 1.00000 2.000000 0.000000 W
# 10 1.00000 1.000000 1.000000 L
# 12 0.00000 0.000000 0.000000 \Gamma
# 10 0.00000 2.000000 0.000000 X
# 10 1.00000 2.000000 0.000000 W
#%endblock BandLines
%block ProjectedDensityOfStates
-25.00 7.00 0.05 3000 eV
%endblock ProjectedDensityOfStates
%block LocalDensityOfStates
-9.10 3.73 eV
%endblock LocalDensityOfStates
ProcessorY 4
BlockSize 8
Diag.ParallelOverK F
MeshSubDivisions 4
xc.functional GGA # Exchange-correlation functional
xc.authors PBE # Exchange-correlation version
SpinPolarized false # Logical parameters are: yes or no
MD.UseSaveCG true
MD.UseSaveXV true
# SCF options
MaxSCFIterations 1000 # Maximum number of SCF iter
DM.MixingWeight 0.025 # New DM amount for next SCF cycle
DM.Tolerance 1.d-5 # Tolerance in maximum difference
# between input and output DM
MD.UseSaveCG true
MD.UseSaveXV true
DM.UseSaveDM true # to use continuation files
DM.NumberPulay 12
SolutionMethod diagon # OrderN or Diagon
ElectronicTemperature 1300 K # Temp. for Fermi smearing
#MD options
#MD.VariableCell true
SaveTotalPotential .true.
SaveElectrostaticPotential .true.
SlabDipoleCorrection .true.
MD.TypeOfRun cg # Type of dynamics:
MD.NumCGsteps 1000 # Number of CG steps for
# coordinate optimization
MD.MaxCGDispl 0.3 Ang # Maximum atomic displacement
# in one CG step (Bohr)
MD.MaxForceTol 0.002 eV/Ang # Tolerance in the maximum
# atomic force (Ry/Bohr)
MD.MaxStressTol 0.02 GPa
WriteWaveFunctions .true.
#%block GeometryConstraints
#routine constr
#%endblock GeometryConstraints
# Atomic coordinates
LongOutput .true.
COOP.Write .true.
AtomicCoordinatesFormat ScaledCartesian
AtomCoorFormatOut Ang
%block SyntheticAtoms
3
1 2 3 4
0.700000 0.000000 0.000000 0.000000
%endblock SyntheticAtoms
%block GeometryConstraints
position from 1 to 234 1.0 0.0 0.0
position from 1 to 234 0.0 1.0 0.0
position from 1 to 234 0.0 0.0 1.0
%endblock GeometryConstraints
%block AtomicCoordinatesAndAtomicSpecies
0 0 0 3
0.5 0.5 0 3
0.5 0 0.5 1
1.5 1.5 0 3
0 0.5 0.5 1
1 0 0 3
1 1.5 0.5 1
1.5 1 0.5 1
2 2.5 0.5 1
2 1.5 0.5 1
1 2.5 0.5 1
2 1 0 3
1 2 0 3
2.5 0.5 0 3
0.5 2.5 0 3
2.5 1 0.5 1
1.5 2 0.5 1
1.5 0.5 0 3
0.5 1.5 0 3
2.5 2 0.5 1
2.5 1.5 0 3
1.5 2.5 0 3
1 0.5 0.5 1
0 1.5 0.5 1
0 1 0 3
2.5 2.5 0 3
1 1 0 3
2 0 0 3
0 2 0 3
2 2 0 3
1.5 0 0.5 1
0.5 1 0.5 1
2.5 0 0.5 1
0.5 2 0.5 1
2.25 0.25 0.25 2
0.25 2.25 0.25 2
1.25 1.25 0.25 2
2.25 1.25 0.25 2
1.25 2.25 0.25 2
1.75 1.75 0.25 2
1.75 1.25 0.75 2
2.25 2.25 0.25 2
2.75 0.25 0.75 2
2.75 2.25 0.75 2
0.75 2.25 0.75 2
2.25 0.75 0.75 2
0.25 2.75 0.75 2
1.25 1.75 0.75 2
2.25 2.75 0.75 2
1.75 0.75 0.25 2
2.75 2.75 0.25 2
0.75 1.75 0.25 2
1.75 0.25 0.75 2
0.75 1.25 0.75 2
2.25 1.75 0.75 2
1.25 2.75 0.75 2
2.75 0.75 0.25 2
2.75 1.75 0.25 2
0.25 0.25 0.25 2
0.75 0.75 0.25 2
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1.75 2.25 0.75 2
1.75 2.75 0.25 2
1.25 0.75 0.75 2
0.25 1.75 0.75 2
0.75 2.75 0.25 2
2 0.5 0.5 1
0 2.5 0.5 1
1.25 0.25 0.25 2
0.25 1.25 0.25 2
1 0 1 1
0 1 1 1
1 1 1 1
0 0 1 1
0 0 2 1
2 0 2 1
0 2 2 1
2 2 2 1
0 1 2 1
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2 0 1 1
1 0 2 1
1 1 2 1
1 2 1 1
1 2 2 1
2 1 2 1
2 1 1 1
2 2 1 1
0.5 0.5 1 1
1.5 0.5 1 1
0.5 1.5 1 1
1.5 1.5 1 1
0.5 0.5 2 1
2.5 0.5 2 1
0.5 2.5 2 1
2.5 2.5 2 1
0.5 1.5 2 1
0.5 2.5 1 1
2.5 0.5 1 1
1.5 0.5 2 1
1.5 1.5 2 1
1.5 2.5 1 1
1.5 2.5 2 1
2.5 1.5 2 1
2.5 1.5 1 1
2.5 2.5 1 1
0.25 2.25 1.25 2
0 0.5 1.5 1
1 0.5 1.5 1
2.5 1 1.5 1
2.5 2 1.5 1
0 1.5 1.5 1
1 1.5 1.5 1
2 1.5 1.5 1
2 2.5 1.5 1
2.25 0.25 1.25 2
2.25 1.25 1.25 2
2.25 2.25 1.25 2
1.25 2.25 1.25 2
2.75 1.75 1.25 2
2.75 2.75 1.25 2
0 2.5 1.5 1
2 0.5 1.5 1
1.75 2.75 1.25 2
1 2.5 1.5 1
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1.25 1.25 1.25 2
0.75 0.25 1.75 2
1.75 0.25 1.75 2
0.75 1.25 1.75 2
1.75 1.25 1.75 2
0.75 2.75 1.25 2
2.75 0.75 1.25 2
0.75 2.25 1.75 2
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1.75 1.75 1.25 2
0.25 0.75 1.75 2
1.25 0.75 1.75 2
0.25 1.75 1.75 2
1.25 1.75 1.75 2
0.25 2.75 1.75 2
2.25 0.75 1.75 2
1.25 2.75 1.75 2
2.25 1.75 1.75 2
2.25 2.75 1.75 2
2.75 1.25 1.75 2
1.75 2.25 1.75 2
2.75 2.25 1.75 2
0.5 0 1.5 1
1.5 0 1.5 1
0.5 1 1.5 1
1.5 1 1.5 1
0.5 2 1.5 1
2.5 0 1.5 1
1.5 2 1.5 1
0.5 0 2.5 1
2.5 0 2.5 1
0.5 2 2.5 1
2.5 2 2.5 1
0 0.5 2.5 1
2 0.5 2.5 1
0 2.5 2.5 1
2 2.5 2.5 1
0 1.5 2.5 1
0 0 3 1
0 1 3 1
0 2 3 1
1 0 3 1
1 1 3 1
1 2 3 1
2 0 3 1
2 1 3 1
2 2 3 1
1 0.5 2.5 1
1 1.5 2.5 1
1 2.5 2.5 1
2 1.5 2.5 1
0.5 1 2.5 1
1.5 2 2.5 1
2.5 1 2.5 1
1.5 0 2.5 1
1.5 1 2.5 1
2.25 0.25 2.25 2
0.25 0.25 2.25 2
0.25 2.25 2.25 2
2.25 2.25 2.25 2
0.25 1.25 2.25 2
1.25 0.25 2.25 2
1.25 1.25 2.25 2
1.25 2.25 2.25 2
2.25 1.25 2.25 2
0.5 0.5 3 1
0.5 1.5 3 1
0.5 2.5 3 1
1.5 0.5 3 1
1.5 1.5 3 1
1.5 2.5 3 1
2.5 0.5 3 1
2.5 1.5 3 1
2.5 2.5 3 1
0.75 0.25 2.75 2
2.75 0.25 2.75 2
0.75 2.25 2.75 2
2.75 2.25 2.75 2
0.75 1.25 2.75 2
1.25 2.75 2.75 2
1.25 0.75 2.75 2
1.25 1.75 2.75 2
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0.25 2.75 2.75 2
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0.5 0 3.5 1
0.5 1 3.5 1
0.5 2 3.5 1
1.5 0 3.5 1
1.5 1 3.5 4
1.5 2 3.5 1
2.5 0 3.5 1
2.5 1 3.5 1
2.5 2 3.5 1
0 0.5 3.5 1
0 1.5 3.5 1
0 2.5 3.5 1
1 0.5 3.5 1
1 1.5 3.5 4
1 2.5 3.5 1
2 0.5 3.5 1
2 1.5 3.5 1
2 2.5 3.5 1
0.75 0.75 3.25 2
0.75 1.75 3.25 2
0.75 2.75 3.25 2
1.75 0.75 3.25 2
1.75 1.75 3.25 2
1.75 2.75 3.25 2
2.75 0.75 3.25 2
2.75 1.75 3.25 2
2.75 2.75 3.25 2
0.25 0.25 3.25 2
0.25 1.25 3.25 2
0.25 2.25 3.25 2
1.25 0.25 3.25 2
1.25 1.25 3.25 2
1.25 2.25 3.25 2
2.25 0.25 3.25 2
2.25 1.25 3.25 2
2.25 2.25 3.25 2
%endblock AtomicCoordinatesAndAtomicSpecies*
I'm very appreciate for any advice.
Magdalena
