Hello! Siesta users:
I'm simulating the Pd(001) surface system with 23 layers. A
convergence is hard to get: Ddmax stays at 0.0002. I think
DM.MixingWeight (0.001) and DM.MixingWeight (8) is enough small/big.
Does anybody has an advice?
The convergence of 15-layer system is no problem.
best regards,
Lun
###### Pd(001)_surface_23.fdf
SystemName fcc Pd LDA # Descriptive name of the system
SystemLabel Pd # Short name for naming files
# Output options
LongOutput true
WriteCoorXmol true
SaveRho true
# Species and atoms
NumberOfSpecies 1
NumberOfAtoms 23
%block ChemicalSpeciesLabel
1 46 Pd
%endblock ChemicalSpeciesLabel
# Basis
PAO.EnergyShift 50 meV
PAO.BasisSize DZP
LatticeConstant 3.89 Ang
%block LatticeVectors
0.500 0.500 0.000
-0.500 0.500 0.000
0.000 0.000 16.000
%endblock LatticeVectors
%block kgrid_Monkhorst_Pack
46 0 0 0.0
0 46 0 0.0
0 0 1 0.0
%endblock kgrid_Monkhorst_Pack
%block BandLines
1 1.000 1.000 1.000 L # Begin at L
40 0.000 0.000 0.000 \Gamma # 20 points from L to gamma
45 0.000 1.000 0.000 X # 25 points from gamma to X
15 1.000 1.000 0.000 M # 10 points from W to K
45 0.000 0.000 0.000 \Gamma # 30 points from K to gamma
%endblock BandLines
%block ProjectedDensityOfStates
-20.00 5.00 0.100 1500 eV
%endblock ProjectedDensityOfStates
xc.functional LDA # Exchange-correlation functional
xc.authors CA # Exchange-correlation version
SpinPolarized true # Logical parameters are: yes or no
MeshCutoff 350. Ry # Mesh cutoff. real space mesh
# SCF options
MaxSCFIterations 200 # Maximum number of SCF iter
DM.Tolerance 1.d-4 # Tolerance in maximum difference
# between input and output DM
DM.MixSCF1 true
Diag.DivideAndConquer false
Diag.ParallelOverK true
UseSaveData true
#DM.UseSaveDM true # to use continuation files
DM.NumberPulay 8
DM.PulayOnFile false
DM.MixingWeight 0.001
DM.NumberKick 20
DM.KickMixingWeight 0.1
SolutionMethod diagon # OrderN or Diagon
OccupationFunction MP
OccupationMPOrder 2
ElectronicTemperature 0.2 eV # Temp. for Fermi smearing
# MD options
MD.TypeOfRun cg # Type of dynamics:
MD.NumCGsteps 100 # Number of CG steps for
# coordinate optimization
MD.MaxCGDispl 0.1 Ang # Maximum atomic displacement
# in one CG step (Bohr)
MD.MaxForceTol 0.003 eV/Ang # Tolerance in the maximum
# atomic force (Ry/Bohr)
%block GeometryConstraints
position from 3 to 21
%endblock GeometryConstraints
# Atomic coordinates
AtomicCoordinatesFormat ScaledCartesian
%block AtomicCoordinatesAndAtomicSpecies
0.000000000000 0.000000000000 11.000000000000 1 Pd 1
0.000000000000 0.500000000000 10.500000000000 1 Pd 2
0.000000000000 0.000000000000 10.000000000000 1 Pd 3
0.000000000000 0.500000000000 9.500000000000 1 Pd 4
0.000000000000 0.000000000000 9.000000000000 1 Pd 5
0.000000000000 0.500000000000 8.500000000000 1 Pd 6
0.000000000000 0.000000000000 8.000000000000 1 Pd 7
0.000000000000 0.500000000000 7.500000000000 1 Pd 8
0.000000000000 0.000000000000 7.000000000000 1 Pd 9
0.000000000000 0.500000000000 6.500000000000 1 Pd 10
0.000000000000 0.000000000000 6.000000000000 1 Pd 11
0.000000000000 0.500000000000 5.500000000000 1 Pd 12
0.000000000000 0.000000000000 5.000000000000 1 Pd 13
0.000000000000 0.500000000000 4.500000000000 1 Pd 14
0.000000000000 0.000000000000 4.000000000000 1 Pd 15
0.000000000000 0.500000000000 3.500000000000 1 Pd 16
0.000000000000 0.000000000000 3.000000000000 1 Pd 17
0.000000000000 0.500000000000 2.500000000000 1 Pd 18
0.000000000000 0.000000000000 2.000000000000 1 Pd 19
0.000000000000 0.500000000000 1.500000000000 1 Pd 20
0.000000000000 0.000000000000 1.000000000000 1 Pd 21
0.000000000000 0.500000000000 0.500000000000 1 Pd 22
0.000000000000 0.000000000000 0.000000000000 1 Pd 23
%endblock AtomicCoordinatesAndAtomicSpecies
