Hello dear Siesta users,
I am calculating Pd bulk (magnetic moment, DoS, ...) and now got some
strange results. I checked the convergence in k-points:
kgrid_Monkhorst_Pack Total energy (eV)
magnetic moment (uB)
20X20X20 -968.637543
0.174395
21X21X21 -968.642055
0.040505
22X22X22 -968.638237
-0.000013
23X23X23 -968.639318
0.163287
26X26X26 -968.640164
0.118672
27X27X27 -968.640788
-0.000280
28X28X28 -968.638520 0.214440
29X29X29 -968.640467
0.001473
33X33X33 -968.639769
0.034345
35X35X35 -968.640274
0.015791
46X46X46 -968.639395
0.004353
The calculated lattice constant of Pd is 3.90Ang (experimental
3.89Ang). And around this value the Pd bulk should be paramagnetic.
Why do the mag. moments here always change? Can I choose a "good" one,
eg. 22X22X22, to continue my work?
------ pd.fdf-------
SystemName fcc Pd LDA # Descriptive name of the system
SystemLabel Pd # Short name for naming files
# Output options
WriteCoorStep
WriteMullikenPop 1
WriteBands .true.
WriteKbands .true.
WriteKpoints .true.
# Species and atoms
NumberOfSpecies 1
NumberOfAtoms 1
%block ChemicalSpeciesLabel
1 46 Pd
%endblock ChemicalSpeciesLabel
# Basis
PAO.EnergyShift 50 meV
PAO.BasisSize DZP
LatticeConstant 3.90 Ang
%block LatticeVectors
0.000 0.500 0.500
0.500 0.000 0.500
0.500 0.500 0.000
%endblock LatticeVectors
%block kgrid_Monkhorst_Pack
27 0 0 0.0
0 27 0 0.0
0 0 27 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 # 40 points from L to Gamma
30 2.000 0.000 0.000 X # 50 points from Gamma to X
20 1.500 1.500 0.000 K # 20 points from X to K
30 0.000 0.000 0.000 \Gamma # 50 points from K to Gamma
%endblock BandLines
%block ProjectedDensityOfStates
-20.00 5.00 0.200 500 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 150 # Maximum number of SCF iter
DM.Tolerance 1.d-4 # Tolerance in maximum difference
# between input and output DM
DM.UseSaveDM true # to use continuation files
DM.NumberPulay 5
DM.MixingWeigh 0.1
SolutionMethod diagon # OrderN or Diagon
ElectronicTemperature 300 K # Temp. for Fermi smearing
# Atomic coordinates
AtomicCoordinatesFormat ScaledCartesian
%block AtomicCoordinatesAndAtomicSpecies
0.000000000000 0.000000000000 0.000000000000 1
%endblock AtomicCoordinatesAndAtomicSpecies
---------------------------------------------------
Another question:
in the paper by G. Kresse and J. Furthmiiller (Computational Materials
Science 6 (1996) 15-50 ) they calcuted some "convenient settings"
for the Methfessel&Paxton smearing parameter sigma for different
metals. For Aluminium it's 1.0 eV, for transition metals like Vanadium
and Rhodium it's 0.3eV, and so on...
For Pd is an ElectronicTemperature of 0.3eV rational?
best rerards,
Lun
