Hello all.
I decided to calculate a single atom of platinum, Not exactly single, but
chain of platinum with distance between atoms 10 A. I think it is like a
single atom. My .fdf file is here below. It is very strange, that platinum
is non-magnetic (as you can see from output file below), wile this is the
single atom. Atom of platinum must have magnetic moment.
My input file
==================================================================
#
-----------------------------------------------------------------------------
# FDF for Pt bulk
#
# LDA
# Scalar-relativistic pseudopotential with non-linear partial-core correction
#
#
-----------------------------------------------------------------------------
#### Cu bulk #######
SystemName PtLinChain
SystemLabel PtLinChain # Short name for naming files
# Output options
WriteCoorStep true
WriteMullikenPop 1
# Species and atoms
NumberOfSpecies 1
NumberOfAtoms 2
%block ChemicalSpeciesLabel
1 78 Pt.LDA
%endblock ChemicalSpeciesLabel
%block PAO.Basis
Pt.LDA 2 split 0.00 # Species label, number of l-shells
n=6 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
0.00 0.00 # 0.0 => default [6.982 5.935 \n 1.000 1.000]
n=5 2 2 # n, l, zeta
0.00 0.00
%endblock PAO.Basis
LatticeConstant 10 Ang
%block LatticeVectors
12.000 0.000 0.000
0.000 12.000 0.000
0.000 0.000 2.000
%endblock LatticeVectors
%block kgrid_Monkhorst_Pack
1 0 0 0
0 1 0 0
0 0 8 0
%endblock kgrid_Monkhorst_Pack
XC.functional LDA # Exchange-correlation functional
XC.authors CA # Exchange-correlation version
MeshCutoff 150 Ry # Mesh cutoff. real space mesh
# SCF options
MaxSCFIterations 200 # Maximum number of SCF iter
DM.MixingWeight 0.02 # New DM amount for next SCF cycle
DM.Tolerance 1.d-4 # Tolerance in maximum difference
# between input and output DM
DM.UseSaveDM true # to use continuation files
DM.NumberPulay 5
Diag.DivideAndConquer .false.
SolutionMethod diagon # OrderN or Diagon
ElectronicTemperature 25 meV # Temp. for Fermi smearing
SpinPolarized T #default
# MD options
#MD.TypeOfRun cg # Type of dynamics:
#MD.UseSaveCG .true. # for restarting
#MD.UseSaveXV F # atomic coords
#MD.NumCGsteps 0 # Number of CG steps for
# coordinate optimization
#MD.MaxCGDispl 0.05 Ang # Maximum atomic displacement
# in one CG step (Bohr)
#MD.MaxForceTol 0.005 eV/Ang # Tolerance in the maximum
# atomic force (Ry/Bohr)
# Atomic coordinates
AtomicCoordinatesFormat ScaledCartesian
# %block Zmatrix
#cartesian
#1 0.0000 0.0000 0.0000 1 1 1
#1 0.3535 0.3535 0.5000 1 1 1
#1 0.0000 0.0000 1.0000 1 1 1
#1 0.3535 0.3535 1.5000 1 1 1
#1 0.0000 0.0000 2.0000 1 1 1
#1 0.3535 0.3535 2.5000 1 1 1
#1 0.0000 0.0000 3.0000 0 0 0
#1 0.3535 0.3535 3.5000 0 0 0
#1 0.0000 0.0000 4.0000 0 0 0
#1 0.3535 0.3535 4.5000 0 0 0
# %endblock Zmatrix
%block AtomicCoordinatesAndAtomicSpecies
0.0000 0.0000 0.000 1
0.0000 0.0000 1.000 1
%endblock AtomicCoordinatesAndAtomicSpecies
#%block GeometryConstraints
#position from 1 to 4
#%endblock GeometryConstraints
=================================================================
My output file(parts):
At first SIESTA takes valence configuration from .psf file,
as was in .inp file.
========================================================
Reading pseudopotential information in formatted form from Pt.LDA.psf
Pseudopotential generated from an atomic spin-polarized calculation
Valence configuration for pseudopotential generation:
6s(1.00,0.00) rc: 2.32
6p(0.00,0.00) rc: 2.47
5d(5.00,4.00) rc: 1.23
5f(0.00,0.00) rc: 2.32
For Pt.LDA, standard SIESTA heuristics set lmxkb to 3
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
Warning: Empty PAO shell. l = 1
Will have a KB projector anyway...
==========================================================
than SIESTA writes as though it takes another configuration
with 10 electrons on d-state
===========================================================
atm_pop: Valence configuration (for local Pseudopot. screening):
6s( 0.00)
6p( 0.00)
5d(10.00)
Vna: chval, zval: 10.00000 10.00000
Vna: Cut-off radius for the neutral-atom potential: 4.341778
comcore: Pseudo-core radius Rcore= 4.234578
============================================================
and than that shows absence of magnetic moment after calculation
===================================================================
Species: Pt.LDA
Atom Qatom Qorb
6s 6s 5dxy 5dyz 5dz2 5dxz 5dx2-y2 5dxy
5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz 6Ppx
1 5.000 0.062 -0.006 1.129 1.129 1.130 1.129 1.130 -0.141
-0.141 -0.141 -0.141 -0.141 0.000 0.000 0.000
2 5.000 0.062 -0.006 1.129 1.129 1.130 1.129 1.130 -0.141
-0.141 -0.141 -0.141 -0.141 0.000 0.000 0.000
mulliken: Qtot = 10.000
mulliken: Spin DOWN
Species: Pt.LDA
Atom Qatom Qorb
6s 6s 5dxy 5dyz 5dz2 5dxz 5dx2-y2 5dxy
5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz 6Ppx
1 5.000 0.062 -0.006 1.129 1.129 1.130 1.129 1.130 -0.141
-0.141 -0.141 -0.141 -0.141 0.000 0.000 0.000
2 5.000 0.062 -0.006 1.129 1.129 1.130 1.129 1.130 -0.141
-0.141 -0.141 -0.141 -0.141 0.000 0.000 0.000
mulliken: Qtot = 10.000
=========================================================================
