Dear isivkov, You use SpinPolarized T #default but I don't see if you ever made spin up different from spin down (by InitSpin or otherwise). By default, they start equal and remain equal.
Moreover: I don't see that you defined AtomicCoordinatesFormat so it must be Bohr by default? - then you probably have Pt2 dimers at 1 Bohr distance, separated by 20 Ang. In addition, i seems weird to construct an empty box of 120 Ang size (in X and Y dimensions), but this has nothing to do with the magnetism issue. Best regards Andrei Postnikov > 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 > ========================================================================= > > >
