Thanks Marcos, you are right. Then, it must be the dimer issue which kills the magnetism? It would make sense to stop after some few iterations and have a look at the magnetic moments (and at the structure, e.g. the XV file, as well)
Best regards Andrei > Hi Andrei, > > Just one comment. If I'm not mistaken, the default spin polarization for > Siesta, when you don't specify anything, is that one atom is initialized > with spin up and the other down, in this case - an antiferro > configuration. > The final spin of the system could be non zero in this case, I suppose. > > Furthermore, I was checking something on Pt and Pd some days ago on the > siesta mailing list, to see what people had done, and it seems that Pt is > a > bordeline case for magnetism, when it comes to wires. Results would differ > with the use of GGA and LDA - check work by Anna Delin and Erio Tosatti on > PRL, as well as the associated comment by Simone Alexandre and Jose Soler, > and the reply to the comment by the authors of the paper. > > I just gave it a bird's eye look on the subject, and I recommend a more > careful look at the siesta mailing list and the corresponding papers. > > Best regards, > > Marcos > > On Fri, Dec 2, 2011 at 8:44 AM, <[email protected]> wrote: > >> 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 >> > ========================================================================= >> > >> > >> > >> >> >
