Hi Look for %block DM.InitSpin in the manual. You have to set magnetic seeds with that options.
regards Lucas 2011/1/24 吴梦昊 <[email protected]>: > Dear siesta users and developers： > I found siesta results of noncollinear calculation always leads to > magnetization > only in z-direction-----even I switched the directin of magnet! Has > anyone else found > something wrong with noncollinear calculation? Or something > wrong with my operation? > I put fdf file below. > I appreciate your suggestions about this > problem. > > > With best regards > Menghao Wu > > > # Output options > > WriteCoorStep > WriteMullikenPop 1 > > # Species and atoms > > NumberOfSpecies 3 > NumberOfAtoms 13 > %block ChemicalSpeciesLabel > 1 6 C > 2 25 Mn > 3 1 H > %endblock ChemicalSpeciesLabel > > # Basis > > PAO.EnergyShift 50 meV > PAO.BasisSize DZP > > > LatticeConstant 1.00 Ang > > %block LatticeVectors > 16.0000000000000000 .0000000000000000 .0000000000000000 > .0000000000000000 16.0000000000000 .0000000000000000 > .0000000000000000 .0000000000000000 3.3700000000000000 > %endblock LatticeVectors > > KgridCutoff 15. Ang > > %block BandLines > 1 0.00000 0.000000 0.000000 \Gamma > 30 0.00000 0.000000 0.500000 X > %endblock BandLines > > xc.functional LDA # Exchange-correlation functional > xc.authors CA # Exchange-correlation version > > SpinPolarized true # Logical parameters are: yes or no > NonCollinearSpin true > MeshCutoff 150. Ry # Mesh cutoff. real space mesh > > # SCF options > MaxSCFIterations 500 # Maximum number of SCF iter > DM.MixingWeight 0.1 # New DM amount for next SCF cycle > DM.Tolerance 1.d-3 # Tolerance in maximum difference > # between input and output DM > DM.UseSaveDM true # to use continuation files > DM.NumberPulay 3 > > SolutionMethod Diagon # OrderN or Diagon > ElectronicTemperature 25 K # Temp. for Fermi smearing > Diag.ParallelOverK no > # MD options > > MD.TypeOfRun cg # Type of dynamics: > MD.NumCGsteps 200 # Number of CG steps for > # coordinate optimization > MD.MaxCGDispl 0.2 Ang # Maximum atomic displacement > # in one CG step (Bohr) > MD.iMaxForceTol 0.05 eV/Ang # Tolerance in the maximum > # atomic force (Ry/Bohr) > > # Atomic coordinates > AtomicCoordinatesFormat Ang > %block AtomicCoordinatesAndAtomicSpecies > 5.984342432 3.596261950 1.908996404 1 > 4.723873840 4.285144890 1.902371284 1 > 4.684148487 5.724854135 1.895339145 1 > 7.203280667 4.354484130 1.901971703 1 > 7.163821550 5.794305040 1.894546280 1 > 5.903464827 6.482998694 1.943705236 1 > 5.944012009 5.038898651 0.232220326 2 > 6.014619027 2.505118673 1.903154742 3 > 8.166882755 3.841390919 1.895707998 3 > 3.791368128 3.717187433 1.896437188 3 > 5.873242219 7.573943296 1.950529321 3 > 8.095885216 6.362797445 1.893455905 3 > 3.720974178 6.238472443 1.894629706 3 > %endblock AtomicCoordinatesAndAtomicSpecies > > > The result always has net M in z-direction: > Total Total 21.13603 2.63240 0.000 0.000 1.491 > > > even after I switch the direction of lattice to y-axis > %block LatticeVectors > 16.0000000000000000 .0000000000000000 .0000000000000000 > .0000000000000000 3.3700000000000 .0000000000000000 > .0000000000000000 .0000000000000000 16.00000000000000 > %endblock LatticeVectors > > # Atomic coordinates > AtomicCoordinatesFormat Ang > %block AtomicCoordinatesAndAtomicSpecies > 5.984342432 1.908996404 3.596261950 1 > 4.723873840 1.902371284 4.285144890 1 > 4.684148487 1.895339145 5.724854135 1 > 7.203280667 1.901971703 4.354484130 1 > 7.163821550 1.894546280 5.794305040 1 > 5.903464827 1.943705236 6.482998694 1 > 5.944012009 0.232220326 5.038898651 2 > 6.014619027 1.903154742 2.505118673 3 > 8.166882755 1.895707998 3.841390919 3 > 3.791368128 1.896437188 3.717187433 3 > 5.873242219 1.950529321 7.573943296 3 > 8.095885216 1.893455905 6.362797445 3 > 3.720974178 1.894629706 6.238472443 3 > %endblock AtomicCoordinatesAndAtomicSpecies > -- Lucas Fernández Seivane Ph. D. Candidate Universidad de Oviedo - CINN http://condmat.uniovi.es/~quevedin http://www.researcherid.com/rid/A-8610-2008
