Hi, Thank you for your advice. When I use %block DM.InitSpin to set a initial spin, I add: %block DM.InitSpin 7 + 90. 0. %endblock DM.InitSpin
it seems that the direction will be fixed at angle 90 during optimization--- the direction will not optimize itself. So in noncollinear calculation, we have to compare energy of all sort of spin angle, and we cannot let the spin direction optimized itself? Thank you and look forward to advice Sincerely Menghao Wu 2011/1/23 Lucas Fernandez Seivane <[email protected]>: > 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 >
