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
