[Smeagol-discuss] Restarting calculation of Bulk. Problems with spin dimension in Density Matrix.

[Sin]

Dear All,

I have a system for bulk calculation using non-collinear regime 
including the spin-orbit.

When the calculation is done, I want to restart it with other direction 
of initial spin.
And I get an error:
=========================================================================
siesta:                 ==============================
                             Begin CG move =      0
                         ==============================

outcoor: Atomic coordinates (scaled):
     0.00000000    0.00000000    0.00000000   1  Pt         1
     0.00000000    1.80000000    1.00000000   1  Pt         2

superc: Internal auxiliary supercell:     1 x     1 x     7  =       7
superc: Number of atoms, orbitals, and projectors:     14   210   224

read_ldau The LDA+U method used is from Czyzky PRB 49 14211

iodm: Reading Density Matrix from files
chkdim: ERROR: In iodm, dimension nspin =       6. It must be 
exactly        4
Stopping Program

=========================================================================


I don't understand, why smeagol can not to read *.DM file. Because it is 
exactly the same as was written in previous calculation.

If i don't change the direction of spin, then there is no changes: 
"ERROR: In iodm" again.

I would be very thankful to have any help about this problem.

this is my *.fdf file:
=========================================================================

# Output options

WriteCoorStep          true

WriteMullikenPop       1

# Species and atoms

NumberOfSpecies        1
NumberOfAtoms          2

%block ChemicalSpeciesLabel
   1  78  Pt
%endblock ChemicalSpeciesLabel


%block PAO.Basis
Pt   3      0.06506
  n=6   0   2   E    35.28484     6.29031
      6.85818     5.34263
      1.00000     1.00000
  n=6   1   1   E    10.02220     2.26448
      7.56445
      1.00000
  n=5   2   2   E    30.91888     6.56288
      7.13150     5.56464
      1.00000     1.00000
%endblock PAO.Basis


LatticeConstant     1.22  Ang

%block LatticeVectors
   14.000  0.000  0.000
   0.000  14.000  0.000
   0.000  0.000  2.000
%endblock LatticeVectors

%block kgrid_Monkhorst_Pack
   3  0  0  0
   0  3  0  0
   0  0  100  0
%endblock kgrid_Monkhorst_Pack


XC.functional         LDA           # Exchange-correlation functional
XC.authors            CA            # Exchange-correlation version

MeshCutoff           300 Ry        # Mesh cutoff. real space mesh

# SCF options
MaxSCFIterations      2000           # Maximum number of SCF iter
DM.MixingWeight       0.002           # 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   50 K       # Temp. for Fermi smearing

# MD options
MD.TypeOfRun           cg           # Type of dynamics:
MD.UseSaveCG        .true.        # for restarting
MD.UseSaveXV        .true.        # atomic coords
MD.NumCGsteps          0            # Number of CG steps for

######SPIN############
SpinPolarized              T
SpinOrbit        T
NonCollinearSpin    T

%block DM.InitSpin
1 +  0. 0.
2 +  0. 0.
%endblock DM.InitSpin
######################


NeglNonOverlapInt               F
SaveElectrostaticPotential      T
SaveRho                         T           # Save the valence 
pseudocharge density

# Atomic coordinates
AtomicCoordinatesFormat ScaledCartesian



%block AtomicCoordinatesAndAtomicSpecies
0.0000 0.0000  0.000 1
0.0000 1.8000 1.000 1
%endblock AtomicCoordinatesAndAtomicSpecies


InitTransport T
BulkTransport T
BulkLeads LR

=========================================================