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

[Sin]

Ok, I solved the problem.

The problem was in the code of SMEAGOL.
In the file siesta.F there was an error in the calling of subroutine 
"initdm".
parameter "nspin+2*SpinOrbit" must be replaced to "nspin", because nspin 
is equal 4, when noncolinear regime is ON. But after
"nspin+2*SpinOrbit" input parameter of "initdm" was become equal 6. So 
this is the source of the error.




On 05/24/2012 06:15 PM, Sin wrote:
> 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
>
> =========================================================
>
>
>
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