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Viewing changes to Util/STM/ol-stm/Examples/ML-Cr/AGCR.fdf

  • Committer: Alberto Garcia
  • Date: 2019-09-02 14:09:43 UTC
  • mfrom: (427.6.323 trunk)
  • Revision ID: albertog@icmab.es-20190902140943-mzmbe1jacgefpgxw
Sync to trunk-776 (notably nc/soc wavefunction support)


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Util/STM/ol-stm/Examples/ML-Cr/AGCR.fdf
 
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############# Ag(111)/Cr ###################
 
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SystemLabel      AGCR
 
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NumberOfAtoms    3
 
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NumberOfSpecies  1
 
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%block ChemicalSpeciesLabel
 
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    1   24  Cr
 
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%endblock ChemicalSpeciesLabel
 
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LatticeConstant 5.77810 Ang
 
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%block LatticeParameters
 
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  1.000000  1.000000  3.771897  90.000000  90.000000  120.000000
 
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%endblock LatticeParameters
 
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AtomicCoordinatesFormat Ang
 
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%block AtomicCoordinatesAndAtomicSpecies
 
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0.000078        -0.000047       -0.024346       1
 
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0.000163        3.335886        0.074130        1
 
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2.889124        1.667948        -0.049784       1
 
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%endblock AtomicCoordinatesAndAtomicSpecies
 
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PAO.OldStylePolOrbs     F
 
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Restricted.Radial.Grid  F
 
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%Block PAO.Basis
 
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Cr   3
 
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n=4   0   2
 
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        0.0   0.0
 
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n=4   1   2
 
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        0.0   0.0
 
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n=3   2   2
 
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        0.0   0.0
 
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%endblock PAO.Basis
 
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%block DM.InitSpin
 
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 1 +3.73  90.0  60.0
 
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 2 +3.73  90.0 -60.0
 
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 3 +3.73  90.0 180.0
 
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%endblock DM.InitSpin
 
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Spin    SO
 
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WriteMullikenPop     1
 
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WriteForces       .true.
 
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WriteMDXmol       .true.
 
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%block kgrid_Monkhorst_Pack
 
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  15     0   0    0.0
 
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   0    15   0    0.0
 
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   0     0   1    0.0
 
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%endblock kgrid_Monkhorst_Pack
 
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BandLinesScale ReciprocalLatticeVectors
 
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%block BandLines
 
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    1  0.000  0.000  0.000  \Gamma
 
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   25  0.000  0.500  0.000  X
 
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   25  0.500  0.500  0.000  M
 
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   25  0.000  0.000  0.000  \Gamma
 
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%endblock BandLines
 
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MeshCutoff             1200. Ry        # Mesh cutoff. real space mesh 
 
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xc.functional         GGA
 
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xc.authors            PW91
 
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MaxSCFIterations      2000           # Maximum number of SCF iter
 
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DM.MixingWeight       0.004          # New DM amount for next SCF cycle
 
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DM.Tolerance          1.d-4         # Tolerance in maximum difference between input and output DM
 
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DM.NumberPulay         8
 
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DM.UseSaveDM           T            # To use continuation files
 
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SolutionMethod        diagon        # OrderN or Diagon
 
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Diag.DivideAndConquer .true.
 
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ElectronicTemperature  300 K        # Temp. for Fermi smearing
 
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MD.TypeOfRun           cg           # Type of dynamics:
 
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MD.NumCGsteps          0            # Number of CG steps for coordinate optimization
 
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%block ProjectedDensityOfStates
 
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   -10.00 4.00  0.100  1000  eV
 
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%endblock ProjectedDensityOfStates
 
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SaveTotalPotential             .true.
 
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SaveElectrostaticPotential     .true.
 
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SaveTotalCharge                .true.  
 
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SaveDeltaRho                   .true.
 
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SaveRho                        .true.
 
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WriteDenchar         T
 
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COOP.Write           T
 
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#-------------------- STM/STS section
 
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#
 
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STM.DensityUnits   Ele/Ang**3   # Units of Charge Density
 
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                                     # Ele/bohr**3
 
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                                     # Ele/Ang**3
 
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                                     # Ele/UnitCell
 
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STM.MinZ       3.1 Ang     # Minimum coordinate of the window in Z-dir
 
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STM.MaxZ       4.0 Ang     # Maximum coordinate of the window in Z-dir
 
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STM.RefZ       3.0 Ang     # Reference plane to propagate wf into vacuum
 
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STM.VacZ       4.0 Ang     # Position at which the potential is "flat"
 
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STM.Emin         -4.3 eV   # Energy window
 
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STM.Emax         -2.5 eV
 
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STM.NumberPointsX       24         # Number of points in X-axis
 
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STM.NumberPointsY       24         # Number of points in Y-axis
 
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STM.NumberPointsZ        3         # Number of points in Z-axis