SystemName             emol
SystemLabel            emol
NumberOfAtoms           54
NumberOfSpecies         4
%block ChemicalSpeciesLabel
   1    6    C
   2    1    H
   3    7    N
   4   16    S
%endblock ChemicalSpeciesLabel
###########################################
#               PAO
###########################################
%block PAO.BasisSizes
   C     DZP 
   H     DZP 
   N     DZP 
   S     DZP 
%endblock PAO.BasisSizes
PAO.BasisType           split
PAO.EnergyShift         150 meV
###########################################
#lattice vectors and coordinates and k-points
###########################################
LatticeConstant         1.000 Ang
%block LatticeVectors
            40.000000      0.00000       0.00000
       0.00000      40.000000       0.00000
       0.00000       0.00000      40.000000
%endblock LatticeVectors
AtomicCoordinatesFormat  Ang
%block AtomicCoordinatesAndAtomicSpecies
      0.740000      10.247000       8.818000        1        C
      0.620000       8.860000       8.933000        1        C
     -0.383000      11.094000       8.860000        1        C
     -0.633000       8.265000       9.157000        1        C
     -1.682000      10.496000       8.902000        1        C
     -1.784000       9.093000       9.134000        1        C
     -2.826000      11.269000       8.659000        3        N
     -4.078000      10.949000       9.189000        1        C
     -3.331000       8.273000       9.269000        4        S
     -4.414000       9.616000       9.549000        1        C
     -5.060000      11.955000       9.345000        1        C
     -6.327000      11.643000       9.836000        1        C
     -5.695000       9.315000      10.049000        1        C
     -6.651000      10.321000      10.189000        1        C
     -2.778000      12.386000       7.711000        1        C
     -0.744000       6.805000       9.395000        1        C
     -0.216000       5.886000       8.466000        1        C
     -1.347000       6.303000      10.573000        1        C
     -0.306000       4.508000       8.681000        1        C
     -1.423000       4.934000      10.805000        1        C
     -0.914000       4.014000       9.856000        1        C
     -0.188000      12.554000       8.966000        1        C
     -0.887000      13.298000       9.943000        1        C
      0.737000      13.237000       8.142000        1        C
     -0.694000      14.673000      10.089000        1        C
      0.932000      14.608000       8.276000        1        C
      0.221000      15.349000       9.251000        1        C
      0.573000      17.062000       9.312000        4        S
     -1.107000       2.323000      10.267000        4        S
     -0.447000      17.665000      10.677000        1        C
     -0.417000       1.451000       8.844000        1        C
      1.738000      10.705000       8.782000        2        H
      1.519000       8.228000       8.944000        2        H
     -4.815000      12.997000       9.103000        2        H
     -7.069000      12.443000       9.957000        2        H
     -5.930000       8.276000      10.319000        2        H
     -7.649000      10.078000      10.576000        2        H
     -1.871000      12.293000       7.090000        2        H
     -2.748000      13.377000       8.204000        2        H
     -3.673000      12.322000       7.063000        2        H
      0.246000       6.260000       7.541000        2        H
     -1.732000       7.004000      11.329000        2        H
      0.094000       3.820000       7.926000        2        H
     -1.878000       4.555000      11.732000        2        H
     -1.581000      12.776000      10.620000        2        H
      1.283000      12.686000       7.363000        2        H
     -1.244000      15.212000      10.870000        2        H
      1.642000      15.130000       7.617000        2        H
     -1.526000      17.534000      10.474000        2        H
     -0.168000      17.188000      11.634000        2        H
     -0.233000      18.746000      10.748000        2        H
      0.659000       1.665000       8.716000        2        H
     -0.975000       1.681000       7.918000        2        H
     -0.537000       0.376000       9.071000        2        H
%endblock AtomicCoordinatesAndAtomicSpecies
%block kgrid_Monkhorst_Pack
   1     0     0   0.0
   0     1      0   0.0
   0     0     1   0.0
%endblock kgrid_Monkhorst_Pack
#NetCharge 1
###########################################
#  Molecular Dynamics
###########################################
MD.VariableCell         F
MD.TypeOfRun            CG
MD.NumCGsteps           1000
MD.MaxCGDispl           0.05  Ang
MD.MaxForceTol          0.02 eV/Ang
MD.UseSaveXV            F
###########################################
#      Density Matrix
###########################################
DM.UseSaveDM            F
MaxSCFIterations        500
DM.MixingWeight         0.05
DM.NumberPulay          4
DM.Tolerance            1.d-4
###########################################
#      other parameters
###########################################
SolutionMethod          diagon
MeshCutoff              200 Ry
xc.functional           GGA
xc.authors              PBE
ElectronicTemperature   300 K
###########################################
#      Band Structures
###########################################
# %block BandLines
#    1         0.00000         0.00000         0.00000
# 1000         0.00000         0.00000         0.00000
# %endblock BandLines
###########################################
#      fixing atoms
###########################################
#%block GeometryConstraints
#position from  1  to  21
#position from  -1  to  -21
#%endblock GeometryConstraints
###########################################
#Applying external electric field
###########################################
#%block ExternalElectricField
#        0.00000         0.00000            -0.50000  V/Ang
#%endblock ExternalElectricField
#SlabDipoleCorrection        T
##########################################
#   Spin Setting
###########################################
SpinPolarized            F
#%block DM.InitSpin
#       83 +
#       85 +
#       86 +
#%endblock DM.InitSpin
###########################################
#     LDOS & WFS           
###########################################
#%block LocalDensityOfStates
#  -5.2 -4.0      eV
#%endblock LocalDensityOfStates
# The complete set of wavefunctions will be written to emol.fullBZ.WFSX
#COOP.write              T
# To generate .PLD .DIM files for wavefunctions and chardensity plotting.
#WriteDenchar            T
#WFS.Energy.Min    -6.0 eV     # narrowing the range of wavefunctions.
#WFS.Energy.Max    -1.0 eV
#WriteWaveFunctions      T
###########################################
#Output parameters switches
###########################################
WriteMullikenPop        1
WriteVoronoiPop         T
WriteEigenvalues        F
SaveHS                  T
WriteCoorXmol           T
WriteCoorStep           T
WriteMDXmol             T
