[Smeagol-discuss] from PHD student in Augsburg

[د.محمد مصطفي]

Hi smeagol users
I read the discussion between Ivan and Xiaonhong.
when I run this case(as in discussion) I obtained strange .TRC this is
very different than Ivan get it
I don't know what is the reason ?. Fig. in attachment file
can you help me?
thank you
#
 SystemName          benzene
 SystemLabel           Aul

 NumberOfAtoms    8
 NumberOfSpecies     1

 %block ChemicalSpeciesLabel
  1 6 C
 %endblock ChemicalSpeciesLabel

 PAO.BasisSize       SZP
 PAO.EnergyShift     300 meV

 LatticeConstant    1.0   Bohr
 %block LatticeVectors
   27.0000000000  0.0000000000  0.0000000000
   0.0000000000  18.0000000000  0.0000000000
   0.0000000000  0.0000000000  19.4700000000
 %endblock LatticeVectors


 MeshCutoff          200.0 Ry

 MaxSCFIterations    80
 DM.MixingWeight      0.1
 DM.NumberPulay       1
 DM.Tolerance         1.d-6
 DM.UseSaveDM        F

 SolutionMethod       diagon
 ElectronicTemperature  25 meV

 MD.TypeOfRun         cg
 MD.NumCGsteps        0
 MD.MaxCGDispl         0.1  Ang
 MD.MaxForceTol        0.04 eV/Ang

 AtomicCoordinatesFormat Bohr
 %block AtomicCoordinatesAndAtomicSpecies
   13.5000000000  9.0000000000  0.0000000000 1
   13.5000000000  9.0000000000  2.2859047000 1
   13.5000000000  9.0000000000  4.8671548000 1
   13.5000000000  9.0000000000  7.1533347000 1
   13.5000000000  9.0000000000  9.7360403000 1
   13.5000000000  9.0000000000  12.0220410000 1
   13.5000000000  9.0000000000  14.6029025000 1
   13.5000000000  9.0000000000  16.8890719000 1
 %endblock AtomicCoordinatesAndAtomicSpecies

 SaveElectrostaticPotential  T

 %block kgrid_Monkhorst_Pack
 1 0 0   0.0
 0 1 0   0.0
 0 0 20   0.0
 %endblock kgrid_Monkhorst_Pack

 BulkTransport T
 BulkLeads LR

#
 SystemName          benzene
 SystemLabel           benzene

 NumberOfAtoms    30
 NumberOfSpecies     2

 %block ChemicalSpeciesLabel
  1 6 C
  2 1 H
 %endblock ChemicalSpeciesLabel

 PAO.BasisSize       SZP
 PAO.EnergyShift     300 meV

 LatticeConstant    1.0   Bohr
 %block LatticeVectors
   27.0000000000  0.0000000000  0.0000000000
   0.0000000000  18.0000000000  0.0000000000
   0.0000000000  0.0000000000  56.54856538
 %endblock LatticeVectors


 MeshCutoff          200.0 Ry

 MaxSCFIterations    8000
 DM.MixingWeight      0.01
 DM.NumberPulay       5
 DM.Tolerance         1.d-4
 DM.UseSaveDM        F
 DM.MixSCF1                          T
 MixHamiltonian      F
 #NumberLinearMix     4

 SolutionMethod       diagon
 ElectronicTemperature  25 meV

 MD.TypeOfRun         cg
 MD.NumCGsteps        0
 MD.MaxCGDispl         0.1  Ang
 MD.MaxForceTol        0.04 eV/Ang

 AtomicCoordinatesFormat Bohr
 %block AtomicCoordinatesAndAtomicSpecies
   13.5000000000  9.0000000000  0.0000000000 1
   13.5000000000  9.0000000000  2.2859047000 1
   13.5000000000  9.0000000000  4.8671548000 1
   13.5000000000  9.0000000000  7.1533347000 1
   13.5000000000  9.0000000000  9.7360403000 1
   13.5000000000  9.0000000000  12.0220410000 1
   13.5000000000  9.0000000000  14.6029025000 1
   13.5000000000  9.0000000000  16.8890719000 1
   13.5000000000  9.0000000000  19.4700000000 1
   13.5000000000  9.0000000000  21.7531877000 1
   13.5000000000  9.0000000000  24.4199104000 1
   15.8180875000  9.0000000000  26.1878009000 1
   17.5680899000  9.0000000000  24.6108521000 2
   11.1817067000  9.0000000000  25.6872747000 1
   9.4320393000  9.0000000000  24.6099816000 2
   15.8183374000  9.0000000000  28.3148842000 1
   17.5682682000  9.0000000000  29.3913306000 2
   11.1829912000  9.0000000000  28.3147376000 1
   9.4318671000  9.0000000000  29.3911750000 2
   13.5000000000  9.0000000000  29.5846897000 1
   13.5000000000  9.0000000000  32.2539943000 1
   13.5000000000  9.0000000000  34.5370716000 1
   13.5000000000  9.0000000000  37.0785653800 1
   13.5000000000  9.0000000000  39.3644700800 1
   13.5000000000  9.0000000000  41.9457201800 1
   13.5000000000  9.0000000000  44.2319000800 1
   13.5000000000  9.0000000000  46.8146056800 1
   13.5000000000  9.0000000000  49.1006063800 1
   13.5000000000  9.0000000000  51.6814678800 1
   13.5000000000  9.0000000000  53.9676372800 1
 %endblock AtomicCoordinatesAndAtomicSpecies

 SaveElectrostaticPotential  T

 %block kgrid_Monkhorst_Pack
 1 0 0   0.0
 0 1 0   0.0
 0 0 1   0.0
 %endblock kgrid_Monkhorst_Pack


 EMTransport              T
 NEnergReal                0
 NEnergImCircle           100
 NEnergImLine             100
 NPoles                   100
 VInitial                 0.00d0 eV
 VFinal                   0.00d0 eV
 NIVPoints                0
 Delta                    1.d-4
 EnergLowestBound        -50.00d0 eV
 NSlices                  1
 TrCoefficients                 T
 NTransmPoints            4000
 InitTransmRange          -1.0d0 Ry
 FinalTransmRange          0.0d0 Ry

 #ParallelOverK            T

 PeriodicTransp           T
 InitTransport            F
 HartreeLeadsLeft          0.000000000     Bohr
 HartreeLeadsRight        56.54856538      Bohr
 HartreeLeadsBottom       -0.57153159     eV

 WriteDMT                 T

 %block SaveBiasSteps
  0
 %endblock SaveBiasSteps


 Sigma.Method 1
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