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SystemName          graphene
SystemLabel         graphene

NumberOfSpecies     1
NumberOfAtoms       2
%block ChemicalSpeciesLabel
1   6   C
%endblock ChemicalSpeciesLabel

PAO.BasisType   split
PAO.BasisSize     DZP
LatticeConstant    2.46000000 Ang
%block LatticeVectors
1.0000000000  0.0000000000   0.0000000000
0.5000000000  0.8660254038   0.0000000000
0.0000000000  0.0000000000  10.0000000000
%endblock LatticeVectors
AtomicCoordinatesFormat  Fractional
%block AtomicCoordinatesAndAtomicSpecies
0.0000000000 0.0000000000 0.00000000 1
0.6666666667 0.6666666667 0.00000000 1
%endblock AtomicCoordinatesAndAtomicSpecies

%block kgrid_Monkhorst_Pack
  8  0   0   0
  0  8   0   0
  0  0   1   0
%endblock kgrid_Monkhorst_Pack

XC.functional       LDA
XC.authors          CA
SpinPolarized        F

MaxSCFIterations        501
UseSaveData          F
DM.MixingWeight         0.1
DM.MixSCF1              F
DM.NumberPulay          15
DM.Tolerance            1.d-6

MeshCutoff           300.0 Ry

SolutionMethod         diagon
OccupationFunction     FD
ElectronicTemperature  10 meV

MD.TypeOfRun              CG     # Default value
MD.NumCGsteps             50     # Default value
MD.MaxCGDispl              0.2000000000     Bohr     # Default value
MD.MaxForceTol             0.1555740000E-03 Ry/Bohr     # Default value

LongOutput              F     # Default value
WriteBands              T
BandLineScale ReciprocalLatticeVectors
%block BandLines
   1  0.0000000000 0.0000000000 0.000 \Gamma
300 -0.3333333333 0.6666666667 0.000 K
300  0.0000000000 0.5000000000 0.000 M
300  0.0000000000 0.0000000000 0.000 \Gamma
%endblock BandLines

WriteMullikenPop        2
MullikenInSCF           T

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3Â¥: Originally posted by fzx2008 at 2013-04-08 15:36:24
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gap energy ÔÚ 0- 0.25 eV Ö®¼ä¶¼ËãÕý³£¡£¾ßÌå¿´Äãgraphene µÄ½á¹¹°¡¡£¡£
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4Â¥2013-04-08 15:39:18
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wring9005

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ÒýÓûØÌû:
4Â¥: Originally posted by sakuraxlp at 2013-04-08 15:39:18
gap energy ÔÚ 0- 0.25 eV Ö®¼ä¶¼ËãÕý³£¡£¾ßÌå¿´Äãgraphene µÄ½á¹¹°¡¡£¡£
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