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lu_wei07

银虫 (小有名气)

应助: 28 (小学生)
金币: 761.8
红花: 8
帖子: 215
在线: 107.4小时
虫号: 1409099
注册: 2011-09-20
性别: GG
专业: 凝聚态物性 II ：电子结构

[求助] Co 自旋

在计算掺杂Co 的石墨烯的时候，明明自旋不简并，可是在算出的能带，或者LDOS
时候，ispin=1,请问到底哪边出问题了，或者输入文件哪里错了
SystemName       gnr
SystemLabel       gnr
NumberOfAtoms    141
NumberOfSpecies    2
%block ChemicalSpeciesLabel
1 6 C
2 27  Co
%endblock ChemicalSpeciesLabel

%block  PAO.BasisSizes
C    SZP
Co    SZP
%endblock PAO.BasisSizes

# PAO.BasisSize    SZP
PAO.EnergyShift    150  meV

LatticeConstant 1 Ang
%block LatticeVectors
17.052 0.000 0.000
  0.000 16.00 0.000
  0.000 0.000 22.151
%endblock LatticeVectors

#===================================
NetCharge          0
SpinPolarized    F
FixSpin          F
TotalSpin          0.0
MeshCutoff       200.0 Ry
#===================================
# Kgrid_cutoff 80.00000 Ang

%block kgrid_Monkhorst_Pack
4  0  0  0.5
0  1  0  0.5
0  0  4  0.5
%endblock kgrid_Monkhorst_Pack
bandLinesScale  ReciprocalLatticeVectors
%block BandLines
1  0.000  0.000 0.000  \Gamma
  130 0.500  0.000 0.000 \M
  100 0.500  0.000 0.500 \K
  130 0.000  0.000 0.500 \N
  100 0.000  0.000 0.000 \Gamma
  %endblock BandLines

#%block GeometryConstraints
#  position from 1 to 104
#%endblock GeometryConstraints

%block LocalDensityOfStates
  -0.15  0.15  eV
%endblock LocalDensityOfStates

  WriteCoorXmol       T
  WriteEigenvalues    T
  WriteForces       T
  WriteMullikenPop    1
  WriteKpoints
# WriteBands
#===================================
#SaveRho       T
#SaveDeltaRho T
SaveHS          T

#%block DM.InitSpin
#%endblock DM.InitSpin

XC.functional    GGA
XC.authors       PBE

MaxSCFIterations    200
DM.MixingWeight    0.10
DM.NumberPulay    10
DM.Tolerance       1.d-4
DM.UseSaveDM       F

SolutionMethod    diagon
ElectronicTemperature  100.0 K

MD.TypeOfRun       cg
MD.NumCGsteps    550
MD.MaxCGDispl       0.2  Ang
MD.MaxForceTol    0.02 eV/Ang
#MD.VariableCell  T
#MD.MaxStressTol  0.05 GPa

#MD.TypeOfRun       fc
#MD.FCDispl          0.04 Bohr
#MD.FCfirst          1
#MD.FClast          200

AtomicCoordinatesFormat  Ang
%block AtomicCoordinatesAndAtomicSpecies %endblock AtomicCoordinatesAndAtomicSpecies

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