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星愿9997

银虫 (小有名气)

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虫号: 1423352
注册: 2011-09-30
性别: MM
专业: 化工系统工程

[求助] 求助用siesta计算COHP

因为我一直用vasp计算的，只是想用siesta补算COHP性质，所以对siesta这个软件不太了解，诚恳希望大家能够帮忙！
我现在设置基本按照例子中的基本设置设的，COHP是用siesta算完再用mprop这个程序算的。可做出的COHP图和用vasp做的DOS图差太多，根本对不上。。想问问是什么原因。我的输入文件是否有问题。
我的输入文件fdf是：
SystemName    I4/mcm K3ZnH5 GGA # Descriptive name of the system
SystemLabel          K3ZnH5

# Species and atoms

NumberOfSpecies       3
NumberOfAtoms       36
%block ChemicalSpeciesLabel
1 1  H
2 19  K
3 30  Zn
%endblock ChemicalSpeciesLabel

COOP.Write T
#WFS.EnergyMax 10.0 eV
####Diag.ParallelOverK T

# Basis

PAO.EnergyShift       0.137 eV
PAO.BasisSize       DZP
#PAO.BasisType       split
#PAO.SplitNorm       0.150000

LatticeConstant    1.0 Ang

%block LatticeVectors
7.612020 0.000000 0.000000
0.000000 7.612020 0.000000
0.000000 0.000000  11.213250
%endblock LatticeVectors

MeshCutoff       100.000000 Ry

xc.functional       GGA          # Exchange-correlation functional
xc.authors          PBE          # Exchange-correlation version

SpinPolarized       False       # Logical parameters are: yes or no

MeshCutoff          150. Ry       # Mesh cutoff. real space mesh

# SCF options
MaxSCFIterations    40          # Maximum number of SCF iter
DM.MixingWeight    0.1          # New DM amount for next SCF cycle
DM.Tolerance       1.d-3       # Tolerance in maximum difference
                                 # between input and output DM
DM.UseSaveDM       true       # to use continuation files
DM.NumberBroyden       3          # Broyden mixing

SolutionMethod       diagon       # OrderN or Diagon
#ElectronicTemperature  25meV    # Temp. for Fermi smearing

# MD options

MD.TypeOfRun          cg          # Type of dynamics:
MD.NumCGsteps          0          # Number of CG steps for

AtomicCoordinatesFormat    Fractional
%block AtomicCoordinatesAndAtomicSpecies
  0.1242926376500364  0.6242926376500364  0.1617964752489627  1
  0.8757073623499636  0.3757073623499636  0.1617964752489627  1
  0.3757073623499636  0.1242926376500364  0.1617964752489627  1
  0.8757073623499636  0.6242926376500364  0.6617964752489627  1
  0.6242926376500364  0.8757073623499636  0.1617964752489627  1
  0.8757073623499636  0.6242926376500364  0.3382035247510373  1
  0.1242926376500364  0.3757073623499636  0.3382035247510373  1
  0.6242926376500364  0.1242926376500364  0.3382035247510373  1
  0.3757073623499636  0.8757073623499636  0.3382035247510373  1
  0.8757073623499636  0.3757073623499636  0.8382035247510373  1
  0.1242926376500364  0.6242926376500364  0.8382035247510373  1
  0.6242926376500364  0.8757073623499636  0.8382035247510373  1
  0.3757073623499636  0.1242926376500364  0.8382035247510373  1
  0.1242926376500364  0.3757073623499636  0.6617964752489627  1
  0.3757073623499636  0.8757073623499636  0.6617964752489627  1
  0.6242926376500364  0.1242926376500364  0.6617964752489627  1
  0.0000000000000000  0.0000000000000000  0.0000000000000000  1
  0.5000000000000000  0.5000000000000000  0.5000000000000000  1
  0.0000000000000000  0.0000000000000000  0.5000000000000000  1
  0.5000000000000000  0.5000000000000000  0.0000000000000000  1
  0.6809470143038610  0.1809470143038610  0.0000000000000000  2
  0.3190529856961390  0.8190529856961390  0.0000000000000000  2
  0.8190529856961390  0.6809470143038610  0.0000000000000000  2
  0.1809470143038610  0.3190529856961390  0.0000000000000000  2
  0.6809470143038610  0.8190529856961390  0.5000000000000000  2
  0.3190529856961390  0.1809470143038610  0.5000000000000000  2
  0.1809470143038610  0.6809470143038610  0.5000000000000000  2
  0.8190529856961390  0.3190529856961390  0.5000000000000000  2
  0.0000000000000000  0.0000000000000000  0.2500000000000000  2
  0.5000000000000000  0.5000000000000000  0.7500000000000000  2
  0.0000000000000000  0.0000000000000000  0.7500000000000000  2
  0.5000000000000000  0.5000000000000000  0.2500000000000000  2
  0.0000000000000000  0.5000000000000000  0.2500000000000000  3
  0.5000000000000000  0.0000000000000000  0.2500000000000000  3
  0.0000000000000000  0.5000000000000000  0.7500000000000000  3
  0.5000000000000000  0.0000000000000000  0.7500000000000000  3
%endblock AtomicCoordinatesAndAtomicSpecies
下面是用siesta做的COHP和vasp做的DOS图。

COHP

DOS

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