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yangxuezhang

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注册: 2012-09-01
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专业: 凝聚态物性I:结构、力学和

[求助] siesta怎么设置k点

哪位高手帮忙讲解一下怎么设置k点，kgrid_cutoff和kgrid_Monkhorst_Pack都希望能说一下，kgrid_cutoff可以结合下面的例子讲一下
SystemName Magnesium Oxide Crystal # Descriptive name of the system
SystemLabel          MgO          # Short name for naming files

NumberOfAtoms          2          # Number of atoms
NumberOfSpecies       2          # Number of species

%block Chemical_Species_Label
  1 12 Mg
  2 8 O
%endblock Chemical_Species_Label

PAO.BasisSize    SZ

# Lattice, coordinates, k-sampling

AtomicCoordinatesFormat ScaledCartesian # Format for coordinates
AtomicCoorFormatOut    Ang

%block AtomicCoordinatesAndAtomicSpecies
.000 .000 .000 1
.500 .500 .500 2
%endblock AtomicCoordinatesAndAtomicSpecies

LatticeConstant    4.10 Ang

%block LatticeVectors
  0.000  0.500  0.500
  0.500  0.000  0.500
  0.500  0.500  0.000
%endblock LatticeVectors

kgrid_cutoff       7. Ang

............

[ Last edited by yangxuezhang on 2012-10-8 at 20:06 ]

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