24小时热门版块排行榜

返回列表

天地逍遥

铁虫 (初入文坛)

应助: 0 (幼儿园)
金币: 16.5
帖子: 22
在线: 63小时
虫号: 1884336
注册: 2012-07-09

[求助] lammps生成结构以及siesta参数设置问题

大家好，我想做一个铜电极，
（1）我用lammps直接生成的16个原子坐标，我用matlab做出的图看起来到没啥问题，只是不知道能否直接输入到siseta里面，向大家请教。
units metal
boundary       p p p
atom_style atomic

lattice       fcc 3.615 orient x -1 1 0 orient y -1 -1 2 orient z 1 1 1

region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box

pair_style eam/alloy
pair_coeff * * Cu_mishin1.eam.alloy Cu
write_restart lower_sort.data
##############################################
##############################################
（2）然后用siesta来直接优化，不知道哪里的设置问题，我的优化过程花了很长时间，而且优化后的原子坐标改变很大，这里是不是结构出问题了呀，按照guangping兄弟的建议我得Kpoints再反复尝试中，除了Kpoints我哪里的参数设置还需要改一下呀。求助求助呀。。

SystemName  bulk
SystemLabel bulk

==================================================
==================================================
# SPECIES AND BASIS

# Number of species
NumberOfSpecies 1
%block ChemicalSpeciesLabel
  1  29 Cu
%endblock ChemicalSpeciesLabel

PAO.BasisType split
PAO.BasisSize SZP
PAO.EnergyShift 50 meV

==================================================
==================================================
# K-points

%block kgrid_Monkhorst_Pack
6 0 0 0.0
0 6 0 0.0
0 0 1 0.5
%endblock kgrid_Monkhorst_Pack

==================================================
==================================================
# UNIT CELL
LatticeConstant    1 Ang
%block LatticeVectors
5.11238 0             0
0       5.90327       0
0          0          6.26136
%endblock LatticeVectors
# Atomic coordinates
NumberOfAtoms 16
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
  2.5562  0.0000  0.0000    1
  1.2781  2.2137  0.0000    1
  3.8343  2.2137  0.0000    1
  0.0000  0.0000  0.0000    1
  1.2781  0.7379  2.0871    1
  3.8343  0.7379  2.0871    1
  0.0000  4.4275  0.0000    1
  2.5562  4.4275  0.0000    1
  2.5562  2.9516  2.0871    1
  1.2781  5.1654  2.0871    1
  3.8343  5.1654  2.0871    1
  0.0000  2.9516  2.0871    1
  0.0000  1.4758  4.1742    1
  1.2781  3.6895  4.1742    1
  3.8343  3.6895  4.1742    1
  2.5562  1.4758  4.1742    1
%endblock AtomicCoordinatesAndAtomicSpecies

==================================================
==================================================
# General variables

ElectronicTemperature  300 K
OccupationFunction MP
MeshCutoff          350. Ry
xc.functional       LDA          # Exchange-correlation functional
xc.authors          CA
SpinPolarized .false.

==================================================
==================================================
SolutionMethod Diagon

==================================================
==================================================
# SCF variables

DM.MixSCF1 T
MaxSCFIterations    300          # Maximum number of SCF iter
DM.MixingWeight    0.01       # New DM amount for next SCF cycle
DM.Tolerance       1.d-4       # Tolerance in maximum difference
DM.UseSaveDM       true       # to use continuation files
DM.NumberPulay       3
DM.NumberKick       50
DM.KickMixingWeight 0.05
Diag.DivideAndConquer    no

==================================================
==================================================
# MD variables

MD.FinalTimeStep 1
MD.TypeOfRun CG
MD.NumCGsteps      100
MD.UseSaveXV       .true.
MD.VariableCell .true.

=================================================
=================================================

==================================================
==================================================
# Output variables

WriteMullikenPop             1
WriteBands                   .false.
#SaveRho                      .true.
#SaveDeltaRho                   .true.
SaveHS                         .false.
#SaveElectrostaticPotential    .true.
#SaveTotalPotential             .true.
#SaveIonicCharge .true.
#SaveTotalCharge .true.
WriteCoorXmol                .true.
WriteMDXmol                   .true.  #animation created
WriteMDhistory                .false.
#WriteEigenvalues             yes

==================================================
==================================================

[ Last edited by 天地逍遥 on 2012-7-10 at 07:52 ]

回复此楼