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lionz

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虫号: 637622
注册: 2008-10-27
专业: 凝聚态物性 II ：电子结构

[交流] 【求助】Siesta 原子弛豫很慢已有1人参与

做练习，联系Ni 7层 slab的原子弛豫；放开表面前三层Z方向的坐标；用了16个进程，花了9个小时。请大家帮忙那个参数有问题，input文件如下，谢谢了：
SystemName    NiSurface_LDA  # Descriptive name of the system
SystemLabel    NiSurface          # Short name for naming files

NumberOfSpecies 1
NumberOfAtoms 28
# ------------------------------------------------------------------------------
# Output options
WriteForces    True
WriteCoorXmol    True
WriteMullikenPop  1
WriteCoorStep    True

#-------------------------------------------------------------------------------
# Species and atoms
%block ChemicalSpeciesLabel
1 28 Ni
%endblock ChemicalSpeciesLabel

# Basis
User.Basis       True

#-------------------------------------------------------------------------------
#Structure & K-Sample
LatticeConstant 1.00000  Ang

%block LatticeVectors
4.25386 0.000    0.000
0.000    4.91194 0.000
0.000    0.000    52.0317
%endblock LatticeVectors

%block kgrid_Monkhorst_Pack
  11  0 0  0.0
  0 11  0  0.0
  0 0 1  0.0
%endblock kgrid_Monkhorst_Pack
#----------------------------------------------------------------------------------
# SCF options
MaxSCFIterations    200       # 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
                                 # between input and output DM
DM.UseSaveDM       true       # to use continuation files
DM.NumberPulay       6

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

#xc function& spin
xc.functional       LDA          # Exchange-correlation functional
xc.authors          CA          # Exchange-correlation version
SpinPolarized       true       # Logical parameters are: yes or no
MeshCutoff          200. Ry       # Mesh cutoff. real space mesh
#-----------------------------------------------------------------------------------
# MD options

MD.TypeOfRun          cg          # Type of dynamics:
MD.NumCGsteps       60          # Number of CG steps for
                                 # coordinate optimization
#MD.MaxCGDispl       0.1 Ang    # Maximum atomic displacement
                                 # in one CG step (Bohr)
MD.MaxForceTol       0.04 eV/Ang  # Tolerance in the maximum
                                 # atomic force (Ry/Bohr)
#------------------------------------------------------------------------------------
# Atomic coordinates
AtomicCoordinatesFormat    Ang #Fractional
AtomicCoordinatesAndAtomicSpecies < InputNiSurface.xyz

#Relaxation
%block GeometryConstraints
position 1,2,3,6,8,9,11,12,15,16,17,20,22,23,25,26
position 4,5,7,10,13,14,18,19,21,24,27,28  1.0 0.0 0.0
position 4,5,7,10,13,14,18,19,21,24,27,28  0.0 1.0 0.0
%endblock GeometryConstraints

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