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newton3915

铁杆木虫 (正式写手)

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虫号: 609189
注册: 2008-09-22
专业: 凝聚态物性 II ：电子结构

[求助] siesta 优化石墨结构

请教各位，小弟初学siesta，尝试着优化石墨的结构，发现程序运行到如下所示没多少就停了，不知什么问题
siesta: ******************** Simulation parameters ****************************
siesta:
siesta: The following are some of the parameters of the simulation.
siesta: A complete list of the parameters used, including default values,
siesta: can be found in file out.fdf
siesta:
redata: Non-Collinear-spin run          =    F
redata: SpinPolarized (Up/Down) run    =    F
redata: Number of spin components       =    1
redata: Long output                   =    F
redata: Number of Atomic Species       =       1
redata: Charge density info will appear in .RHO file
---------------------------------------------------------------------------------------------------------------------------
下面是我的fdf文件，不知道哪里出错了，希望大家点拨一下。不胜感激！
# General System Descriptors

SystemName graphite geoopt
SystemLabel graphite_opt

NumberOfAtoms 4
NumberOfSpecies 1
%block ChemicalSpeciesLabel
1  6  C
%endblock ChemicalSpeciesLabel

PAO.BasisSize DZP
PAO.EnergyShift 0.02 Ry

# Structure and K-sampling

LatticeConstant 2.46 Ang
%block LatticeVectors
  1.000  0.000  0.000
-0.500  0.866  0.000
  0.000  0.000  2.725
%endblock LatticeVectors

AtomicCoordinatesFormat Fractional
AtomicCoorFormatOut Ang
%block AtomicCoordinatesAndAtomicSpecies
  0.000  0.000  0.000  1
  0.333  0.667  0.000  1
  0.000  0.000  0.500  1
  0.667  0.333  0.500  1
%endblock AtomicCoordinatesAndAtomicSpecies

%block kgrid_Monkhorst_Pack
  12  0  0  0.5
0 12  0  0.5
0  0  4  0.5
%endblock kgrid_Monkhorst_Pack

# DFT

XC.functional LDA
XC.authors CA
SpinPolarized false
MaxSCFIterations 50
DM.MixingWeight 0.25
DM.NumberPulay 3
DM.Tolerance 1.d-4
MeshCutoff 100 Ry
SolutionMethod diagon
ElectronicTemperature 300.0 K

# MD and Relaxations

MD.TypeOfRun cg
MD.VariableCell true
MD.MaxForceTol 0.04 eV/Ang
MD.MaxStressTol 1.0 GPa
MD.NumCGsteps 200
MD.MaxCGDispl 0.2 Bohr

# Output options

WriteCoorInitial true
WriteCoorStep true
WriteForces true
WriteKpoints false
WriteEigenvalues false
Writekbands false
WriteBands false
WriteMullikenPop false
WriteWaveFunction false
WriteCoorXmol false
WriteCoorCerius false
WriteMDCoorXmol false
WriteMDhistory false
WriteMDXmol false
WriteDM true

# Options for saving/reading information

DM.UseSaveDM false
MD.UseSaveXV false
MD.UseSaveCG false
SaveRho false
SaveDeltaRho false
SaveElectrostaticPotential false
SaveTotalPotential false

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