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Siesta Version: siesta-2.0.1
Architecture  : Ifort(10.1.012)+MKL(10.0.5.025)+OpenMPI(1.2.6)@openSUSE-10.3_X86-64
Compiler flags: mpif90 -O2 -i-static

SystemLabel     work
NumberOfAtoms  1
NumberOfSpecies  1
%block ChemicalSpeciesLabel
    1     3  Li
%endblock ChemicalSpeciesLabel
PAO.BasisType    split
PAO.BasisSize   DZP
PAO.EnergyShift    0.010000 Ry
LatticeConstant 1.0 Ang
%block LatticeParameters
21.6804  23.578  15.30271078  90.000000  90.000000  90.000000
%endblock LatticeParameters
AtomicCoordinatesFormat NotScaledCartesianAng
%block AtomicCoordinatesAndAtomicSpecies
    12.605130 5.880100 8.131973                   1
%endblock AtomicCoordinatesAndAtomicSpecies

#----------------------------------------
# Energy control parameters for SCF cycles
MeshCutoff        200.0 Ry     # Energy cut-off for the planewave
%block kgrid_Monkhorst_Pack    # k mesh points for integration
1   0   0      0.500
0   1   0      0.500
0   0   1      0.500
%endblock kgrid_Monkhorst_Pack
MaxSCFIterations    300        
DM.MixingWeight      0.1     
DM.NumberPulay       10         
DM.Tolerance         1.d-4     
DM.UseSaveDM                     
SolutionMethod      diagon   
ElectronicTemperature   300 K  
XC.functional        GGA
XC.authors           PBE

SpinPolarized    .true.                   ¿ªÖ®ºóÄÜÁ¿µÍ0.3×óÓÒ
#---------------------------------------
# Control the files printed
WriteKpoints        .false.
WriteForces         .true.
WriteCoorXmol       .true.
WriteCoorCerius     .true.
WriteCoorStep       .true.
#---------------------------------------
MD.TypeOfRun         CG   
MD.NumCGsteps        300     
MD.MaxCGDispl         0.15 Ang
MD.MaxForceTol        0.010 eV/Ang
MD.VariableCell       .false.   
Diag.DivideAndConquer  .false.
************************** End of input data file *****************************

[ Last edited by wtianxing on 2013-12-16 at 15:51 ]
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