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xueke227

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RT:ËãµÃÊÇÒ»¸öBN sheet  ²ôÒ»¸öTiÔ­×Ó ºó ÔÙÎü¸½Ò»¸öÇâÆø·Ö×ÓµÄÄ£ÐÍ
     ËãÁËÁ½´Î  Ã»Óп¼ÂÇ×ÔÐýûÓÐÊÕÁ² ÀÏʦÈüÓÈë×ÔÐýÔÙËãÒ»´Î »¹ÊÇûÓÐÊÕÁ²
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SystemName             BNSheetGGA     # Descriptive name of the system

SystemLabel            1H2TiH  # Short name for naming files



NumberOfAtoms       53

NumberOfSpecies     4



%block ChemicalSpeciesLabel

  1  5   B

  2  7   N

  3  22  Ti

  4  1   H   

%endblock ChemicalSpeciesLabel



XC.functional  GGA

XC.authors     PBE



#----------------------------------------------------------------

LatticeConstant    1 Ang   # Lattice constant alat

%block LatticeVectors               

12.55    0.0    0.0

0.0      12.55  0.00

0.0      0.0    15.00    # c=15 A for the vacuum space

%endblock LatticeVectors

#---------------------------------------------------------------

#---------------------------------------------------------------

%block kgrid_Monkhorst_Pack

1 0 0   0.0

0 1 0   0.0

0 0 1   0.0

%endblock kgrid_Monkhorst_Pack

#-----------------------------------------------------------------------

#-----------------------------------------------------------------------

# SCF options

MaxSCFIterations      100      # Maximum number of SCF iter

DM.NumberPulay         5            # One Pulay every 5 iter

DM.MixingWeight       0.25          # New DM amount for next SCF cycle

DM.Tolerance          1.d-4         # Tolerance in maximum difference

#DM.UseSaveDM          true            # to use continuae..ion files

#SolutionMethod        diagon        # OrderN or Diagon



MeshCutoff           150. Ry         # This data is powered by MS

OccupationFunction   FD

ElectronicTemperature  250 meV       # Temp. for Fermi smearing

# MD

MD.TypeOfRun         broyden

MD.NumCGsteps        16          #Please Pay Enough ATTENTION on this!!!

MD.MaxForceTol       0.05 eV/Ang

#Spined

SpinPolarized T

#------------------------------------------------------------------------

#OUTPUT OPTION

LongOutput   T

AtomicCoordinatesFormat    Ang  

%block AtomicCoordinatesAndAtomicSpecies <1H2TiH.xyz
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ifmc1234

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xueke227(½ð±Ò+2): 2011-05-04 15:33:11
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