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minmin_0082003

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Originally posted by Ư²´ËÄ·½ at 2010-1-18 14:48:


MS×öµÄ¡£ °Ñµ¥°ûÀ©Õ¹³É³¬µ¥°û£¬²âÁ¿ÏÂÁ½¸öÎü¸½·Ö×ÓÖ®¼ä¾àÀë¡£Èç¹ûËûÃÇÖ®¼ä¾àÀë̫С£¬¿ÉÄܾÍÓÐÏ໥×÷Óá£

·Ç³£¸Ðл£¬ÎÒ°ÑÏÂÃæµÄÈý²ãÔ­×ӹ̶¨ÁË£¬×îºó»¹Òª½â¿ª¼ÌÐøÓÅ»¯Ò»±éÂ𣿠kgrid_cutoff    0.0 Bohr ûÓÐÉèÖÃkgrid_Monkhorst_pack¡£Ö»¼ÆËãgammaµã¡£

NumberOfAtoms           51

NumberOfSpecies 5

%block ChemicalSpeciesLabel
        1       79      Au
        2       1       H
        3       6       C
        4       7       N
        5       8       O
%endblock ChemicalSpeciesLabel

PAO.BasisType           split
PAO.BasisSize   DZP     
PAO.EnergyShift 200 meV
  
LatticeConstant   8.6514 Ang   
  
%block Latticeparameters
       1  1  3.128   90. 90. 120.
%endblock
  
AtomicCoordinatesFormat Ang     
# Default value: NotScaledCartesianBohr
#  * Bohr or NotScaledCartesianBohr
#  * Ang or NotScaledCartesianAng
#  * ScaledCartesian
#  * Fractional or ScaledByLatticeVectors
%block AtomicCoordinatesAndAtomicSpecies
  0.003996234   -0.002307227    0.999989353 1
  0.003996234   -0.002307227    8.063812162 1
  1.445893027    0.830172274    5.709204559 1
  0.003996234    1.662651776    3.354596956 1
  2.887789820   -0.002307227    0.999989353 1
  2.887789820   -0.002307227    8.063812162 1
  4.329686613    0.830172274    5.709204559 1
  2.887789820    1.662651776    3.354596956 1
  5.771583406   -0.002307227    0.999989353 1
  5.771583406   -0.002307227    8.063812162 1
  7.213480199    0.830172274    5.709204559 1
  5.771583406    1.662651776    3.354596956 1
-1.437900558    2.495131277    0.999989353 1
-1.437900558    2.495131277    8.063812162 1
  0.003996234    3.327610779    5.709204559 1
-1.437900558    4.160090280    3.354596956 1
  1.445893027    2.495131277    0.999989353 1
  1.445893027    2.495131277    8.063812162 1
  2.887789820    3.327610779    5.709204559 1
  1.445893027    4.160090280    3.354596956 1
  4.329686613    2.495131277    0.999989353 1
  4.329686613    2.495131277    8.063812162 1
  5.771583406    3.327610779    5.709204559 1
  4.329686613    4.160090280    3.354596956 1
-2.879797351    4.992569782    0.999989353 1
-2.879797351    4.992569782    8.063812162 1
-1.437900558    5.825049283    5.709204559 1
-2.879797351    6.657528785    3.354596956 1
  0.003996234    4.992569782    0.999989353 1
  0.003996234    4.992569782    8.063812162 1
  1.445893027    5.825049283    5.709204559 1
  0.003996234    6.657528785    3.354596956 1
  2.887789820    4.992569782    0.999989353 1
  2.887789820    4.992569782    8.063812162 1
  4.329686613    5.825049283    5.709204559 1
  2.887789820    6.657528785    3.354596956 1
  6.863709387   -2.478773934   14.378322217 3
  5.668403242   -2.531756860   15.098161834 3
  6.840822784   -2.522024426   12.982851457 3
  7.770774051   -2.480803597   12.422813565 2
  4.450208749   -2.627990414   14.422529723 3
  5.622628292   -2.618257980   12.307219345 3
  3.520257482   -2.669211244   14.982567615 2
  4.427322146   -2.671240905   13.027058962 3
  3.479564859   -2.746110766   12.501416086 2
  7.811466674   -2.403904073   14.903965093 2
  5.597387816   -2.665958556   10.768165229 4
  5.578320785   -2.701992284    9.605540764 3
  5.692496422   -2.486224492   16.567258945 4
  5.469941897   -1.404116075   17.109479974 5
  5.933793082   -3.532913187   17.167851556 5
%endblock AtomicCoordinatesAndAtomicSpecies
%block GeometryConstraints
Position 1
position from 3 to 5
position from 5 to 9
position from 11 to 13
position from 15 to 17
position from 19 to 21
position from 23 to 25
position from 27 to 29
position from 31 to 33
position from 35 to 36
%endblock GeometryConstraints

OptialCalculation .true.
Optical.EnergyMinimum 0 Ry
optical.energyMaximum 30 Ry
optical.broaden 0.05ev
Slabdipolecorrection .true.

kgrid_cutoff    0.0 Bohr

XC.functional   GGA
XC.authors      PBE

MeshCutoff              200 Ry
MaxSCFIterations        100
DM.NumberPulay  3
DM.NumberKick           15
SolutionMethod  diagon
MD.TypeOfRun            CG
MD.NumCGsteps     800
MD.MaxCGDispl           0.2 Ang
MD.MaxForceTol  0.02 eV/Ang
PAO.energy shift 5mRy

WriteCoorStep           .true.
WriteForces             .true.
WriteCoorXmol           .true.
WriteMDXmol             .true.
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minmin_0082003

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γîγî

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