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minmin_0082003

金虫 (正式写手)

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1ST强帖: 1
应助: 2 (幼儿园)
贵宾: 0.08
金币: 921.3
散金: 149
帖子: 910
在线: 218.4小时
虫号: 366989
注册: 2007-05-10
性别: MM
专业: 凝聚态物性I:结构、力学和

[交流] 【求助】吸附的分子又分解了，而且还不收敛，郁闷了，到底哪里错了

输入文件
NumberOfAtoms 33

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 SZ
PAO.EnergyShift 200 meV

LatticeConstant 8.6514 Ang

%block Latticeparameters
   1  1  3.128 90. 90. 120.
%endblock

AtomicCoordinatesFormat Ang

%block AtomicCoordinatesAndAtomicSpecies
  0.00000000 0.00000000 2.35460760 1
  1.44189679 0.83247950 0.00000000 1
  2.88379359 0.00000000 2.35460760 1
  4.32569038 0.83247950 0.00000000 1
  5.76758717 0.00000000 2.35460760 1
  7.20948396 0.83247950 0.00000000 1
-1.44189679 2.49743850 2.35460760 1
  0.00000000 3.32991801 0.00000000 1
  1.44189679 2.49743850 2.35460760 1
  2.88379359 3.32991801 0.00000000 1
  4.32569038 2.49743850 2.35460760 1
  5.76758717 3.32991801 0.00000000 1
-2.88379359 4.99487701 2.35460760 1
-1.44189679 5.82735651 0.00000000 1
  0.00000000 4.99487701 2.35460760 1
  1.44189679 5.82735651 0.00000000 1
  2.88379359 4.99487701 2.35460760 1
  4.32569038 5.82735651 0.00000000 1
  1.79669955 2.39693886 4.45247644 3
  1.97925927 2.34181771 5.59667128 4
  3.46881163 2.27267535 7.62901694 3
  4.32556961 2.32798369 6.97379283 2
  3.65112312 2.20500939 9.01545892 3
  4.64846405 2.20797205 9.42973770 2
  2.54058155 2.13331871 9.86487387 3
  1.24763727 2.12943163 9.32779258 3
  0.39087933 2.07412329 9.98301668 2
  1.06534096 2.19719237 7.94137912 3
  0.06798500 2.19413491 7.52707179 2
  2.17597398 2.26874631 7.09201869 3
  2.73715882 2.06026474 11.36024020 4
  1.77718841 1.99830441 12.09429137 5
  3.85452871 2.06370875 11.82451839 5
%endblock AtomicCoordinatesAndAtomicSpecies

%block GeometryConstraints
position 1
position  4
position  6
position  8
position  10
position  12
position  14
position  16
position  18
%endblock GeometryConstraints
kgrid_cutoff          30 Ang
%block kgrid_Monkhorst_pack
5 0 0 0.0
0 5 0 0.0
0 0 1 0.0
%endblock

XC.functional GGA
XC.authors    PBE

MeshCutoff             450 Ry
MaxSCFIterations       150
DM.NumberPulay 8
DM.NumberKick          15
DM.MixingWeight    0.001
DM.tolerance    5.d-5
SolutionMethod  diagon
ElectronicTemperature 100 K
MD.TypeOfRun          CG
MD.NumCGsteps    800
MD.MaxCGDispl          0.1 Ang
MD.MaxForceTol  0.003 eV/Ang
PAO.energy shift 50 meV
DM.AllowReuse             .true. # .true. is default
DM.AllowExtrapolation    .false. # .true. is default
DM.UseSaveDM             .false. # .false. is default
MD.UseSaveXV             .false.    # .false. is default

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

输出结构如下
  79    0.000000    0.000000    2.354608
  79    1.477225    0.843030 -0.278061
  79    2.896309 -0.025734    2.733369
  79    4.325690    0.832480    0.000000
  79    5.766163 -0.004577    2.765347
  79    7.209484    0.832480    0.000000
  79 -1.494599    2.500183    2.745271
  79    0.000000    3.329918    0.000000
  79    1.311405    2.540214    2.241525
  79    2.883794    3.329918    0.000000
  79    4.368079    2.492884    2.746128
  79    5.767587    3.329918    0.000000
  79 -2.885823    4.999363    2.762316
  79 -1.441897    5.827357    0.000000
  79 -0.018963    5.041639    2.738072
  79    1.441897    5.827357    0.000000
  79    2.902356    5.043507    2.739694
  79    4.325690    5.827357    0.000000
6    1.883956    2.365830    4.387311
7    1.945563    2.347358    5.485790
6    3.612296    2.278235    7.604465
1    4.584955    2.348022    6.731806
6    3.828853    2.211916    8.967603
1    4.907387    2.203624    9.650012
6    2.546443    2.134439    9.859743
6    1.100608    2.124144    9.353928
1    0.182998    2.057351 10.210496
6    0.908787    2.191538    7.968062
1 -0.207907    2.193948    7.409203
6    2.172007    2.269452    7.078789
7    2.724494    2.049535 11.577601
8    1.456706    1.981410 12.252734
8    4.204885    2.069137 11.891022

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