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minmin_0082003

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[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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1楼2010-01-22 12:26:35

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

fanchen021

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★
ice_rain(金币+1):谢谢分享 1-27 18:28

给你简单生成了个VASP的POSCAR格式的坐标，你可以稍微改下。另外你这个分子比较大，3×3的表面可能有点小，lateral interaction 影响会比较大。
Au C N C H C H C H C H C N O
1.000000000000000
7.492315513494470  -4.325690378569650 0.000000000000001
0.000000000000000 8.651380757139290 0.000000000000000
  -0.000000000000000 0.000000000000000  14.354607602836101
18 1 1 1 1 1 1 2 1 1 1 1 1 2
Selective dynamics
Direct
0.222074071569498 0.111037035784749 0.000000000000000 T T T
0.333185182680609 0.333259258006971 0.164031485080153 T T T
0.555407404902831 0.111037035784749 0.000000000000000 T T T
0.666518516013942 0.333259258006971 0.164031485080153 T T T
0.888740738236165 0.111037035784749 0.000000000000000 T T T
0.999851849347275 0.333259258006971 0.164031485080153 T T T
0.222074071569498 0.444370369118082 0.000000000000000 T T T
0.333185182680609 0.666592591340304 0.164031485080153 T T T
0.555407404902831 0.444370369118082 0.000000000000000 T T T
0.666518516013942 0.666592591340304 0.164031485080153 T T T
0.888740738236165 0.444370369118082 0.000000000000000 T T T
0.999851849347275 0.666592591340304 0.164031485080153 T T T
0.222074071569498 0.777703702451416 0.000000000000000 T T T
0.333185182680609 0.999925924673638 0.164031485080153 T T T
0.555407404902831 0.777703702451416  -0.000000000000000 T T T
0.666518516013942 0.999925924673638 0.164031485080153 T T T
0.888740738236165 0.777703702451416 0.000000000000000 T T T
0.999851849347275 0.999925924673638 0.164031485080153 T T T
0.230388362214848 0.846886688666260 0.307663266664798 T T T
0.307045875199473 0.768725150766002 0.307928766992413 T T T
0.588741989191645 0.750274734436410 0.308976552854301 T T T
0.664903131083540 0.894343030402537 0.309300780959424 T T T
0.676771031510386 0.651546923623279 0.309284982668288 T T T
0.820831391286255 0.719450129928511 0.309836898562867 T T T
0.578054814387281 0.464794790500489 0.308865160650123 T T T
0.391295558854277 0.376766522746398 0.308146388321157 T T T
0.315134421487918 0.232698231750831 0.307822160129361 T T T
0.303269720279069 0.475494097167495 0.307844639715022 T T T
0.159206174090524 0.407591145132435 0.307286040924886 T T T
0.401999974129583 0.662250183259506 0.308255045526763 T T T
0.672992630817064 0.358304159781186 0.309192890934224 T T T
0.587651430980534 0.196889254717610 0.308829959865763 T T T
0.834397114682275 0.434368304899188 0.309820443162921 T T T