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vegalew

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[交流] 【求助】CASTEP中关于原子固定的问题

我优化晶体的表面的时候选择了四层原子，要固定下面两层，操作是选种要固定的原子，在Modify，Constrants里把固定XYZ选中，没有把相对坐标固定（晶格参数a，b，c也没有进行优化），但是计算的时候中间优化到18步左右中间结果里我以前固定坐标的原子动，位移有0.1 Angstrom之多，这个时候我看动了的原子的属性还是被固定的，但是和初始位置比就是动了。。。CASTEP对固定supercell的某一部分是不是要做特殊设置？请了解情况的朋友指点一下

附上.cell文件：
%BLOCK LATTICE_CART
   3.798667631509041    -3.798667631509039    -9.693431150812931
   0.000000000000000    11.396002894527120    0.000000000000000
   16.649554537140201    0.000000000000000    6.524637449348870
%ENDBLOCK LATTICE_CART

%BLOCK POSITIONS_FRAC
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
  O 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
Ti 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
Ti 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
Ti 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
Ti 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
Ti 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
Ti 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
Ti 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
Ti 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
Ti 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
Ti 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
Ti 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
Ti 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
Ti 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
Ti 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
Ti 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
Ti 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
Ti 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
Ti 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
Ti 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
Ti 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
Ti 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
Ti 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
Ti 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
Ti 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx 0.xxxxxxxxxxxxxxxx
%ENDBLOCK POSITIONS_FRAC

%BLOCK KPOINTS_LIST
0.0000000000000000 0.0000000000000000 0.0000000000000000    1.000000000000000
%ENDBLOCK KPOINTS_LIST

FIX_ALL_CELL : true

FIX_COM : false
%BLOCK IONIC_CONSTRAINTS
%ENDBLOCK IONIC_CONSTRAINTS

%BLOCK EXTERNAL_PRESSURE
0.0000000000 0.0000000000 0.0000000000
                  0.0000000000 0.0000000000
                                 0.0000000000
%ENDBLOCK EXTERNAL_PRESSURE

%BLOCK SPECIES_MASS
   O    15.9989995956
   Ti    47.9000015259
%ENDBLOCK SPECIES_MASS

%BLOCK SPECIES_POT
   O  O_00PBE.usp
   Ti  Ti_00PBE.usp
%ENDBLOCK SPECIES_POT

%BLOCK SPECIES_LCAO_STATES
   O       2
   Ti       5
%ENDBLOCK SPECIES_LCAO_STATES

[ Last edited by freshgirl on 2009-6-28 at 22:03 ]

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buble

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都需要固定，相对坐标也要固定，
CASTEP can perform geometry optimization with constraints applied. The simplest type of constraint is to fix the atom positions. In CASTEP, this means fixing the fractional coordinates of the atoms.