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小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » 【求助】CASTEP中关于原子固定的问题
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vegalew

金虫 (小有名气)

[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
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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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1楼 2008-01-25 13:11:43
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buble

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zzgyb(金币+2,VIP+0):谢谢您的帮助，欢迎您常来计算模拟版！
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.
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2楼2008-01-25 14:26:51
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buble

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仅固定相对坐标就可以，
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3楼2008-01-25 15:16:59
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vegalew

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谢谢楼上的 经过测试已经成功
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4楼2008-01-31 16:54:43
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