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Is it possible to fix some atoms in the geometry optimization ?

April 26, 2017atoms Fix geometry optimization possible

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Is it possible to fix some atoms in the geometry optimization ?

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Yes, you can fix some atoms during the geometry optimization. The SYMBOL file contains the following lines 1.0 1 1 1 corresponding to each atom. The numbers 1(0) 1(0) 1(0) allow the atom to move(remain fixed) along x,y, and z directions according to the forces.