Author Topic: Internal Parameters of an atom in a structure  (Read 2776 times)

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Offline Inaoton

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Internal Parameters of an atom in a structure
« on: July 7, 2017, 12:41 »
Sir
              I have done ion relaxation (using Optimizer) on a structure consisting of seven atoms(Zn-1,Al-2, Te-4). During this i have constrained the positions of Zn and Al. There are four atoms of Te. The position of Te i have given is 8g(0.25,0.25,.125) . Now i want to get the position of Te(x,y,z) after relaxation. I got the coordinates of four atoms but how can i represent this in Wyckoff position?
                           [[ 0.   ,  0.   ,  0.   ],
                          [ 0.5  ,  0.5  ,  0.   ],
                          [ 0.75 ,  0.25 ,  0.5  ],
                          [ 0.875,  0.875,  0.5  ],
                          [ 0.625,  0.125,  0.   ],
                          [ 0.375,  0.375,  0.5  ],
                          [ 0.125,  0.625,  0.   ]]
After ion relaxation.

[0.00000  0.00000  0.00000
 0.50000  0.50000  0.00000
 0.75000  0.25000  0.50000
 0.89913  0.86521  0.49764
 0.59851  0.10087 -0.03393
 0.36757  0.40149  0.50236
 0.13479  0.63243  0.03393]
« Last Edit: July 7, 2017, 12:47 by Rishikanta »

Offline Ulrik G. Vej-Hansen

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Re: Internal Parameters of an atom in a structure
« Reply #1 on: July 7, 2017, 13:36 »
As you have only constrained some atoms, and otherwise allowed the optimization to break the symmetries, I do not think Wyckoff positions make sense anymore. They are tied directly to the symmetries of the space group, which are not necessarily there anymore.