Hello,
Iam trying to find out the atomic positions using vesta . I can easily find the atomic positions by every-time clicking on the atom , but is there any way to extract all the atomic positions as output in VESTA
Hi! The easiest way is to click File -> Export Data -> XYZ file (*.xyz)
As an output you will get a readable file (you can use notepad to open it) having the structure: Atomic Symbol X Y Z coordinates.
Good luck!
Aram, I have done with your suggestion. It works to extract all the position. Is that in Angstrom unit?
The coordinates can be used to build a POSCAR (direct or cartesian coordinates), a xyz, or a cif-file.
Additionally, we can save as as VASP input to extract all the atomic coordinates for VASP input itself or Quantum ESPRESSO for all coordinates in a certain space group.
As example, we have
Zn 1/3 2/3 z
O 2/3 1/3 0
We would have 2 Zn sites and 2 O sites.
Dear all,
I have a problem about saving in .xyz and .vasp formats. When saving in .xyz format I got more atoms than .vasp format. I am confused. How do I remove these additional atoms.
Thanks in advance
Hi all,
Let me add one thing. Before export in .xyz format you must not have to save atoms which are outside the boundary. When you open your .vasp file some additional atoms you will able to see because of periodicity. So, when you export in .xyz format you must have to remove this by clicking on edit>bonds>do not search atoms outside the boundary. Now you will get what you want.
Sasthi Mandal I am still getting extra atoms in xyz format. Any solution?
Maitrayee Ghosh The problem arises when you have atoms on the corner of the box. I think you better use ovito to save your structure.
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