Geometry Builder

Total energy, geometry optimization, DFT+U, spin....

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ljludwig
Posts: 77
Joined: Fri Jun 08, 2012 5:19 am

Geometry Builder

Post by ljludwig » Tue Aug 27, 2013 6:02 pm

Dear All:

Currently I've met a problem when the unit cell grows larger: is there a routine to build repeated atoms based on primitive cell? For example, knowing the position of all atoms in one unit cell, and then obtain the positions for other atoms in other neighbourhood unit cell? I really wish this can be done in a simple and straight or even pictorial way. Thank you very much! This can be done manually by symmetry operation, but if there is already a standard way to do it, that would be great!

Thank you again for your answer.

Cheers!

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