Total energy calculation with different lattice symmetries

Queries about input and output files, running specific calculations, etc.


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opvu
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Total energy calculation with different lattice symmetries

#1 Post by opvu » Thu Jun 22, 2006 1:41 pm

Dear vasp users,

I want to calculate groundstate structure of tetragonal-BaTiO3 and rhombohedral-BaTiO3

But I don't know how to set the unit cell in tetragonal phase or rhombohedral phase.

Whether it is right or not that:
We set the lattice symmetry in the POSCAR via atomic positions?

thanks very much!

<span class='smallblacktext'>[ Edited ]</span>
Last edited by opvu on Thu Jun 22, 2006 1:41 pm, edited 1 time in total.

Veronika
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Total energy calculation with different lattice symmetries

#2 Post by Veronika » Fri Jun 23, 2006 6:58 am

First read the manual. You define your cell via the POSCAR file
http://cms.mpi.univie.ac.at/vasp/vasp/node63.html

If you still need to know how to set it up you can have a look here:
http://cst-www.nrl.navy.mil/lattice/
Last edited by Veronika on Fri Jun 23, 2006 6:58 am, edited 1 time in total.

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