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>
Total energy calculation with different lattice symmetries
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Total energy calculation with different lattice symmetries
Last edited by opvu on Thu Jun 22, 2006 1:41 pm, edited 1 time in total.
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Total energy calculation with different lattice symmetries
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/
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.