Using the POSCAR for cell volume
Posted: Wed Aug 22, 2012 12:05 am
I am trying to run a calculation where I input a negative value in the POSCAR file in place of the lattice parameter to specify cell volume (as stated in the vasp manual). When I do this, the atoms are much too far apart. I found a similar case in the hands-on tutorial (IV) where they do this for fcc nickel, but even when I use the exact POSCAR they have, the atom spacing is much further than typical fcc Ni spacing. Has anyone encountered this problem? I have tried using both direct and cartesian coordinates with no change. Here is my POSCAR file:
Barium Oxide
-177.504
1 0 0
0 1 0
0 0 1
4 4
cart
0 0 0
0.5 0 0.5
0 0.5 0.5
0.5 0.5 0
0.5 0 0
0 0.5 0
0 0 0.5
0.5 0.5 0.5
The volume I'm using here is for a cubic cell with a lattice constant of a = 5.62 A, where V = a^3.
Barium Oxide
-177.504
1 0 0
0 1 0
0 0 1
4 4
cart
0 0 0
0.5 0 0.5
0 0.5 0.5
0.5 0.5 0
0.5 0 0
0 0.5 0
0 0 0.5
0.5 0.5 0.5
The volume I'm using here is for a cubic cell with a lattice constant of a = 5.62 A, where V = a^3.