[Pw_forum] changing total energy due to changing ibrav

Lorenzo Paulatto lorenzo.paulatto at impmc.upmc.fr
Wed Jan 16 09:25:58 CET 2013

On 16 January 2013 02:33, Tram Bui <trambui at u.boisestate.edu> wrote:

> Dear QE Users,
>        I ran the calculation for a simple 1x1x1 unit cell SiC (zinc blend
> structure) . The calculated total energy for when ibrav=2 (two atoms per
> cell) is different from when ibrav=0 (8 atoms per cell). Would you give me
> some information on why the total energy changes?

Dear Tram,
maybe you did not use 2 sets of k-points that map perfectly from one system
to the other.


Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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