[Pw_forum] changing total energy due to changing ibrav

[Lorenzo Paulatto]

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.

bests

-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
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