[Pw_forum] graphene on BN calculation

[mohamed sabri majdoub]

Dear Davide,

If I change celldim(1)=1.8897261 (in Bohr radius unit), this means that the
crystal lattice vectors are in Bohr too (same unit as alat).

Crystal lattice vectors:
    v1(1)  v1(2)  v1(3)    ... 1st lattice vector
    v2(1)  v2(2)  v2(3)    ... 2nd lattice vector
    v3(1)  v3(2)  v3(3)    ... 3rd lattice vector

In alat units if celldm(1) was specified or in a.u. otherwise.

Am I right? If yes then I need to change the following to Bohr units :

CELL_PARAMETERS
8.51980 0.00000 0.00000
0.00000 7.37600 0.00000
0.00000 0.00000 22.6120

Thanks!

On Wed, Dec 16, 2009 at 2:51 PM, Davide Ceresoli <ceresoli at mit.edu> wrote:

> Davide Ceresoli wrote:
>  > (1.8897261 = 1/0.052917721).
> I meant: (1.8897261 = 1/0.52917721).
>
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