[Pw_forum] MoO3 input file

[Rajesh]

Just insert position vectors
a 0 0
0 b 0
0 0 c
and choose crystal in atomic positions and insert atom positions in load
coordinates.

On Wed, Jul 19, 2017 at 8:34 PM, hamed asadi <hasadi at mail.kntu.ac.ir> wrote:

> Hi dear all,
> I have a problem with making MoO3 input file for scf calculations.
> I have the cell parameters and atomic positions in crystal.
> How can I make the right input file with them?
> cell parameters are
> a(Angestrom)= 3.9624
> b= 13.860
> c=3.9671
> and positions are:
> Mo  0.08503   0.10133  0.25
> O     0.0348   0.22120   0.25
> O     0.5211   0.08807  0.25
> O     0.5219   0.4361   0.25
> Thank you in advance.
> H. Asadi
> K. N. Toosi university of technology
>
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