I think that the answer to your question can be found in the original BSSE
paper.
On Sat, Apr 15, 2017, 17:02 Riya Rogers wrote:
> Dear All
>
> I have a general query for those who are involved in calculation of
> adsorption energies.
>
> I have gone through many recent publications in very famo
Dear Berna,
The run terminated without any error. So there shouldn't be any such error
message in the log or output file.
Thank you.
Regards,
Sunetra Das.
On 16-Apr-2017 11:15 AM, "Sunetra Das" wrote:
> Dear Zain,
>
> Thank you for your reply.
> I have viewed the unit cell as well as the 4x4x1
May be, decreasing value of MaxForceTol helps.
2017-04-14 23:17 GMT+03:00 :
> Is there any physical reason why you think that the hexagonal symmetry
> must preserve?
>
> Ruslan Zhachuk
>
> Sent from my iPhone
>
> On 14 апр. 2017 г., at 17:09, Sunetra Das
> wrote:
>
> Hello SIESTA users,
>
> I am
Dear Ruslan Zhachuk,
Thank you for replying.
The hexagonal planar structure has already been reported to be a stable
one. The group which published the results however used a different
software. I wanted to reproduce their result using Siesta before carrying
out with furthur studies.
Regards,
Su
Dear Zain,
Thank you for your reply.
I have viewed the unit cell as well as the 4x4x1 supercell in softwares
like Vesta and Xcrysden. Before relaxation it seemed okay, like the
structure I had wanted to draw.
I will check again, though.
I have relaxed the 2 atom unit cell both in atomic positions
