Dear Chuong
Yah you are correct i have seen the structure with Bhor units now i have
convert this into Ang and everything is good -C-C length is 1.37 and, perfect.
Thank you very much
With regards
hakkim
On 11/19/2012 2:42 PM, Nguyen Huu Chuong wrote:
Hi,
I don't see any specification of the output format. Are sure this is not simply
a problem of units? by default I think distance are in Bohr with SIESTA and 2.8
Bohrs is about 1.48 angströms.
Yours,
Nguyen Huu Chuong
Institut für Festkörpertheorie
Westfälische Wilhelms-Universität
Wilhelm-Klemm-Straße 10, 48149 Münster
[email protected]
Tel. +492518333589
http://www.uni-muenster.de/Physik.FT/
Le 19 nov. 2012 à 14:25, Hakkim Vovusha a écrit :
Hi,
I am doing force minimization of graphene and after first iteration the C-C
bond length is about 2.8 ang but the optimal bond length is 1.38 ang even after
40 iterations still the value is about 2.8 ang i donot know what is going on.
Can any one help in this regard. I have attached the input.
With regards
hakkim
<GRA.fdf>
