[CP2K-user] [CP2K:11686] Geometry Optimization of Graphene

[Nimali Rathnayake]

Hi Krack,

Thank you very much. I will try.

Kind Regards,

Nimali

On Wed, May 8, 2019 at 6:04 PM Krack Matthias (PSI) <matthi... at psi.ch>
wrote:

> Yes, try multiple unit cells in b direction. There is a keyword for that
> in the &CELL section
> <https://manual.cp2k.org/cp2k-6_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html#MULTIPLE_UNIT_CELL>
> .
>
>
>
> *From:* cp... at googlegroups.com <cp... at googlegroups.com> *On Behalf Of *Nimali
> Rathnayake
> *Sent:* Mittwoch, 8. Mai 2019 09:54
> *To:* cp... at googlegroups.com
> *Subject:* Re: [CP2K:11685] Geometry Optimization of Graphene
>
>
>
> Hi Krack,
>
>
>
> Since I am new to the field I am bit confuse with your suggestion.
>
> What do you mean by lattice constant is short? Do you suggest me to add
> 3-4 graphene layers or to increase the cell size (i.e 3.35*3)?
>
>
>
> Please explain it to me.
>
>
>
> I am very grateful for your suggestion.
>
>
>
> Regards,
>
>
>
> Nimali
>
>
>
> On Wed, May 8, 2019 at 5:45 PM Krack Matthias (PSI) <matthi... at psi.ch>
> wrote:
>
> Hi Nimali
>
>
>
> The lattice constant b of your simulation cell is quite short with just
> 3.35 Angstrom for a gamma point calculation (no k points). I suggest to
> replicate your simulation cell at least 3 or 4 times in b direction.
>
>
>
> HTH
>
>
>
> Matthias
>
>
>
> *From:* cp... at googlegroups.com <cp... at googlegroups.com> *On Behalf Of *Nimali
> Rathnayake
> *Sent:* Mittwoch, 8. Mai 2019 08:01
> *To:* cp... at googlegroups.com
> *Subject:* [CP2K:11683] Geometry Optimization of Graphene
>
>
>
> Dear All,
>
>
>
> I am trying to run a geometry optimization calculation for graphene sheet.
> I have attached the INPUT file herewith.
>
>
>
> After completing the program I visualized the structure using VMD with the
> generated .XYZ coordinates. But, I couldn't see a nice structure and it has
> lost the hexagonal shape in the benzene rings, I have attached a image of
> the graphene structure.
>
>
>
> I am expecting all your help to fix this. I am really grateful for your
> help.
>
>
>
> --
>
> Thank you,
>
>
>
> Best Regards,
>
>
>
> Nimali
>
>
>
>
>
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> Thank you,
>
>
>
> Best Regards,
>
>
>
> Nimali
>
>
>
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-- 
Thank you,

Best Regards,

Nimali
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