[CP2K-user] [CP2K:11685] Geometry Optimization of Graphene

[Krack Matthias (PSI)]

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<mailto: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<mailto:cp... at googlegroups.com> <cp... at googlegroups.com<mailto:cp... at googlegroups.com>> On Behalf Of Nimali Rathnayake
Sent: Mittwoch, 8. Mai 2019 08:01
To: cp... at googlegroups.com<mailto: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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