Geometry Optimization of Graphene

[Nimali Rathnayake]

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

[Krack Matthias (PSI)]

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

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To post to this group, send email to cp...@googlegroups.com.
Visit this group at https://groups.google.com/group/cp2k.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CANmcfQ8wv0ks50wSzUVwzfE4qvFN31QPW_ESfX_P4LxaL34muw%40mail.gmail.com.
For more options, visit https://groups.google.com/d/optout.

[Nimali Rathnayake]

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

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/FCDF8CAC6EF2504E85F16873A7DF161A4916B270%40MBX114.d.ethz.ch.

For more options, visit https://groups.google.com/d/optout.

[Krack Matthias (PSI)]

Yes, try multiple unit cells in b direction. There is a keyword for that in the &CELL section.

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CANmcfQ-f94oTZQpp3y%3DQ-0RfxT8rA_22NqqB%3DkxboM6nDAyYjg%40mail.gmail.com.

[Nimali Rathnayake]

Hi Krack,

Thank you very much. I will try.

Kind Regards,

Nimali

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/FCDF8CAC6EF2504E85F16873A7DF161A4916B5BB%40MBX114.d.ethz.ch.

For more options, visit https://groups.google.com/d/optout.