Hi everyone,
I trying to do a geometric optimization of BCN-nanosheet, but I don?t know how to build the supercell. My step to create the POSCAR file are the following:
1) take a nanosheet molecule from nanotube modeller and modify some atoms or change some carbons atoms.
2) convert this graphene nanosheet in a crystal using crystalmaker,
3) create the POSCAR file using VESTA.
However, I think that is wrong because when is running in VASP never finished and the energies contained large fluctuations.
Please help meeeeeee and thank you in advance... How to do a hexagonal supercell? How to build a graphene supercell?
My POSCAR file:
B C N
1.0
15.9790000916 0.0000000000 0.0000000000
0.0000000000 27.9549999237 0.0000000000
0.0000000000 0.0000000000 4.5999999046
B C N
17 122 17
Direct
0.194319993 0.172151998 0.500000000
0.347146004 0.172151998 0.500000000
0.270732999 0.247808993 0.500000000
0.270732999 0.449562013 0.500000000
0.347146004 0.525219023 0.500000000
0.194319993 0.525219023 0.500000000
0.270732999 0.752191007 0.500000000
0.347146004 0.827848017 0.500000000
0.194319993 0.827848017 0.500000000
0.652858973 0.827848017 0.500000000
0.576447010 0.752191007 0.500000000
0.729272008 0.752191007 0.500000000
0.652858973 0.626096010 0.500000000
0.729272008 0.550437987 0.500000000
0.576447010 0.550437987 0.500000000
0.652858973 0.323466003 0.500000000
0.729272008 0.247808993 0.500000000
0.194319993 0.071275003 0.500000000
0.117907003 0.096493997 0.500000000
0.041494001 0.071275003 0.500000000
0.499971002 0.071275003 0.500000000
0.423557997 0.096493997 0.500000000
0.347146004 0.071275003 0.500000000
0.270732999 0.096493997 0.500000000
0.117907003 0.146933004 0.500000000
0.041494001 0.222589999 0.500000000
0.041494001 0.172151998 0.500000000
0.805684984 0.071275003 0.500000000
0.729272008 0.096493997 0.500000000
0.652858973 0.071275003 0.500000000
0.576447010 0.146933004 0.500000000
0.576447010 0.096493997 0.500000000
0.499971002 0.172151998 0.500000000
0.423557997 0.146933004 0.500000000
0.117907003 0.298247010 0.500000000
0.117907003 0.247808993 0.500000000
0.041494999 0.323466003 0.500000000
0.958510995 0.071275003 0.500000000
0.882098019 0.146933004 0.500000000
0.882098019 0.096493997 0.500000000
0.805684984 0.172151998 0.500000000
0.729272008 0.146933004 0.500000000
0.652858973 0.222589999 0.500000000
0.652858973 0.172151998 0.500000000
0.576447010 0.247808993 0.500000000
0.499971002 0.222589999 0.500000000
0.423557997 0.298247010 0.500000000
0.423557997 0.247808993 0.500000000
0.347146004 0.323466003 0.500000000
0.270732999 0.298247010 0.500000000
0.194319993 0.373903990 0.500000000
0.194319993 0.323466003 0.500000000
0.117907003 0.399123996 0.500000000
0.041494999 0.373903990 0.500000000
0.958510995 0.222589999 0.500000000
0.958510995 0.172151998 0.500000000
0.882098019 0.247808993 0.500000000
0.805684984 0.222589999 0.500000000
0.499971002 0.373903990 0.500000000
0.499971002 0.323466003 0.500000000
0.423557997 0.399123996 0.500000000
0.347146004 0.373903990 0.500000000
0.270732999 0.399123996 0.500000000
0.117907003 0.449562013 0.500000000
0.041494999 0.525219023 0.500000000
0.041494999 0.474781007 0.500000000
0.958510995 0.323466003 0.500000000
0.882098019 0.298247010 0.500000000
0.805684984 0.373903990 0.500000000
0.805684984 0.323466003 0.500000000
0.729272008 0.399123996 0.500000000
0.652858973 0.373903990 0.500000000
0.576447010 0.449562013 0.500000000
0.576447010 0.399123996 0.500000000
0.499971002 0.474781007 0.500000000
0.423557997 0.449562013 0.500000000
0.117907003 0.600875974 0.500000000
0.117907003 0.550437987 0.500000000
0.041494999 0.626096010 0.500000000
0.958510995 0.373903990 0.500000000
0.882098019 0.449562013 0.500000000
0.882098019 0.399123996 0.500000000
0.805684984 0.474781007 0.500000000
0.729272008 0.449562013 0.500000000
0.652858973 0.474781007 0.500000000
0.499971002 0.525219023 0.500000000
0.423557997 0.600875974 0.500000000
0.423557997 0.550437987 0.500000000
0.347146004 0.626096010 0.500000000
0.270732999 0.600875974 0.500000000
0.194319993 0.676533997 0.500000000
0.194319993 0.626096010 0.500000000
0.117907003 0.701753020 0.500000000
0.041494999 0.676533997 0.500000000
0.958510995 0.525219023 0.500000000
0.958510995 0.474781007 0.500000000
0.882098019 0.550437987 0.500000000
0.805684984 0.525219023 0.500000000
0.499971002 0.676533997 0.500000000
0.499971002 0.626096010 0.500000000
0.423557997 0.701753020 0.500000000
0.347146004 0.676533997 0.500000000
0.270732999 0.701753020 0.500000000
0.117907003 0.752191007 0.500000000
0.041494999 0.827848017 0.500000000
0.041494999 0.777409971 0.500000000
0.958510995 0.626094997 0.500000000
0.882098019 0.600875974 0.500000000
0.805684984 0.676533997 0.500000000
0.805684984 0.626094997 0.500000000
0.729272008 0.701753020 0.500000000
0.652858973 0.676533997 0.500000000
0.576447010 0.701753020 0.500000000
0.499971002 0.777409971 0.500000000
0.423557997 0.752191007 0.500000000
0.117907003 0.903505981 0.500000000
0.117907003 0.853066981 0.500000000
0.041494999 0.928725004 0.500000000
0.958510995 0.676533997 0.500000000
0.882098019 0.752191007 0.500000000
0.882098019 0.701753020 0.500000000
0.805684984 0.777409971 0.500000000
0.499971002 0.827848017 0.500000000
0.423559010 0.903505981 0.500000000
0.423559010 0.853066981 0.500000000
0.347146004 0.928725004 0.500000000
0.270732999 0.903505981 0.500000000
0.194319993 0.928725004 0.500000000
0.958510995 0.827848017 0.500000000
0.958510995 0.777409971 0.500000000
0.882098019 0.853066981 0.500000000
0.805684984 0.827848017 0.500000000
0.729272008 0.903505981 0.500000000
0.652858973 0.928725004 0.500000000
0.576447010 0.903505981 0.500000000
0.499971002 0.928725004 0.500000000
0.958510995 0.928725004 0.500000000
0.882098019 0.903505981 0.500000000
0.805684984 0.928725004 0.500000000
0.347146004 0.222589999 0.500000000
0.194319993 0.222589999 0.500000000
0.270732999 0.146933004 0.500000000
0.270732999 0.550437987 0.500000000
0.347146004 0.474781007 0.500000000
0.194319993 0.474781007 0.500000000
0.194319993 0.777409971 0.500000000
0.347146004 0.777409971 0.500000000
0.270732999 0.853066981 0.500000000
0.576447010 0.853066981 0.500000000
0.652858973 0.777409971 0.500000000
0.729272008 0.853066981 0.500000000
0.576447010 0.600875974 0.500000000
0.729272008 0.600875974 0.500000000
0.652858973 0.525219023 0.500000000
0.576447010 0.298247010 0.500000000
0.729272008 0.298247010 0.500000000
How to build a graphene supercell?
Moderators: Global Moderator, Moderator
-
rezorva
- Newbie
- Posts: 14
- Joined: Wed Jan 04, 2012 1:09 pm
- License Nr.: 1159
How to build a graphene supercell?
Last edited by rezorva on Fri Feb 03, 2012 11:51 am, edited 1 time in total.
-
support_vasp
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: How to build a graphene supercell?
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
Best wishes,
VASP