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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

Hi,

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