Hello ELK developers
I come across a problem in setting carbon nanotubes coordinates for ELK runs. I try to use spacegroup utility, but when i check the output geometry with xcrysden, the structure is disordered. I guess I use wrong wyckoff positions. I dont know whether the wyckoff positions is essential or not. My unit cell is that of (5,0) tube and contains 20 Carbon atoms. P1 symmetry is implemented with proper lattice vectors. the overall shape of supercell is OK but the atoms are placed in wrong sites. could anyone help me to solve the problem?
I appreciate before
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Hello ELK developers
I come across a problem in setting carbon nanotubes coordinates for ELK runs. I try to use spacegroup utility, but when i check the output geometry with xcrysden, the structure is disordered. I guess I use wrong wyckoff positions. I dont know whether the wyckoff positions is essential or not. My unit cell is that of (5,0) tube and contains 20 Carbon atoms. P1 symmetry is implemented with proper lattice vectors. the overall shape of supercell is OK but the atoms are placed in wrong sites. could anyone help me to solve the problem?
I appreciate before
Dear Mahdi,
There is lot of tools, on the net,
You may try this on-line tool to generate coordinates in CIF format.
Good luck