Atomic positions in a crystal can be given from .cif file, but to consider PBC we have to give translation vectorsTv. in each direction how to know a specific value that to be given?
You can open the cif file in Gaussian, then save it as a gjf file. In the gjf file, Tv vectors will be save according to your lattice parameter.
I suggested not to run crystal structure with Gaussian because it is almost very expensive and sometimes impossible. For lattice crystals, you better use VASP or WIEN2k to get the band structure
You can open the cif file in Gaussian, then save it as a gjf file. In the gjf file, Tv vectors will be save according to your lattice parameter.
I suggested not to run crystal structure with Gaussian because it is almost very expensive and sometimes impossible. For lattice crystals, you better use VASP or WIEN2k to get the band structure
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