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Hi, I tried to look through the documentation, but I cannot find which formats are supported by dftd4. I am asking because I need to apply periodic boundary conditions for my calculations, and all examples are with XYZ, which does not contain box information. Could you clarify this? All the best, |
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You should be able to supply coordinates in all supported formats described at https://grimme-lab.github.io/mctc-lib/page/index.html. For crystal inputs Vasp POSCARs, DFTB+ gen-format, Turbomole coords and FHI-aims geometry.in are suitable. |
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You should be able to supply coordinates in all supported formats described at https://grimme-lab.github.io/mctc-lib/page/index.html. For crystal inputs Vasp POSCARs, DFTB+ gen-format, Turbomole coords and FHI-aims geometry.in are suitable.