Re: [Phonopy-users] Phonopy_Crystal symmetry
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From: Guihyun H. <han...@gm...> - 2026-02-20 09:11:21
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Hi, I’d like to provide the inputs. I can provide primitive cell calculations. I attached simple system which is diamond Si. The situation is following. First, I have to make supercell with inpSi.txt using Phonopy. (supercell-00x … are expected) Second, with supercell-00x file, inp.xml will be made then calculate the forces. However, Phonopy does not give the supercell where I cannot start the supercell calculations. The basic step of primitive cell calculation is following. 1. inpSi.txt is the basic information for making inp.xml (It can be done with %inpgen -f inp.txt) 2. inp.xml îs the input for DFT calculations, which means FLEUR use inp.xml for input Thank you in advance Guihyun Han |