[Phonopy-users] Phonopy_Crystal symmetry
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[Phonopy-users] Phonopy_Crystal symmetry
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From: Guihyun H. <han...@gm...> - 2026-02-12 06:29:02
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Dear phonopy developers Hi, I’m using FLEUR for DFT calculations and trying to use phonopy for phonon dispersion I’m writing this mail because I have one problem with making supercells. I made same structure file as input for FLEUR and VASP and these are attached below. The problem I have is that phonopy gives different out for FLEUR and VASP input files. The structure is Pa-3 (No. 205). For vasp POSCAR, phonopy read the POSCAR as the Pa-3 (205). But for FLEUR, phonopy read the input as simple cubic Pm-3m (221). And I think because of this different symmetry, I cannot get the proper supercell for FLEUR. I’ve read some documentations and phonopy is using spglib and there is no reason to give different result. I hope I’m not doing something wrong. How can I make proper supercell with FLEUR input? Thank you in advance and best regards Guihyun FLEUR MnS2 Pa3 1.0 0.0 0.0 ! a1 0.0 1.0 0.0 ! a2 0.0 0.0 1.0 ! a3 6.15 ! aa 1.0 1.0 1.0 ! scale 12 ! num atoms 25.1 0.000 0.000 0.000 25.1 0.500 0.500 0.000 25.1 0.000 0.500 0.500 25.1 0.500 0.000 0.500 16 0.600000000 0.600000000 0.600000000 16 0.400000000 0.400000000 0.400000000 16 0.900000000 0.400000000 0.100000000 16 0.100000000 0.600000000 0.900000000 16 0.400000000 0.100000000 0.900000000 16 0.600000000 0.900000000 0.100000000 16 0.100000000 0.900000000 0.400000000 16 0.900000000 0.100000000 0.600000000 VASP MnS2 1.0 6.1500000000 0.0000000000 0.0000000000 0.0000000000 6.1500000000 0.0000000000 0.0000000000 0.0000000000 6.1500000000 Mn S 4 8 Direct 0.000000000 0.000000000 0.000000000 0.500000000 0.500000000 0.000000000 0.000000000 0.500000000 0.500000000 0.500000000 0.000000000 0.500000000 0.600000000 0.600000000 0.600000000 0.400000000 0.400000000 0.400000000 0.900000000 0.400000000 0.100000000 0.100000000 0.600000000 0.900000000 0.400000000 0.100000000 0.900000000 0.600000000 0.900000000 0.100000000 0.100000000 0.900000000 0.400000000 0.900000000 0.100000000 0.600000000 |
