Re: [Phonopy-users] Phonopy_Crystal symmetry
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Re: [Phonopy-users] Phonopy_Crystal symmetry
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From: Guihyun H. <han...@gm...> - 2026-02-13 08:29:22
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Hi, Thank you for the response. I’d be grateful if you could fix it. And I’d like to help fixing it. I’ve tried calculation with bcc Fe and it worked. I think simple structures such as bcc, fcc, hcp , simple cubic structures are working well. The case of space group 205 Pa-3, lattice vectors are same as simple cubic but the difference is position of atoms. And the output gives the supercell of simple cubic structure. In my opinion, reading the position of atom has some bug. Thank you in advance, Guihyun Han > 2026. 2. 13. 12:20, Atsushi Togo <atz...@gm...> 작성: > > Hi, > > The FLEUR interface in phonopy is not written well. > I may try to fix it if you like, but I have really no idea about the > input and output file. There is one example of Al for Fluer interface, > but in fact parsing forces doesn't work. So if you are a FLEUR user > and willing to help fix it, please let me know. > > Togo > > On Thu, Feb 12, 2026 at 10:25 PM Atsushi Togo <atz...@gm... <mailto:atz...@gm...>> wrote: >> >> Hi, >> >> I am not familiar with fleur, but I guess it is a bug. >> >> Togo >> >> On Thu, Feb 12, 2026 at 3:29 PM Guihyun Han <han...@gm...> wrote: >>> >>> 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 >>> >>> >>> >>> _______________________________________________ >>> Phonopy-users mailing list >>> Pho...@li... >>> https://lists.sourceforge.net/lists/listinfo/phonopy-users >> >> >> >> -- >> Atsushi Togo > > > > -- > Atsushi Togo > > > _______________________________________________ > Phonopy-users mailing list > Pho...@li... <mailto:Pho...@li...> > https://lists.sourceforge.net/lists/listinfo/phonopy-users |
