Re: [Spglib-users] Spglib and Octopus
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Re: [Spglib-users] Spglib and Octopus
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From: Nicolas Tancogne-D. <nic...@mp...> - 2017-08-17 08:42:53
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Hi, Lattice vectors are stored in rows. Nicolas On 08/17/2017 10:36 AM, Atsushi Togo wrote: > Lattice vectors are column vectors or row vectors? > > Togo > > On Thu, Aug 17, 2017 at 5:15 PM, Nicolas Tancogne-Dejean > <nic...@mp...> wrote: >> Hi, >> >> Please find below the definition of two cells, generated by Abinit as being >> spacegroup 9 and 15. >> I got from spglib that the spacegroup number in both cases is 15. >> >> The symmetries returns by spglib are however exactly the same as given by >> Abinit. >> >> Thanks in advance for your help. >> Nicolas >> >> Cell 1: >> >> %LatticeParameters >> 1.0000000000E+00 | 1.0000000000E+00 | 1.0000000000E+00 >> % >> %LatticeVectors >> 3.5000000000E+00 | 4.0000000000E+00 | 0.0000000000E+00 >> -3.5000000000E+00 | 4.0000000000E+00 | 0.0000000000E+00 >> 1.5628335990E+00 | 4.5539510139E-16 | 8.8632697771E+00 >> % >> %ReducedCoordinates >> "H" | 3.2000000000E-01 | 9.8000000000E-01 | 1.1000000000E-01 >> "H" | 2.0000000000E-02 | 6.8000000000E-01 | 6.1000000000E-01 >> % >> >> >> Cell 2: >> >> %LatticeParameters >> 1.0000000000E+00 | 1.0000000000E+00 | 1.0000000000E+00 >> % >> %LatticeVectors >> 3.5000000000E+00 | 4.0000000000E+00 | 0.0000000000E+00 >> -3.5000000000E+00 | 4.0000000000E+00 | 0.0000000000E+00 >> 1.5628335990E+00 | 4.5539510139E-16 | 8.8632697771E+00 >> % >> %ReducedCoordinates >> "H" | 3.2000000000E-01 | 9.8000000000E-01 | 1.1000000000E-01 >> "H" | 9.8000000000E-01 | 3.2000000000E-01 | 3.9000000000E-01 >> "H" | 6.8000000000E-01 | 2.0000000000E-02 | 8.9000000000E-01 >> "H" | 2.0000000000E-02 | 6.8000000000E-01 | 6.1000000000E-01 >> % >> >> >> ------------------------------------------------------------------------------ >> Check out the vibrant tech community on one of the world's most >> engaging tech sites, Slashdot.org! http://sdm.link/slashdot >> _______________________________________________ >> Spglib-users mailing list >> Spg...@li... >> https://lists.sourceforge.net/lists/listinfo/spglib-users > > -- Nicolas Tancogne-Dejean Post-doctoral Researcher, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter Bldg. 99 (CFEL) Luruper Chaussee 149 22761 Hamburg Phone: + 49 (0) 40 8998-8322 |
