Re: [Spglib-users] Spglib is not detecting the correct symmetry from POSCAR file
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Re: [Spglib-users] Spglib is not detecting the correct symmetry from POSCAR file
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From: Arijit S. <ari...@gm...> - 2020-12-09 12:40:29
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Dear Atsushi, Thank you for your fast reply I have done that also but nothing changed. I think this is not related to symmetry tolerance because the code is reading the lattice parameters wrong all together it is printing a as c, c as b nd so on. the atomic position order is also jumbled up. I am writing down the input and output for your convenience below ********************************************************************************************************************************************************************************************************************************* Input: XCrySDen XSF file 1.0 3.416000127800 0.000000000000 0.000000000000 0.000000000000 12.123309135400 0.000000075000 0.000000000000 -0.000000093700 15.148418426500 Ta Ni S 8 4 20 Direct 0.000000000 0.221787274 0.108938992 0.000000000 0.778212726 0.891061008 0.000000000 0.778212667 0.608938992 0.000000000 0.221787304 0.391061008 0.500000000 0.721793473 0.108937271 0.500000000 0.278206497 0.891062737 0.500000000 0.278206557 0.608937263 0.500000000 0.721793473 0.391062707 0.000000000 0.699588060 0.250000000 0.000000000 0.300411940 0.750000000 0.500000000 0.199598417 0.250000000 0.500000000 0.800401568 0.750000000 0.500000000 0.082921132 0.136132896 0.500000000 0.917078853 0.863867104 0.500000000 0.917078853 0.636132836 0.500000000 0.082921162 0.363867134 0.000000000 0.582922995 0.136127144 0.000000000 0.417077035 0.863872886 0.000000000 0.417077065 0.636127174 0.000000000 0.582922935 0.363872826 0.000000000 0.147209421 0.950776219 0.000000000 0.852790594 0.049223803 0.000000000 0.852790534 0.450776190 0.000000000 0.147209466 0.549223840 0.500000000 0.647215426 0.950776398 0.500000000 0.352784544 0.049223613 0.500000000 0.352784604 0.450776398 0.500000000 0.647215426 0.549223602 0.000000000 0.322443128 0.250000000 0.000000000 0.677556872 0.750000000 0.500000000 0.822440684 0.250000000 0.500000000 0.177559301 0.750000000 **************************************************************************************************************************************************************************** Output Standardize_cell using , tprimitive=0, no_idealize=0): Basis vectors: a 15.14842 0.00000 0.00000 b 0.00000 3.41600 0.00000 c 0.00000 0.00000 12.12331 Atomic points: 73 0.10894 0.00000 0.22179 73 0.89106 0.00000 0.77821 73 0.60894 0.00000 0.77821 73 0.39106 0.00000 0.22179 73 0.10894 0.50000 0.72179 73 0.89106 0.50000 0.27821 73 0.60894 0.50000 0.27821 73 0.39106 0.50000 0.72179 28 0.25000 0.00000 0.69959 28 0.75000 0.00000 0.30041 28 0.25000 0.50000 0.19960 28 0.75000 0.50000 0.80040 16 0.13613 0.50000 0.08292 16 0.86387 0.50000 0.91708 16 0.63613 0.50000 0.91708 16 0.36387 0.50000 0.08292 16 0.13613 0.00000 0.58292 16 0.86387 0.00000 0.41708 16 0.63613 0.00000 0.41708 16 0.36387 0.00000 0.58292 16 0.95078 0.00000 0.14721 16 0.04922 0.00000 0.85279 16 0.45078 0.00000 0.85279 16 0.54922 0.00000 0.14721 16 0.95078 0.50000 0.64722 16 0.04922 0.50000 0.35278 16 0.45078 0.50000 0.35278 16 0.54922 0.50000 0.64722 16 0.25000 0.00000 0.32244 16 0.75000 0.00000 0.67756 16 0.25000 0.50000 0.82244 16 0.75000 0.50000 0.17756 ************************************************************************************************************************************************************************************** Thanking you, *Arijit SinhaJunior Research FellowJNCASR (Theoretical Sciences Unit),Jakkur, Bangalore(India).* On Wed, Dec 9, 2020 at 5:56 PM Atsushi Togo <atz...@gm...> wrote: > Hi, > > You can loosen the symmetry search tolerance (e.g. symprec=1e-3). > > Togo > > On Wed, Dec 9, 2020 at 8:31 PM Arijit Sinha <ari...@gm...> > wrote: > > > > Dear Users and Experts, > > I am new in spglib but my material which has a symmetry of Cmcm is not > getting captured correctly by spglib in python it is jumbling up the > lattice vectors order given in poscar (but FINDSYM showing the correct > symmetry) below I am attaching the code as well as the files please tell me > if it is my mistake or something else. > > -- > > Thanking you, > > > > Arijit Sinha > > Junior Research Fellow > > JNCASR (Theoretical Sciences Unit), > > Jakkur, Bangalore(India). > > > > > > _______________________________________________ > > Spglib-users mailing list > > Spg...@li... > > https://lists.sourceforge.net/lists/listinfo/spglib-users > > > > -- > Atsushi Togo > > > _______________________________________________ > Spglib-users mailing list > Spg...@li... > https://lists.sourceforge.net/lists/listinfo/spglib-users > |
