Re: [Phonopy-users] G-AFM structure irreps
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atztogo
From: Atsushi T. <atz...@gm...> - 2017-10-20 01:27:42
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Hi, What is the phonopy setting? Togo On Fri, Oct 20, 2017 at 1:50 AM, Temuujin Bayaraa <fox...@gm...> wrote: > Hi Togo-san, > > Please find attached the input files and vasprun.xml. I used IBRION=6 tag > to calculate frequencies and i ran calculations by freezing the in-plane > lattice constants. I am > INCAR > <https://drive.google.com/file/d/0B2NXC-2xj41vcDl5SFVwazNEN0U/view?usp=drive_web> > interested in the Gamma point frequencies only. > KPOINTS > <https://drive.google.com/file/d/0B2NXC-2xj41vaExBN2hfajNRX0E/view?usp=drive_web> > > POSCAR > <https://drive.google.com/file/d/0B2NXC-2xj41vS182d0thZGFtRzg/view?usp=drive_web> > > POTCAR > <https://drive.google.com/file/d/0B2NXC-2xj41vT0UwTzFyTXlUX3c/view?usp=drive_web> > > vasprun.xml > <https://drive.google.com/file/d/0B2NXC-2xj41vYXVuNnY4SkFkblE/view?usp=drive_web> > > Best, > Temuujin > > On Mon, Oct 16, 2017 at 9:36 PM, Atsushi Togo <atz...@gm...> wrote: > >> Both. >> >> Togo >> >> On Tue, Oct 17, 2017 at 11:25 AM, Temuujin Bayaraa >> <fox...@gm...> wrote: >> > Excuse me Togo-san, do you need input files to run calculation with >> VASP or >> > do you need the vasprun.xml which contains force constant and POSCAR >> file? >> > >> > Best, >> > Temuujin >> > >> > On Mon, Oct 16, 2017 at 4:39 PM, Atsushi Togo <atz...@gm...> >> wrote: >> >> >> >> I need all files to reproduce your report. >> >> >> >> Togo >> >> >> >> On Tue, Oct 17, 2017 at 5:12 AM, Temuujin Bayaraa < >> fox...@gm...> >> >> wrote: >> >> > Hi Togo-san, >> >> > >> >> > I am using the latest version 1.11.14.1. Which input files would you >> >> > like to >> >> > get? I am using VASP. >> >> > >> >> > Best, >> >> > Temuujin >> >> > >> >> > On Fri, Oct 13, 2017 at 7:24 PM, Atsushi Togo <atz...@gm...> >> >> > wrote: >> >> >> >> >> >> Hi, >> >> >> >> >> >> Which version of phonopy do you use? >> >> >> It can be a bug. Could you send your input files to me if you don't >> >> >> mind? >> >> >> >> >> >> Togo >> >> >> >> >> >> On Sat, Oct 14, 2017 at 4:26 AM, Temuujin Bayaraa >> >> >> <fox...@gm...> >> >> >> wrote: >> >> >> > Hello Togo-san, >> >> >> > >> >> >> > I am trying to find symmetry (irreducible representation) of my >> >> >> > phonons >> >> >> > using phonopy and i have G-type AFM structure which i have 20 >> atoms >> >> >> > primitive cell to make it G-type AFM. When i run phonopy, it does >> not >> >> >> > identify the 20 atoms cell as primitive and requires me to change >> >> >> > primitive >> >> >> > axis. I have tried using magmom tag but i am getting this error: >> >> >> > >> >> >> > Traceback (most recent call last): >> >> >> > File "D:\Anaconda\Scripts\phonopy-script.py", line 1068, in >> >> >> > <module> >> >> >> > degeneracy_tolerance=settings.get_irreps_tolerance()): >> >> >> > File "D:\Anaconda\lib\site-packages\phonopy\api_phonopy.py", >> line >> >> >> > 1200, in >> >> >> > set_irreps >> >> >> > return self._irreps.run() >> >> >> > File "D:\Anaconda\lib\site-packages\phonopy\phonon\irreps.py", >> line >> >> >> > 1072, >> >> >> > in run >> >> >> > if not self._is_primitive_cell(): >> >> >> > File "D:\Anaconda\lib\site-packages\phonopy\phonon\irreps.py", >> line >> >> >> > 1349, >> >> >> > in _is_primitive_cell >> >> >> > for r in self._symmetry_dataset['rotations']: >> >> >> > TypeError: 'NoneType' object is not subscriptable >> >> >> > >> >> >> > How should i approach this problem? >> >> >> > >> >> >> > Thanks in advance, >> >> >> > >> >> >> > Best, >> >> >> > Temuujin Bayaraa >> >> >> > Graduate student >> >> >> > University of Arkansas >> >> >> > >> >> >> > >> >> >> > >> >> >> > ------------------------------------------------------------ >> ------------------ >> >> >> > Check out the vibrant tech community on one of the world's most >> >> >> > engaging tech sites, Slashdot.org! http://sdm.link/slashdot >> >> >> > _______________________________________________ >> >> >> > Phonopy-users mailing list >> >> >> > Pho...@li... >> >> >> > https://lists.sourceforge.net/lists/listinfo/phonopy-users >> >> >> > >> >> >> >> >> >> >> >> >> >> >> >> -- >> >> >> Atsushi Togo >> >> >> Elements Strategy Initiative for Structural Materials, Kyoto >> university >> >> >> E-mail: atz...@gm... >> >> >> >> >> >> >> >> >> >> >> >> ------------------------------------------------------------ >> ------------------ >> >> >> Check out the vibrant tech community on one of the world's most >> >> >> engaging tech sites, Slashdot.org! http://sdm.link/slashdot >> >> >> _______________________________________________ >> >> >> Phonopy-users mailing list >> >> >> Pho...@li... >> >> >> https://lists.sourceforge.net/lists/listinfo/phonopy-users >> >> > >> >> > >> >> > >> >> > >> >> > ------------------------------------------------------------ >> ------------------ >> >> > Check out the vibrant tech community on one of the world's most >> >> > engaging tech sites, Slashdot.org! http://sdm.link/slashdot >> >> > _______________________________________________ >> >> > Phonopy-users mailing list >> >> > Pho...@li... >> >> > https://lists.sourceforge.net/lists/listinfo/phonopy-users >> >> > >> >> >> >> >> >> >> >> -- >> >> Atsushi Togo >> >> Elements Strategy Initiative for Structural Materials, Kyoto university >> >> E-mail: atz...@gm... >> >> >> >> >> >> ------------------------------------------------------------ >> ------------------ >> >> Check out the vibrant tech community on one of the world's most >> >> engaging tech sites, Slashdot.org! http://sdm.link/slashdot >> >> _______________________________________________ >> >> Phonopy-users mailing list >> >> Pho...@li... >> >> https://lists.sourceforge.net/lists/listinfo/phonopy-users >> > >> > >> > >> > ------------------------------------------------------------ >> ------------------ >> > Check out the vibrant tech community on one of the world's most >> > engaging tech sites, Slashdot.org! http://sdm.link/slashdot >> > _______________________________________________ >> > Phonopy-users mailing list >> > Pho...@li... >> > https://lists.sourceforge.net/lists/listinfo/phonopy-users >> > >> >> >> >> -- >> Atsushi Togo >> Elements Strategy Initiative for Structural Materials, Kyoto university >> E-mail: atz...@gm... >> >> ------------------------------------------------------------ >> ------------------ >> Check out the vibrant tech community on one of the world's most >> engaging tech sites, Slashdot.org! http://sdm.link/slashdot >> _______________________________________________ >> Phonopy-users mailing list >> Pho...@li... >> https://lists.sourceforge.net/lists/listinfo/phonopy-users >> > > > ------------------------------------------------------------ > ------------------ > Check out the vibrant tech community on one of the world's most > engaging tech sites, Slashdot.org! http://sdm.link/slashdot > _______________________________________________ > Phonopy-users mailing list > Pho...@li... > https://lists.sourceforge.net/lists/listinfo/phonopy-users > > -- Atsushi Togo Elements Strategy Initiative for Structural Materials, Kyoto university E-mail: atz...@gm... |