phonopy-users

 [Phonopy-users] supercell of modulation From: 和建刚 - 2012-11-08 19:57:06 Attachments: Message as HTML ```Hi Togo, Is there some trick to set the supercell in MODULATION? I found the size of supercell in MODULATION could be different from that in force calculation. I also found different size of supercell in MODULATION could lead to different structure some time. Thanks! Best, Jiangang ```
 Re: [Phonopy-users] supercell of modulation From: Atsushi Togo - 2012-11-09 00:18:58 ```Hi, It's independent. I mean if we know the primitive cell structure and eigenvectors, we can make (virtual) modulated supercell structures with any dimension in principle. What is difficult for me is to design the balance of versatility and user-friendliness, and also the development and maintenance cost against usefulness are important. The perfect supercell for modulation tag is made like this. /phonopy/phonon/modulation.py def _get_supercell(self): dim = self._dimension scaled_positions = [] masses = [] magmoms_prim = self._cell.get_magnetic_moments() if magmoms_prim == None: magmoms = None else: magmoms = [] symbols = [] for a in range(dim[0]): for b in range(dim[1]): for c in range(dim[2]): for i in range(self._cell.get_number_of_atoms()): p = self._cell.get_scaled_positions()[i] scaled_positions.append(p + np.array([a,b,c])) masses.append(self._cell.get_masses()[i]) symbols.append(self._cell.get_chemical_symbols()[i]) if not magmoms_prim == None: magmoms.append(magmoms_prim[i]) The supercell is initially created by different code get_supercell in phonopy/structure/cells.py . Togo On Fri, Nov 9, 2012 at 4:57 AM, 和建刚 wrote: > Hi Togo, > > Is there some trick to set the supercell in MODULATION? I found the size of > supercell in MODULATION could be different from that in force calculation. I > also found different size of supercell in MODULATION could lead to different > structure some time. Thanks! > > > Best, > > Jiangang > > ------------------------------------------------------------------------------ > Everyone hates slow websites. So do we. > Make your web apps faster with AppDynamics > Download AppDynamics Lite for free today: > http://p.sf.net/sfu/appdyn_d2d_nov > _______________________________________________ > Phonopy-users mailing list > Phonopy-users@... > https://lists.sourceforge.net/lists/listinfo/phonopy-users > -- Atsushi Togo http://atztogo.users.sourceforge.net/ atz.togo@... ```
 Re: [Phonopy-users] supercell of modulation From: 和建刚 - 2012-11-09 02:59:24 Attachments: Message as HTML ```Hi Togo, Ok, thank you very much! Best, Jiangang 2012/11/8 Atsushi Togo > Hi, > > It's independent. I mean if we know the primitive cell structure and > eigenvectors, we can make (virtual) modulated supercell structures > with any dimension in principle. What is difficult for me is to design > the balance of versatility and user-friendliness, and also the > development and maintenance cost against usefulness are important. > > The perfect supercell for modulation tag is made like this. > > /phonopy/phonon/modulation.py > > def _get_supercell(self): > dim = self._dimension > scaled_positions = [] > masses = [] > magmoms_prim = self._cell.get_magnetic_moments() > if magmoms_prim == None: > magmoms = None > else: > magmoms = [] > symbols = [] > for a in range(dim[0]): > for b in range(dim[1]): > for c in range(dim[2]): > for i in range(self._cell.get_number_of_atoms()): > p = self._cell.get_scaled_positions()[i] > scaled_positions.append(p + np.array([a,b,c])) > masses.append(self._cell.get_masses()[i]) > > symbols.append(self._cell.get_chemical_symbols()[i]) > if not magmoms_prim == None: > magmoms.append(magmoms_prim[i]) > > > The supercell is initially created by different code get_supercell in > phonopy/structure/cells.py . > > Togo > > On Fri, Nov 9, 2012 at 4:57 AM, 和建刚 wrote: > > Hi Togo, > > > > Is there some trick to set the supercell in MODULATION? I found the size > of > > supercell in MODULATION could be different from that in force > calculation. I > > also found different size of supercell in MODULATION could lead to > different > > structure some time. Thanks! > > > > > > Best, > > > > Jiangang > > > > > ------------------------------------------------------------------------------ > > Everyone hates slow websites. So do we. > > Make your web apps faster with AppDynamics > > Download AppDynamics Lite for free today: > > http://p.sf.net/sfu/appdyn_d2d_nov > > _______________________________________________ > > Phonopy-users mailing list > > Phonopy-users@... > > https://lists.sourceforge.net/lists/listinfo/phonopy-users > > > > > > -- > Atsushi Togo > http://atztogo.users.sourceforge.net/ > atz.togo@... > ```