Dear Paulatto, i truly appreciate your help in responding to my question which had been puzzling me in the past few days. Thanks!
Best regards? Y. -W. FANG 2013/4/2 Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr> > On 04/02/2013 01:50 AM, Yue-Wen Fang wrote: > > Dear all, > > > > starting_magnetization is used to build the starting guess for the > > input charge density so as to break the symmetry, but does it have > > something to do with the magnetism of an atom? > > Starting with a reasonable guess of the ground state can make > convergence faster. Please notice that starting_magnetization is > assigned by atomic type, not by atom. > > > Whether will it influence the final magnetism of a system? > > Normally not (except for the trivial spin up/spin down inversion) but in > some pathological case two distinct non-degenerate solutions could exist > and be separated enough that the initial guess can matter. > > > > Thank you! > > Best regards! > > you're welcome > > > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC -- CNRS & Universit? Paris 6 > phone: +33 (0)1 44275 084 / skype: paulatz > www: http://www-int.impmc.upmc.fr/~paulatto/ > mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- ------------------------------------------------------------------------------------------------------------ Yue-Wen FANG, PhD candidate Key Laboratory of Polar Materials and Devices, Ministry of Education<http://clpm.ecnu.edu.cn/> East China Normal University <http://www.ecnu.edu.cn/english/> Phone: +86-18321726131 I will persist until I succeed! -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130402/68494993/attachment.html
