Dear Dr. Lorenzo Paulatto Thank you! In the tutorial* INPUT_LD1.html*, it says that rcoreREAL
Matching radius (a.u.) for the smoothing of the core charge. If not specified, the matching radius is determined by the condition: rho_core(rcore) = 2*rho_valence(rcore) In other words, if i donnot give a value to rcore, the default value is related to rho_valance, but i have not found the meaning of rho_valence, can you explain it for me? Thanks! 2013/3/12 Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr> > On 12 March 2013 13:14, Yue-Wen Fang <yuewen.fang at gmail.com> wrote: > > I really don not know how to understand "push slightly outwards"? > > make it larger > > > In addition, why to try rcore=2.0 but not other values? > > 2.0 is an example, try other values too > > bests > > -- > 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/20130312/14d38730/attachment.html
