rho_valence is just the valence charge of the atom, in the configuration use to generate the pseudopotential
i.e. the sum of rho_valence(r) = \sum occ |phi(r)|^2 where \sum is done over all the phi that are in the pseudopotential generation configuration, and occ is it's occupation On 12 March 2013 14:46, Yue-Wen Fang <yuewen.fang at gmail.com> wrote: > Dear Dr. Lorenzo Paulatto > Thank you! In the tutorial* INPUT_LD1.html*, it says that > rcore REAL > > 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! > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130312/20be9fd2/attachment.html
