Year, i've got its meaning with your interpretation. Thank you very much!
2013/3/12 Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr> > 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 > > _______________________________________________ > 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/20130315/21221004/attachment.html
