On Sun, Apr 7, 2013 at 3:03 PM, Yue-Wen Fang <yuewen.fang at gmail.com> wrote:
> Dear Paulatto, > > i have not found the *configuration* tag after &INPUTP namelist, and the > *config > *after &INPUT namelist is > > A string with the electronic configuration. > > > regards! > you cannot find it, because there is no such string. as lorenzo said the "config" string *in* the _&input_ namelist defines the all-electron configuration, regardless of what you want to put into core or valence. the latter is defined in the lines *after* the _&inputp_ namelist. the atomic code comes with lots of examples. please read them carefully. axel. > > > > 2013/4/7 Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr> > >> On 04/07/2013 06:57 AM, Yue-Wen Fang wrote: >> >> During pp's generation, i want to add the semicore state electron to the >> valance state, but the core state will be changed. >> Taking strontium electronic configuration as an example, the ground state >> config of Sr atom is [Kr]5s2, but after all-electron calculation, i think >> we must add 4s and 4p semicore state should included in valance state. If i >> set the electron config like [Ar]3d10 4s2 4p6 5s2, this pp would be very >> hard and poor transferability because the 3d state is much deeper than 4s >> and 4p state. >> Then how to set this kind of electronic configuration? >> >> Dear Yue-Wen Fang, >> the core/valence partition is not determined by the "config" variable, >> but by the configuration you specify after the &inputp namelist. Let's take >> Tantalum as an example, you can specify its all-electron configuration as >> >> [Xe] 4f14 5d3 6s2 >> >> or >> >> [Kr] 5s2 4d10 5p6 4f14 5d3 6s2 >> >> it does not matter. The states that go to valence have to be specified >> later on. >> >> 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. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 International Centre for Theoretical Physics, Trieste. Italy. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130407/9fc830e0/attachment.html
