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! 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! -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130407/7ce1d035/attachment.html
