In a spin-polarized calculation, both, the spin-up and the spin-dn densities are used when running x lapw5 -up/dn. Depending on the flag "ADD" or "SUB" it will then calculate:
up +/- dn-density (or dn +/- up), and this is of course NOT spherical symmetric for an Fe2+ ion. You can mv case.clmvaldn case.clmvaldn_save and then x lapw5 -up will plot solely the spin-up density. On 06/04/2013 08:03 AM, 王静 wrote: > Hi! there, > > I am doing some calculations about Fe2+. The DOS plot indicates the spin > down channel is full-filled by five d-electrons and the spin up channel is > occupied by the sixth one. The charge density has been drawn by Xcrysden. In > my opinion, the spin down channel should be a perfect ball since it has five > d-electrons. In fact, as in the attached file(the unit cell is not give > because the size is too large to be uploaded), it does not. In the > calculation, the density flag is SCF density, spin flag is spin density, the > Norm flag is valence density and Debug Flag is no debug. > Did I misunderstand something? Any suggestions would be appreciated. > > Thanks very much! > > WANG jing > wangjingj...@ciac.jl.cn > 2013-06-04 > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ -------------------------------------------------------------------------- _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html