Dear Blaha, Thank you very much for your detailed reply.
Bests! ke > -----原始邮件----- > 发件人: "Peter Blaha" <pbl...@theochem.tuwien.ac.at> > 发送时间: 2019-07-15 15:46:15 (星期一) > 收件人: wien@zeus.theochem.tuwien.ac.at > 抄送: > 主题: Re: [Wien] 1s core state energy level reversal > > No, this is NOT a numerical error, but correct physics. > > The deep core states (1s,2s) have an opposite spin-polarization to the > 3d magnetic moment. > This is even true for bcc Fe and is also known from Mössbauer > spectroscopy, where the NEGATIVE hyperfine field at the nucleus is > usually proportional to the 3d magnetic moment. > > The better screening of the spin-up electrons (due to more spin-up > electrons) shifts these states up in energy with respect to the spin-dn > states. This is true only for 1s and 2s, not for 3s, which are in the > same spatial region as the 3d and thus behave "like the 3d". > > > On 7/14/19 1:37 PM, 杨柯 wrote: > > Thanks for your reply. > > I know what you're saying. > > The question is that although the deepest 1S with up and down spin > > energyies are basially the same, > > the up spin should be the lowest energy becasue of the little exchange > > energy. > > > > Is the flip of the spin energy up and down at the deep level a numerical > > error? > > The energy difference is indeed small but still has about 60 meV in my case. > > Is the numerical error that big? > > Bests! > > ke > > > > > > > >> -----原始邮件----- > >> 发件人: t...@theochem.tuwien.ac.at > >> 发送时间: 2019-07-14 19:28:37 (星期日) > >> 收件人: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at> > >> 抄送: > >> 主题: Re: [Wien] 1s core state energy level reversal > >> > >> Hi, > >> > >> The more a state is deep, the less it should be affected by > >> spin polarization. 1S the deepest and the up and down spin > >> energies are basically the same. > >> > >> F. Tran > >> > >> On Sunday 2019-07-14 07:21, 杨柯 wrote: > >> > >>> Date: Sun, 14 Jul 2019 07:21:02 > >>> From: 杨柯 <kyan...@fudan.edu.cn> > >>> Reply-To: A Mailing list for WIEN2k users > >>> <wien@zeus.theochem.tuwien.ac.at> > >>> To: wien@zeus.theochem.tuwien.ac.at > >>> Subject: [Wien] 1s core state energy level reversal > >>> > >>> > >>> Dear Blaha and others, > >>> > >>> I'm doing a Co3+ 3d5 High Spin Ferromagetic system. > >>> > >>> The 1s,2s,2p*,2p,3s were treated as Core-state. > >>> > >>> The case.scf file output the Core-state energy level. > >>> > >>> The next five rows are up spin level for Co3+. > >>> > >>> :1S 001: 1S -556.883091083 Ry > >>> > >>> :2S 001: 2S -65.045792050 Ry > >>> > >>> :2PP001: 2P* -56.273690462 Ry > >>> > >>> :2P 001: 2P -55.185728727 Ry > >>> > >>> :3S 001: 3S -6.592516373 Ry > >>> > >>> The next five rows are down spin level for Co3+. > >>> > >>> :1S 001: 1S -556.883529914 Ry > >>> > >>> :2S 001: 2S -64.913695938 Ry > >>> > >>> :2PP001: 2P* -56.176069452 Ry > >>> > >>> :2P 001: 2P -55.085030544 Ry > >>> > >>> :3S 001: 3S -6.311904186 Ry > >>> > >>> It is obverous that the up spin energy level have a low energy level > >>> comparing with down spin energy level for the Co3+ with up spin. > >>> The problem is that the energy level is reversaled when at 1S energy > >>> level. > >>> Form the output 1S energy level of the down spin has the lower energy > >>> more detail see the above data. > >>> > >>> It looks wired, doesn't it ? > >>> > >>> Any suggestion are welcome. Thank you very much for your reply. > >>> > >>> -- > >>> > >>> Yours sincerely, > >>> > >>> Ke Yang > >>> > >>> Email: kyan...@fudan.edu.cn > >>> > >>> Address: Department of Physics, Fudan University, Handan Road 220, > >>> Shanghai 200433, China > >>> > >>> > >>> > >>> > >>> > >>> > >>> > >>> > >>> > > > > > > > > > > > > _______________________________________________ > > 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 WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/TC_Blaha > -------------------------------------------------------------------------- > _______________________________________________ > 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 _______________________________________________ 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
