[Wien] 1s core state energy level reversal

[tran at theochem.tuwien.ac.at]

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 <kyang15 at fudan.edu.cn>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: wien at 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: kyang15 at fudan.edu.cn
>
>Address: Department of Physics, Fudan University, Handan Road 220, Shanghai 200433, China
>
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