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
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