Please list all the steps you do for the EBND calculation for the GGA+U
case.
I'd expect you do something wrong in this case.
Am 28.11.2023 um 20:22 schrieb Samolyuk, German D. via Wien:
Dear colleagues,
I'm calculating magnetic anisotropy in YCo5 within GGA+U approach with
U-J=0.08 Ry Co d-states, wien2k_19.
To obtain the MAE, K, value the fully self-consistent calculations were
executed for in plane and along z-axis magnetic moment orientation. the
self-consistency is important for case of GGA+U.
Three sets of calculations were executed 1) keep 8 symmetry operation
obtained for [100] moment orientation, 2) keep 8 symmetry operations
obtained for [110] operations, 3) one E symmetry operation - full BZ
integration.
The MAE energy is calculated 1) as total energy difference 2) as a
difference of band structure energy, EBND.
Following results were obtained:
>1)
100 - 8 SYM OP:
nk=16x16x17-5000: K = 6.53575196338352 meV/fu
nk=18x18x20-7000: K = 6.49467997718602 meV/fu
nk=16x16x17-5000: K = 15.4869591999841 meV/fu - EBND
nk=18x18x20-7000: K = -5.3348728267 meV/fu - EBND
>2)
[110] - 8 SYM OP:
16x16x17-5000: K = 6.56594401516486 meV/fu
18x18x20-7000: K = 6.47836000134703 meV/fu
16x16x17-5000: K = 23.350166399905 meV/fu - EBND
18x18x20-7000: K = 24.0896663999706 meV/fu - EBND
>3)
FBZ - 1 SYM OP:
16x16x17-5000: K = 6.48733603011351 meV/fu
18x18x20-7000: K = 6.45932000479661 meV/fu
16x16x17-5000: K = -23.450821642 meV/fu - EBND
18x18x20-7000: K = -14.726882399907 meV/fu - EBND
The total energy results for MAE, K, are well converged and insensitive
to in-plane magnetization orientation.
While, K value calculated from band structure energy, EBND, behaved strange.
Expectedly, both ways of K calculation gives close result for regular
GGA (the force theorem).
Do you know what is source of such irregular EBND difference behavior
for GGA+U calculaions?
Thank you,
German
Dr. German D Samolyuk
Materials Theory Group
Materials Science & Technology Division
Oak Ridge National Laboratory
Post Office Box 2008
Oak Ridge, TN 37831-6138
(865) 241-5394
(865) 241-3650 (FAX)
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
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