[Wien] YCo5 magnetic anisotropy calculations with GGA+U on Co

[Peter Blaha]

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 = -5.33487200008267 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 = -23.4508200001642 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)
> 
> _______________________________________________
> Wien mailing list
> Wien at 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

-- 
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
-------------------------------------------------------------------------