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

[Samolyuk, German D.]

I'm sorry for possible confusion, by the same I meant the same as in case.scf

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)
________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <peter.blaha at tuwien.ac.at>
Sent: Wednesday, November 29, 2023 2:57 PM
To: wien at zeus.theochem.tuwien.ac.at <wien at zeus.theochem.tuwien.ac.at>
Subject: [EXTERNAL] Re: [Wien] YCo5 magnetic anisotropy calculations with GGA+U on Co

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
> https://urldefense.us/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc&r=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4&m=ehUR2Buww5fZnmxtmucvG4rG0eY-ytyOksYJKFcnpSh81YvCsPa_YPLcVgnGV6Xs&s=nf3gP4WvSgZ0WXQixWNclwYcFOw9C2S4-fB9Km9aE90&e=
> SEARCH the MAILING-LIST at:  https://urldefense.us/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc&r=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4&m=ehUR2Buww5fZnmxtmucvG4rG0eY-ytyOksYJKFcnpSh81YvCsPa_YPLcVgnGV6Xs&s=FG4ImVhTGdAMvrN_wwV3CigER_LipQfvTaP957uSDjE&e=

--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: https://urldefense.us/v2/url?u=http-3A__www.wien2k.at&d=DwICAg&c=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc&r=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4&m=ehUR2Buww5fZnmxtmucvG4rG0eY-ytyOksYJKFcnpSh81YvCsPa_YPLcVgnGV6Xs&s=IitTpMm41OFhN-Au4l57q3yUam7I8dV_VlmLzKwEpMg&e=
WWW:   https://urldefense.us/v2/url?u=http-3A__www.imc.tuwien.ac.at&d=DwICAg&c=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc&r=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4&m=ehUR2Buww5fZnmxtmucvG4rG0eY-ytyOksYJKFcnpSh81YvCsPa_YPLcVgnGV6Xs&s=glau7RiwZ1MSLg1c_eje7Osh4VPsrX0zKeoUeUy42Uc&e=
-------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
https://urldefense.us/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc&r=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4&m=ehUR2Buww5fZnmxtmucvG4rG0eY-ytyOksYJKFcnpSh81YvCsPa_YPLcVgnGV6Xs&s=nf3gP4WvSgZ0WXQixWNclwYcFOw9C2S4-fB9Km9aE90&e=
SEARCH the MAILING-LIST at:  https://urldefense.us/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc&r=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4&m=ehUR2Buww5fZnmxtmucvG4rG0eY-ytyOksYJKFcnpSh81YvCsPa_YPLcVgnGV6Xs&s=FG4ImVhTGdAMvrN_wwV3CigER_LipQfvTaP957uSDjE&e=
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20231129/8c9009d2/attachment-0001.htm>