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I'm sorry for possible confusion, by the same I meant the same as in case.scf</div>
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<div><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 13px; color: rgb(0, 0, 0);">Dr. German D Samolyuk<br>
Materials Theory Group<br>
Materials Science & Technology Division<br>
Oak Ridge National Laboratory<br>
Post Office Box 2008<br>
Oak Ridge, TN 37831-6138<br>
(865) 241-5394<br>
(865) 241-3650 (FAX)<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <peter.blaha@tuwien.ac.at><br>
<b>Sent:</b> Wednesday, November 29, 2023 2:57 PM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject:</b> [EXTERNAL] Re: [Wien] YCo5 magnetic anisotropy calculations with GGA+U on Co</font>
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<div class="PlainText">Please list all the steps you do for the EBND calculation for the GGA+U
<br>
case.<br>
I'd expect you do something wrong in this case.<br>
<br>
<br>
Am 28.11.2023 um 20:22 schrieb Samolyuk, German D. via Wien:<br>
> Dear colleagues,<br>
> <br>
> I'm calculating magnetic anisotropy in YCo5 within GGA+U approach with <br>
> U-J=0.08 Ry Co d-states, wien2k_19.<br>
> <br>
> To obtain the MAE, K, value the fully self-consistent calculations were <br>
> executed for in plane and along z-axis magnetic moment orientation. the <br>
> self-consistency is important for case of GGA+U.<br>
> Three sets of calculations were executed 1) keep 8 symmetry operation <br>
> obtained for [100] moment orientation, 2) keep 8 symmetry operations <br>
> obtained for [110] operations, 3) one E symmetry operation - full BZ <br>
> integration.<br>
> The MAE energy is calculated 1) as total energy difference 2) as a <br>
> difference of band structure energy, EBND.<br>
> <br>
> Following results were obtained:<br>
> >1)<br>
> 100 - 8 SYM OP:<br>
> nk=16x16x17-5000: K = 6.53575196338352 meV/fu<br>
> nk=18x18x20-7000: K = 6.49467997718602 meV/fu<br>
> nk=16x16x17-5000: K = 15.4869591999841 meV/fu - EBND<br>
> nk=18x18x20-7000: K = -5.33487200008267 meV/fu - EBND<br>
> >2)<br>
> [110] - 8 SYM OP:<br>
> 16x16x17-5000: K = 6.56594401516486 meV/fu<br>
> 18x18x20-7000: K = 6.47836000134703 meV/fu<br>
> 16x16x17-5000: K = 23.350166399905 meV/fu - EBND<br>
> 18x18x20-7000: K = 24.0896663999706 meV/fu - EBND<br>
> >3)<br>
> FBZ - 1 SYM OP:<br>
> 16x16x17-5000: K = 6.48733603011351 meV/fu<br>
> 18x18x20-7000: K = 6.45932000479661 meV/fu<br>
> 16x16x17-5000: K = -23.4508200001642 meV/fu - EBND<br>
> 18x18x20-7000: K = -14.726882399907 meV/fu - EBND<br>
> <br>
> The total energy results for MAE, K, are well converged and insensitive <br>
> to in-plane magnetization orientation.<br>
> While, K value calculated from band structure energy, EBND, behaved strange.<br>
> Expectedly, both ways of K calculation gives close result for regular <br>
> GGA (the force theorem).<br>
> <br>
> Do you know what is source of such irregular EBND difference behavior <br>
> for GGA+U calculaions?<br>
> Thank you,<br>
> <br>
> German<br>
> <br>
> <br>
> Dr. German D Samolyuk<br>
> Materials Theory Group<br>
> Materials Science & Technology Division<br>
> Oak Ridge National Laboratory<br>
> Post Office Box 2008<br>
> Oak Ridge, TN 37831-6138<br>
> (865) 241-5394<br>
> (865) 241-3650 (FAX)<br>
> <br>
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