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Dear colleagues,</div>
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I'm calculating magnetic anisotropy in YCo5 within GGA+U approach with U-J=0.08 Ry Co d-states, wien2k_19.</div>
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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.</div>
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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.</div>
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The MAE energy is calculated 1) as total energy difference 2) as a difference of band structure energy, EBND.</div>
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Following results were obtained:</div>
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>1)</div>
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100 - 8 SYM OP:
<div>nk=16x16x17-5000: K = 6.53575196338352 meV/fu</div>
<div>nk=18x18x20-7000: K = 6.49467997718602 meV/fu</div>
<div>nk=16x16x17-5000: K = 15.4869591999841 meV/fu - EBND</div>
<div>nk=18x18x20-7000: K = -5.33487200008267 meV/fu - EBND</div>
<div>>2)</div>
<div>[110] - 8 SYM OP:</div>
<div>16x16x17-5000: K = 6.56594401516486 meV/fu</div>
<div>18x18x20-7000: K = 6.47836000134703 meV/fu</div>
<div>16x16x17-5000: K = 23.350166399905 meV/fu - EBND</div>
<div>18x18x20-7000: K = 24.0896663999706 meV/fu - EBND</div>
<div>>3)</div>
<div>FBZ - 1 SYM OP:</div>
<div>16x16x17-5000: K = 6.48733603011351 meV/fu</div>
<div>18x18x20-7000: K = 6.45932000479661 meV/fu</div>
<div>16x16x17-5000: K = -23.4508200001642 meV/fu - EBND</div>
<div>18x18x20-7000: K = -14.726882399907 meV/fu - EBND</div>
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The total energy results for MAE, K, are well converged and insensitive to in-plane magnetization orientation. </div>
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While, K value calculated from band structure energy, EBND, behaved strange.</div>
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Expectedly, both ways of K calculation gives close result for regular GGA (the force theorem).</div>
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Do you know what is source of such irregular EBND difference behavior for GGA+U calculaions?</div>
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Thank you,</div>
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German</div>
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<div class="PlainText">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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