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-boun...@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <peter.bl...@tuwien.ac.at> Sent: Wednesday, November 29, 2023 2:57 PM To: wien@zeus.theochem.tuwien.ac.at <wien@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@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. 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