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

>This depends on how you start the EIGN calculation. From a scalar >relativistic GGA+U calculation or just from GGA ?? I started from GGA+U scalar relativistic >Not a big surprise. During the scf cycle the potential changes. >Remember, by adding a constant potential, the EIGEN values would change >by shift*NE, but the potential energy would also shift in opposite >direction by -shift*NE, so Etot remains constant, but EIGEN not. (NE .. >number of electrons) Is it possible to output the shift value? It will allow to shift ebnd by the same value in both magnetization direction calculations. I don't expect to have the same MAE energy values, but if EBND gives main contribution to the value obtained from total energy difference it will be meaningful to discuss. Thank you detailed explanation. I really appreciate it 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) From: Wien on behalf of Peter Blaha Sent: Friday, December 1, 2023 2:27 AM To: A Mailing list for WIEN2k users Subject: [Wien] [EXTERNAL] Re: YCo5 magnetic anisotropy calculations with GGA+U on Co Initially I executed calculation in the "spirit of force theorem" with just one iteration and obtained well converged K value calculated from EIGEN. However reviewer mentioned that force theorem is not obeyed in case of +U calculation - corrections are not in second order. He is right, the K value obtained from full scf calculations and total energy difference is ~40% higher. For just GGA both approaches gives the same result. --- This depends on how you start the EIGN calculation. From a scalar relativistic GGA+U calculation or just from GGA ?? And in addition it is probably again a problem of symmetry. Reliable values can only be obtained with identical symmetry in the scalarel and SO calculation. So you have to perform the scalarel. calc with the same struct file (symmetry operations) and case.in2c (LM combinations) as the 2 SO calculations. It is NOT only a matter of k-points and cannot be "fixed by x kgen -fbz --- --- What surprises me is the non-monotonic dependence of K value as a number of k-points. At the same time K calculated from the total energy converged. While, the band structure energy is part of the total energy. -- Not a big surprise. During the scf cycle the potential changes. Remember, by adding a constant potential, the EIGEN values would change by shift*NE, but the potential energy would also shift in opposite direction by -shift*NE, so Etot remains constant, but EIGEN not. (NE .. number of electrons) -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: https://urldefense.us/v2/url?u=http-3A__www.wien2k.at=DwICAg=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4=2rJoswOBQ92PKOEckFLkl8FPEmeAYw5-vJ6W5FNVUsIRT9dNeM3rsFcJOTPpNFJb=8Bc_0Dag-FLMvY2FdwzRLEjWbmXdtmAew2_77xLIJkg= WWW: https://urldefense.us/v2/url?u=http-3A__www.imc.tuwien.ac.at=DwICAg=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4=2rJoswOBQ92PKOEckFLkl8FPEmeAYw5-vJ6W5FNVUsIRT9dNeM3rsFcJOTPpNFJb=DzH1tAa_e6jpwNi0n5EBke6n2M4jAHbZpKYBS3ISpC8= - ___ 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=DwICAg=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4=2rJoswOBQ92PKOEckFLkl8FPEmeAYw5-vJ6W5FNVUsIRT9dNeM3rsFcJOTPpNFJb=3kFudcBlmqk8rCLFIS8Q6qbM3pxWK9eXVxgLnGDlinE= 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=DwICAg=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4=2rJoswOBQ92PKOEckFLkl8FPEmeAYw5-vJ6W5FNVUsIRT9dNeM3rsFcJOTPpNFJb=sqNi0wE0N-5TvU2CVqKzeYBfBb4jjrcIwejWUItyZYw= ___ Wien mailing list Wien@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

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

A couple of remarks inlined: I did self consistent calculations for each magnetization orientations 1. in directory with name 100 run init_so_lapw 2. choose [1 0 0] magnetization orientation 3. copy directory to the new one with name 001 4. in directory 001 rename names 100 to 001 5. in directory 001 change magnetization orientation in 001.inso to 001 6. runsp -so -orb -dm -p -ec 0.01 -NI -i 200 on both directories after finishing for total energy grep :ENE case.scf for band structure part grep EIGN case.scf With this procedure you can only rely on the total energy, EIGN relys on the "force theorem" and must be done non-selfconsistently. This requires, however, to make one scalarelativistic calc (+U) in a common symmetry, i.e. you must use a struct file which fits both magnetization directions. Then you run init_so (it must not change the symmetry) with eg. 001 direction, runsp -so -orb -i 1 grep EIGN case.scf restore scalarelativistic calc init_so with other direction runsp -so -orb -i 1 grep EIGN case.scf PS: In some cases it is also necessary to run the scf SO calculations for the different directions ALSO with ONE common symmetry, otherwise numerical inconsistencies could occur (eg. in one direction hexagonal symmetry, in another one something else --> may lead to inconsistent k- or FFT-meshes) PPS: Wien2k_19 has a couple of bugs for spin-orbit, see update section in wien2k.at. Please be careful ! to increase k mesh 1. go to directory 100 2. x kgen -so 3. cp 100.klist ../001/001.klist; cp 100.kgen ../001/001.kgen This is not ok in general. One cannot use the 100 k-mesh for 001 direction (except you already have a common symmetry). 4. runsp -so -orb -dm -p -ec 0.01 -NI -i 200 on both directories after finishing for total energy grep :ENE case.scf for band structure part grep EIGN 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 on behalf of Peter Blaha *Sent:* Wednesday, November 29, 2023 4:37 PM *To:* wien@zeus.theochem.tuwien.ac.at *Subject:* Re: [Wien] [EXTERNAL] Re: YCo5 magnetic anisotropy calculations with GGA+U on Co For Eigen you do just ONE iteration ? But how did you start the calculations ? I need your commands, exactly as you typed them (not only the last one, but all the essential history ...) Am 29.11.2023 um 21:07 schrieb Samolyuk, German D. via Wien: I take last set from >grep EIGEN case.scf for two orientations The values in case.scf2up and case.scf2dn are the same 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 on behalf of Peter Blaha *Sent:* Wednesday, November 29, 2023 2:57 PM *To:* 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 = -5.3348728267 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 = -23.450821642 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,

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

I did self consistent calculations for each magnetization orientations 1. in directory with name 100 run init_so_lapw 2. choose [1 0 0] magnetization orientation 3. copy directory to the new one with name 001 4. in directory 001 rename names 100 to 001 5. in directory 001 change magnetization orientation in 001.inso to 001 6. runsp -so -orb -dm -p -ec 0.01 -NI -i 200 on both directories after finishing for total energy >grep :ENE case.scf for band structure part >grep EIGN case.scf to increase k mesh 1. go to directory 100 2. x kgen -so 3. cp 100.klist ../001/001.klist; cp 100.kgen ../001/001.kgen 4. runsp -so -orb -dm -p -ec 0.01 -NI -i 200 on both directories after finishing for total energy >grep :ENE case.scf for band structure part >grep EIGN 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 on behalf of Peter Blaha Sent: Wednesday, November 29, 2023 4:37 PM To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] [EXTERNAL] Re: YCo5 magnetic anisotropy calculations with GGA+U on Co For Eigen you do just ONE iteration ? But how did you start the calculations ? I need your commands, exactly as you typed them (not only the last one, but all the essential history ...) Am 29.11.2023 um 21:07 schrieb Samolyuk, German D. via Wien: > I take last set from > >grep EIGEN case.scf > for two orientations > > The values in case.scf2up and case.scf2dn are the same > > 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 on behalf of > Peter Blaha > *Sent:* Wednesday, November 29, 2023 2:57 PM > *To:* 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 = -5.3348728267 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 = -23.450821642 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 >>

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

For Eigen you do just ONE iteration ? But how did you start the calculations ? I need your commands, exactly as you typed them (not only the last one, but all the essential history ...) Am 29.11.2023 um 21:07 schrieb Samolyuk, German D. via Wien: I take last set from >grep EIGEN case.scf for two orientations The values in case.scf2up and case.scf2dn are the same 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 on behalf of Peter Blaha *Sent:* Wednesday, November 29, 2023 2:57 PM *To:* 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 = -5.3348728267 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 = -23.450821642 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=DwICAg=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4=ehUR2Buww5fZnmxtmucvG4rG0eY-ytyOksYJKFcnpSh81YvCsPa_YPLcVgnGV6Xs=nf3gP4WvSgZ0WXQixWNclwYcFOw9C2S4-fB9Km9aE90= <https://urldefense.us/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien=DwICAg=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4=ehUR2Buww5fZnmxtmucvG4rG0eY-ytyOksYJKFcnpSh81YvCsPa_YPLcVgnGV6Xs=nf3gP4WvSgZ0WXQixWNclwYcFOw9C2S4-fB9Km9aE90=> 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=DwICAg=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4=ehUR2Buww5fZnmxtmucvG4rG0eY-ytyOksYJKFcnpSh81YvCsPa_YPLcVgnGV6Xs=FG4ImVhTGdAMvrN_wwV3CigER_LipQfvTaP957uSDjE= <https://urldefense.us/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=DwICAg=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4=ehUR2Buww5fZnmxtmucvG4rG0eY-ytyOksYJKFcnpSh81YvCsPa_YPLcVgnGV6Xs=FG4ImVhTGdAMvrN_wwV3CigER_LipQfvTaP957uSDjE=> -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.at WIEN2k: https://urldefense.us/v2/url?u=http-3A__www.wien2k.at=DwICAg=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4=ehUR2Buww5fZnmxtmucvG4rG0eY-ytyOksYJKFcnpSh81YvCsPa_YPLcVgnGV6Xs=IitTpMm41OFhN-Au4l57q3yUam7I8dV_VlmLzKwEpMg= <https://urldefense.us/v2/url?u=http-3A__www.wien2k.at=DwICAg=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GA

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

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 on behalf of Peter Blaha Sent: Wednesday, November 29, 2023 2:57 PM To: 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 = -5.3348728267 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 = -23.450821642 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=DwICAg=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4=ehUR2Buww5fZnmxtmucvG4rG0eY-ytyOksYJKFcnpSh81YvCsPa_YPLcVgnGV6Xs=nf3gP4WvSgZ0WXQixWNclwYcFOw9C2S4-fB9Km9aE90= > 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=DwICAg=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4=ehUR2Buww5fZnmxtmucvG4rG0eY-ytyOksYJKFcnpSh81YvCsPa_YPLcVgnGV6Xs=FG4ImVhTGdAMvrN_wwV3CigER_LipQfvTaP957uSDjE= -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: https://urldefense.us/v2/url?u=http-3A__www.wien2k.at=DwICAg=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4=ehUR2Buww5fZnmxtmucvG4rG0eY-ytyOksYJKFcnpSh81YvCsPa_YPLcVgnGV6Xs=IitTpMm41OFhN-Au4l57q3yUam7I8dV_VlmLzKwEpMg= WWW: https://urldefense.us/v2/url?u=http-3A__www.imc.tuwien.ac.at=DwICAg=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4=ehUR2Buww5fZnmxtmucvG4rG0eY-ytyOksYJKFcnpSh81YvCsPa_YPLcVgnGV6Xs=glau7RiwZ1MSLg1c_eje7Osh4VPsrX0zKeoUeUy42Uc= - ___ 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=DwICAg=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4=ehUR2Buww5fZnmxtmucvG4rG0eY-ytyOksYJKFcnpSh81YvCsPa_YPLcVgnGV6Xs=nf3gP4WvSgZ0WXQixWNclwYcFOw9C2S4-fB9Km9aE90= SEARCH the MAILING-LIST at: https://urldefense.us/v2/url?u=http-3A__www.mail-2Darchive.co

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

I take last set from >grep EIGEN case.scf for two orientations The values in case.scf2up and case.scf2dn are the same 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 on behalf of Peter Blaha Sent: Wednesday, November 29, 2023 2:57 PM To: 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 = -5.3348728267 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 = -23.450821642 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=DwICAg=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4=ehUR2Buww5fZnmxtmucvG4rG0eY-ytyOksYJKFcnpSh81YvCsPa_YPLcVgnGV6Xs=nf3gP4WvSgZ0WXQixWNclwYcFOw9C2S4-fB9Km9aE90= > 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=DwICAg=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4=ehUR2Buww5fZnmxtmucvG4rG0eY-ytyOksYJKFcnpSh81YvCsPa_YPLcVgnGV6Xs=FG4ImVhTGdAMvrN_wwV3CigER_LipQfvTaP957uSDjE= -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: https://urldefense.us/v2/url?u=http-3A__www.wien2k.at=DwICAg=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4=ehUR2Buww5fZnmxtmucvG4rG0eY-ytyOksYJKFcnpSh81YvCsPa_YPLcVgnGV6Xs=IitTpMm41OFhN-Au4l57q3yUam7I8dV_VlmLzKwEpMg= WWW: https://urldefense.us/v2/url?u=http-3A__www.imc.tuwien.ac.at=DwICAg=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4=ehUR2Buww5fZnmxtmucvG4rG0eY-ytyOksYJKFcnpSh81YvCsPa_YPLcVgnGV6Xs=glau7RiwZ1MSLg1c_eje7Osh4VPsrX0zKeoUeUy42Uc= - ___ 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=DwICAg=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4=ehUR2Buww5fZnmxtmucvG4rG0eY-ytyOksYJKFcnpSh81YvCsPa_YPLcVgnGV6Xs=nf3gP4WvSgZ0WXQixWNclwYcFOw9C2S4-fB9Km9aE90= SEARCH the MAILING-LIST at: https://urldefense.us