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
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
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
[Wien] YCo5 magnetic anisotropy calculations with GGA+U on Co
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 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] SOC value \zeta
Dear Gerhard,
Thank your for detailed answer.
If I understand it correctly the SOC part is introduced to the hamiltonian as
(1)
following the expression for wave function phi (2.4 in the manual)
|phi_k(r)> = \sum_{L} [A_{L, k}u_L(r) + B_{L, k}{\dot u_L(r)}] Y_L
the expression (1) is naturally calculated as sum of four contributions and the
first one has
\int dr u_L(r) \zeta u_L'(r). Again if I understand it correctly this integral
is calculated in the code and it's the value I'm interested in.
Best,
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 Fecher,
Gerhard
Sent: Friday, August 18, 2023 4:13 AM
To: A Mailing list for WIEN2k users
Subject: [EXTERNAL] Re: [Wien] SOC value \zeta
Dear German,
as mentioned by Peter
https://urldefense.us/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg09672.html=DwIGaQ=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4=OsbEKiRMVyoB6JJ9cR0TBU0G3VtOXEqJhXaWmGQ8ribakT8R1LoQvMUNDI4mByuR=UIakgS3uhi68CwcKv4g46tpXC0-ZvZ8f_A2rVPjmMdM=
one may use the potential to estimate the spin-orbit coupling strength.
That is one may find the average of 1/r dV/dr by integration over space,
taking care that the potential is not spherical (as in a free atom) and thus
depends not just on r but also on theta and phi.
(potential files from lapw0: spherical part: case.vsp and non-spherical part:
case.vns., check the mesh and if they contain V or r*V !)
- Care has to be taken on the singularity at the nucleus (r=0) as mentioned
previously, check r_0 !
- But which space do you take for the integration in case you have different
atoms ?
the muffin tin spheres or some Bader basins ?
This is also the problem when 'estimating' so called site specific magnetic
moments,
the 'size' of the individual atoms in compounds is not known a priori !
To calculate you have to understand the wave functions in FPLAPW
as mentioned by Peter in
https://urldefense.us/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg22739.html=DwIGaQ=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4=OsbEKiRMVyoB6JJ9cR0TBU0G3VtOXEqJhXaWmGQ8ribakT8R1LoQvMUNDI4mByuR=wUyUKaXnqM6OAq2CDj8BVF5eGvoneLd5IH_t4pv1N_E=
Note that the wave functions (of the valence electrons) are k-dependent
This you see from the spin orbit splitting of the bands that depends on the
direction in k-space.
Maybe you also think too much in atomic physics, where the spin orbit splitting
does not depend k or any direction.
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Samolyuk,
German D. via Wien [wien@zeus.theochem.tuwien.ac.at]
Gesendet: Donnerstag, 17. August 2023 17:43
An: A Mailing list for WIEN2k users
Cc: Samolyuk, German D.
Betreff: Re: [Wien] SOC value \zeta
Gerhard,
I wanted to know , i.e. part added to the hamiltonian
resulting in eigenvalues and eigenvectors in case of added SOC and calculated
using basis of wf obtained in no SOC case. The <(\sigma * l)> part I can
calculate from density matrix output.
Gavin,
Thank you, the references help, but I'd rather don't hack the code .
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)
From: Wien on behalf of Fecher,
Gerhard
Sent: Thursday, August 17, 2023 2:23 AM
To: A Mailing list for WIEN2k users
Subject: [EXTERNAL] Re: [Wien] SOC value \zeta
I don't understand the question,
what do you like to know, \zeta (proportional to 1/r dV/dr) for each atom or
the orbital moment (m_l) for each atom ?
The r dependence tells you already that there is no single value for 'zeta =
zeta(r)'
SO is calculated directly from dV/dr which is not printed somewhere, however
for a pure Coulomb potential (Z/r) it depends on the ordinal number Z of the
atom,
This explains why the spin orbit interaction is stronger for 'heavier' atoms.
|1/r dV/dr| becomes large in the vicinity of the nucleus (infinity at r=0) for
all atoms.
This explains why the spin-orbit splitting is large for core level (the larger
the closer they are (in average) to the nucleus) and small for semi-core or
valence level, as these electrons are in average farer away from the nucleus.
C
Re: [Wien] SOC value \zeta
Gerhard,
I wanted to know , i.e. part added to the hamiltonian
resulting in eigenvalues and eigenvectors in case of added SOC and calculated
using basis of wf obtained in no SOC case. The <(\sigma * l)> part I can
calculate from density matrix output.
Gavin,
Thank you, the references help, but I'd rather don't hack the code .
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)
From: Wien on behalf of Fecher,
Gerhard
Sent: Thursday, August 17, 2023 2:23 AM
To: A Mailing list for WIEN2k users
Subject: [EXTERNAL] Re: [Wien] SOC value \zeta
I don't understand the question,
what do you like to know, \zeta (proportional to 1/r dV/dr) for each atom or
the orbital moment (m_l) for each atom ?
The r dependence tells you already that there is no single value for 'zeta =
zeta(r)'
SO is calculated directly from dV/dr which is not printed somewhere, however
for a pure Coulomb potential (Z/r) it depends on the ordinal number Z of the
atom,
This explains why the spin orbit interaction is stronger for 'heavier' atoms.
|1/r dV/dr| becomes large in the vicinity of the nucleus (infinity at r=0) for
all atoms.
This explains why the spin-orbit splitting is large for core level (the larger
the closer they are (in average) to the nucleus) and small for semi-core or
valence level, as these electrons are in average farer away from the nucleus.
Check the manual how to have the orbital moments printed.
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Samolyuk,
German D. via Wien [wien@zeus.theochem.tuwien.ac.at]
Gesendet: Mittwoch, 16. August 2023 23:20
An: wien@zeus.theochem.tuwien.ac.at
Cc: Samolyuk, German D.
Betreff: [Wien] SOC value \zeta
Dear colleagues,
I'm running wien2k version WIEN2K_19_LI on linux cluster. The goal is to
analyze magnetic anisotropy energy in YCo_5 intermetallic.
As it was explained in few presentation discussing SOC implementation in wien2K
it's added in following form
\zeta ({\vec \sigma}{\vec l}), where \zeta = 1/(2Mc^2) 1/r^2 dV/dr.
Question: is it possible to output value \zeta for each atom, orbital moment?
I cant find it in output files and was not able to find following discussion
in archive.
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)
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[Wien] SOC value \zeta
Dear colleagues,
I'm running wien2k version WIEN2K_19_LI on linux cluster. The goal is to
analyze magnetic anisotropy energy in YCo_5 intermetallic.
As it was explained in few presentation discussing SOC implementation in wien2K
it's added in following form
\zeta ({\vec \sigma}{\vec l}), where \zeta = 1/(2Mc^2) 1/r^2 dV/dr.
Question: is it possible to output value \zeta for each atom, orbital moment?
I cant find it in output files and was not able to find following discussion
in archive.
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
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
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