Re: [Wien] SO+U
The most basic thing you want to do is read the User Guide. Especially sections on SO and orbital potentials (in my Wien2k 12.1 version sec. 4.5.5, 5.2.17 on initso_lapw, sec. 7.2 on orb, sec. 7.4 on lapxwo, sec. 7.7 on lapwdm, the example fcc-Ni, sections 8.1, 8.2 on tetra and qtl to plot the DOS). The steps you should take are explained in quite some detail there: converge your case spin-polarized; save; initialize SO; converge with SO; save; switch on U; converge and save; do what you have to do generate the DOS. Personally I am a fan of w2web - it helps to avoid mistakes with the numerous program options. Good luck, Martin Am 28.07.2014 23:55, schrieb Tuan Vu: Hi WIen2k I want use SO+U . but i dont know what first need do and step after , i can you tell me how i can. and how to plot DOS with SO+U ___ 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 ___ 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
[Wien] Choice of magnetization axis in the case with spin-orbit coupling
Dear Peter and Wien2k users, For the spin-orbit case, when we run initso_lapw, we are prompted to choose the moment direction Please select the direction of the moment ( h k l ) I notice that the choices of e.g., (0 0 1) and (0 0 -1) give slight different values. In particular, when I choose (0 0 1), I obtain from LDA+U+SO :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.32640 :MMI001: MAGNETIC MOMENT IN SPHERE 1= -4.71648 :ORB001: ORBITAL MOMENT: 0.0 0.0 4.59939 PROJECTION ON M 4.59939 while with (0 0 -1), I obtain from LDA+U+SO with the rest of conditions the same :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.34861 :MMI001: MAGNETIC MOMENT IN SPHERE 1= -4.72342 :ORB001: ORBITAL MOMENT: 0.0 0.0 4.52838 PROJECTION ON M -4.52838 Should I always use positive values for (h k l)? Or should I choose (0 0 1) when I prepare the spin moment to be up, that is, during the stage of instgen_lapw -ask select spinpolarization up, dn or non-magnetic ( u, d, n ) u while (0 0 -1) when I prepare the spin moment to be down, that is, during the stage of instgen_lapw -ask select spinpolarization up, dn or non-magnetic ( u, d, n ) d I appreciate if you can share your thought. Thanks, Jianxin ___ 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] Choice of magnetization axis in the case with spin-orbit coupling
You must try different directions in order to find the magnetization easy axis. Such a direction is perhaps experimentally know in your case. Thus you can check by considering few crystallographic directions. Should I always use positive values for (h k l)? Or should I choose (0 0 1) when I prepare the spin moment to be up, that is, during the stage of instgen_lapw -ask The answer is no. The spin sign (up/down) has no relationship with the direction of the magnetic moment. You are just imposing a given direction in real-space for the magnetic moments when you specify the (h k l) direction. Cheers Xavier Le 29/07/2014 16:04, Zhu, Jianxin a écrit : Dear Peter and Wien2k users, For the spin-orbit case, when we run initso_lapw, we are prompted to choose the moment direction Please select the direction of the moment ( h k l ) I notice that the choices of e.g., (0 0 1) and (0 0 -1) give slight different values. In particular, when I choose (0 0 1), I obtain from LDA+U+SO :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.32640 :MMI001: MAGNETIC MOMENT IN SPHERE 1= -4.71648 :ORB001: ORBITAL MOMENT: 0.0 0.0 4.59939 PROJECTION ON M 4.59939 while with (0 0 -1), I obtain from LDA+U+SO with the rest of conditions the same :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.34861 :MMI001: MAGNETIC MOMENT IN SPHERE 1= -4.72342 :ORB001: ORBITAL MOMENT: 0.0 0.0 4.52838 PROJECTION ON M -4.52838 Should I always use positive values for (h k l)? Or should I choose (0 0 1) when I prepare the spin moment to be up, that is, during the stage of instgen_lapw -ask select spinpolarization up, dn or non-magnetic ( u, d, n ) u while (0 0 -1) when I prepare the spin moment to be down, that is, during the stage of instgen_lapw -ask select spinpolarization up, dn or non-magnetic ( u, d, n ) d I appreciate if you can share your thought. Thanks, Jianxin ___ 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 ___ 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] Choice of magnetization axis in the case with spin-orbit coupling
Dear Xavier, Thanks a lot for the suggestion. When we say such a direction is perhaps experimentally known and we impose a given direction in real-space for the magnetic moment moments when we specify the (h k l) direction, do the magnetic moment mean the total magnetic moment, which is the sum of spin and orbital moments? In my system, we have a significant contribution of orbital moment, which is even larger than the spin moment. Best, Jianxin From: Rocquefelte xavier.rocquefe...@cnrs-imn.frmailto:xavier.rocquefe...@cnrs-imn.fr Organization: IMN Nantes Reply-To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.atmailto:wien@zeus.theochem.tuwien.ac.at Date: Tuesday, July 29, 2014 9:38 AM To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.atmailto:wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Choice of magnetization axis in the case with spin-orbit coupling You must try different directions in order to find the magnetization easy axis. Such a direction is perhaps experimentally know in your case. Thus you can check by considering few crystallographic directions. Should I always use positive values for (h k l)? Or should I choose (0 0 1) when I prepare the spin moment to be up, that is, during the stage of instgen_lapw -ask The answer is no. The spin sign (up/down) has no relationship with the direction of the magnetic moment. You are just imposing a given direction in real-space for the magnetic moments when you specify the (h k l) direction. Cheers Xavier Le 29/07/2014 16:04, Zhu, Jianxin a écrit : Dear Peter and Wien2k users, For the spin-orbit case, when we run initso_lapw, we are prompted to choose the moment direction Please select the direction of the moment ( h k l ) I notice that the choices of e.g., (0 0 1) and (0 0 -1) give slight different values. In particular, when I choose (0 0 1), I obtain from LDA+U+SO :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.32640 :MMI001: MAGNETIC MOMENT IN SPHERE 1= -4.71648 :ORB001: ORBITAL MOMENT: 0.0 0.0 4.59939 PROJECTION ON M 4.59939 while with (0 0 -1), I obtain from LDA+U+SO with the rest of conditions the same :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.34861 :MMI001: MAGNETIC MOMENT IN SPHERE 1= -4.72342 :ORB001: ORBITAL MOMENT: 0.0 0.0 4.52838 PROJECTION ON M -4.52838 Should I always use positive values for (h k l)? Or should I choose (0 0 1) when I prepare the spin moment to be up, that is, during the stage of instgen_lapw -ask select spinpolarization up, dn or non-magnetic ( u, d, n ) u while (0 0 -1) when I prepare the spin moment to be down, that is, during the stage of instgen_lapw -ask select spinpolarization up, dn or non-magnetic ( u, d, n ) d I appreciate if you can share your thought. Thanks, Jianxin ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.atmailto: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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.atmailto: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 ___ 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
