Re: [Wien] orbital moment-mBJ
High Komal, please consult the LAPWDM sections in the user guide. There calculation of the orbital moment is explained. Best regards, Martin Pieper --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 17.11.2016 13:35, schrieb Komal Bapna: Dear Wein users I am using mBJ potential to perform spin-polarised calculations on a perovskite structure. The scf file shows spin magnetic moment. Can I have the info about its orbital moment also using "runsp" command as I have used or I need to give some more command . Please reply Regards -- KOMAL ___ 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] orbital moment-mBJ
Dear Wein users I am using mBJ potential to perform spin-polarised calculations on a perovskite structure. The scf file shows spin magnetic moment. Can I have the info about its orbital moment also using "runsp" command as I have used or I need to give some more command . Please reply Regards -- *Komal* ___ 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] orbital moment
Dear Prof. Blaha, ? I have calculated the spin-orbit effect with spin-polarized calculations for a tetragonal perovskite system?contains lanthanide. ? According to the userguide first I run simple scf cycle with spin-polarized condition then save the data and after that I include spin-orbit effect. ? The programme is successfully terminated but I am unable to find the orbital magnetic moment of lanthanide ion. ? In case.scf files?I found only spin dependent magnetic moment. ? Will you be kind enough to let me know where I will find the orbital magnetic moment. ? ? With regards, T. P. Sinha ? From: Prof. T. P. Sinha Department of Physics Bose Institute 93/1, Acharya Prafulla Chandra Road Kolkata - 79, India Cell No. 09830159422 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110911/7510af73/attachment.htm
[Wien] orbital moment
did you ask in case.indm or case.indmc to calculate the orbital moment ? Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;tripurari sinha [sinha_tp at yahoo.com] Gesendet: Montag, 12. September 2011 08:44 Bis: blaha at theochem.tuwien.ac.at Cc: Wien at zeus.theochem.tuwien.ac.at Betreff: [Wien] orbital moment Dear Prof. Blaha, I have calculated the spin-orbit effect with spin-polarized calculations for a tetragonal perovskite system contains lanthanide. According to the userguide first I run simple scf cycle with spin-polarized condition then save the data and after that I include spin-orbit effect. The programme is successfully terminated but I am unable to find the orbital magnetic moment of lanthanide ion. In case.scf files I found only spin dependent magnetic moment. Will you be kind enough to let me know where I will find the orbital magnetic moment. With regards, T. P. Sinha From: Prof. T. P. Sinha Department of Physics Bose Institute 93/1, Acharya Prafulla Chandra Road Kolkata - 79, India Cell No. 09830159422
[Wien] orbital moment
I have calculated the spin-orbit effect with spin-polarized calculations for a tetragonal perovskite system contains lanthanide. According to the userguide first I run simple scf cycle with spin-polarized condition then save the data and after that I include spin-orbit effect. The programme is successfully terminated but I am unable to find the orbital magnetic moment of lanthanide ion. In case.scf files I found only spin dependent magnetic moment. Will you be kind enough to let me know where I will find the orbital magnetic moment. You need to run lapwdm after finishing the scf cycle (it takes only a few seconds), with '1 3' in the last line of case.indmc. The orbital moment for each selected orbital will be printed in case.scfdmup. See the usersguide, section 'lapwdm'. Stefaan
[Wien] orbital moment
Please check the scf file of the second method. Besides :ORB006: ORBITAL MOMENT: 0.00796 0.0 0.0 PROJECTION ON M 0.00796 You also have lines :POM002UP:Partial ORBITAL MOMENT in global orthog. system= -0.00015 -0.00015 -0.00015 :POM002DN:Partial ORBITAL MOMENT in global orthog. system= 0.41806 0.41806 0.41806 :ORB002: ORBITAL MOMENT: 0.41792 0.41792 0.41792 PROJECTION ON M 0.72386 Obviously, for each state (which contains spin-up AND dn components after lapwso), the two spin-parts are projected out and the orbital moment is calculated separately for both spin contributions. The first method gives only the projection on M. Am 03.05.2011 15:42, schrieb Md. Fhokrul Islam: Hi Prof Blaha, Thank you for your suggestions on orbital moment of the empty states and I am working on it now. But I have still problem with the interpretation of up and down orbital moments in the case.scfdmup file. I followed your suggestion and have calculated orbital moment with 'method 1' after 2nd scf cycle but I have got exactly the same result. So I couldn't figure out the correspondence between method 1 and method 2 as I mentioned in my previous email (below). case.scfdmup: Spin-polarized + s-o calculation, M|| 0.000 0.000 1.000 Calculation of X, X=c*Xr(r)*Xls(l,s) Xr(r) = I Xls(l,s) = L(dzeta) c= 1.0 atom L up dn total :XOP006 2 -0.8 0.02528 0.02519 0.0 I think there may be some confusion about my earlier question. My question was what these up and down in case.scfdmup file means? Does it mean lapwdm is calculating orbital moment operator parallel (up) and anti-parallel (down) to magnetization direction? Thanks again for your help. Fhokrul Date: Tue, 3 May 2011 07:30:10 +0200 From: pblaha at theochem.tuwien.ac.at To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] orbital moment Calculate also after the second scf cycle the orbital moment with method 1. You will see its correspondence. In addition, check the scf file for details. Also there the components are decomposed into spin-up and dn. For empty states: lapwdm uses the weights (occupations) from lapw2. Thus you can eg. increase the number of electrons in case.in2c, run x lapw2 -so -up and then lapwdm to get the moments up to higher energies, Am 02.05.2011 13:13, schrieb Md. Fhokrul Islam: Hi Prof. Blaha, I am trying to calculate orbital moments and I have couple of questions. I have done the calculations in two different ways following the user guide. Method 1: GGA+SO I setup the case.indmc file for the the atom I am interested in and run scf cycles and x lapwdm -c -so -up The output file (case.scfdmup) shows atom L up dn total :XOP006 2 -0.8 0.02528 0.02519 0.0 Method 2: GGA+U+SO I added U to the same atom above and run scf cycle. When I grep orbital moment I get, :ORB006: ORBITAL MOMENT: 0.00796 0.0 0.0 PROJECTION ON M 0.00796 Clearly, in the 2nd method it calculates components of orbital moment along with projection of the moment along magnetization direction, which in my case is 100. My question is what it calculates in method 1? What does it mean by up/dn? Is it calculating total moment (sum of Lx, Ly, Lz) and taking the projection parallel (up) and anti-parallel (dn) to magnetization direction? My final question is how can I calculate orbital moment of empty states? Is there any note where I can find these calculations with some detail? Thank you, Fhokrul ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at - ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] orbital moment
Hi Prof. Blaha, Thank you very much for the clarification. Fhokrul Date: Wed, 4 May 2011 11:25:39 +0200 From: pblaha at theochem.tuwien.ac.at To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] orbital moment Please check the scf file of the second method. Besides :ORB006: ORBITAL MOMENT: 0.00796 0.0 0.0 PROJECTION ON M 0.00796 You also have lines :POM002UP:Partial ORBITAL MOMENT in global orthog. system= -0.00015 -0.00015 -0.00015 :POM002DN:Partial ORBITAL MOMENT in global orthog. system= 0.41806 0.41806 0.41806 :ORB002: ORBITAL MOMENT: 0.41792 0.41792 0.41792 PROJECTION ON M 0.72386 Obviously, for each state (which contains spin-up AND dn components after lapwso), the two spin-parts are projected out and the orbital moment is calculated separately for both spin contributions. The first method gives only the projection on M. Am 03.05.2011 15:42, schrieb Md. Fhokrul Islam: Hi Prof Blaha, Thank you for your suggestions on orbital moment of the empty states and I am working on it now. But I have still problem with the interpretation of up and down orbital moments in the case.scfdmup file. I followed your suggestion and have calculated orbital moment with 'method 1' after 2nd scf cycle but I have got exactly the same result. So I couldn't figure out the correspondence between method 1 and method 2 as I mentioned in my previous email (below). case.scfdmup: Spin-polarized + s-o calculation, M|| 0.000 0.000 1.000 Calculation of X, X=c*Xr(r)*Xls(l,s) Xr(r) = I Xls(l,s) = L(dzeta) c= 1.0 atom L up dn total :XOP006 2 -0.8 0.02528 0.02519 0.0 I think there may be some confusion about my earlier question. My question was what these up and down in case.scfdmup file means? Does it mean lapwdm is calculating orbital moment operator parallel (up) and anti-parallel (down) to magnetization direction? Thanks again for your help. Fhokrul Date: Tue, 3 May 2011 07:30:10 +0200 From: pblaha at theochem.tuwien.ac.at To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] orbital moment Calculate also after the second scf cycle the orbital moment with method 1. You will see its correspondence. In addition, check the scf file for details. Also there the components are decomposed into spin-up and dn. For empty states: lapwdm uses the weights (occupations) from lapw2. Thus you can eg. increase the number of electrons in case.in2c, run x lapw2 -so -up and then lapwdm to get the moments up to higher energies, Am 02.05.2011 13:13, schrieb Md. Fhokrul Islam: Hi Prof. Blaha, I am trying to calculate orbital moments and I have couple of questions. I have done the calculations in two different ways following the user guide. Method 1: GGA+SO I setup the case.indmc file for the the atom I am interested in and run scf cycles and x lapwdm -c -so -up The output file (case.scfdmup) shows atom L up dn total :XOP006 2 -0.8 0.02528 0.02519 0.0 Method 2: GGA+U+SO I added U to the same atom above and run scf cycle. When I grep orbital moment I get, :ORB006: ORBITAL MOMENT: 0.00796 0.0 0.0 PROJECTION ON M 0.00796 Clearly, in the 2nd method it calculates components of orbital moment along with projection of the moment along magnetization direction, which in my case is 100. My question is what it calculates in method 1? What does it mean by up/dn? Is it calculating total moment (sum of Lx, Ly, Lz) and taking the projection parallel (up) and anti-parallel (dn) to magnetization direction? My final question is how can I calculate orbital moment of empty states? Is there any note where I can find these calculations with some detail? Thank you, Fhokrul ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at - ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha
[Wien] orbital moment
Calculate also after the second scf cycle the orbital moment with method 1. You will see its correspondence. In addition, check the scf file for details. Also there the components are decomposed into spin-up and dn. For empty states: lapwdm uses the weights (occupations) from lapw2. Thus you can eg. increase the number of electrons in case.in2c, run x lapw2 -so -up and then lapwdm to get the moments up to higher energies, Am 02.05.2011 13:13, schrieb Md. Fhokrul Islam: Hi Prof. Blaha, I am trying to calculate orbital moments and I have couple of questions. I have done the calculations in two different ways following the user guide. Method 1: GGA+SO I setup the case.indmc file for the the atom I am interested in and run scf cycles and x lapwdm -c -so -up The output file (case.scfdmup) shows atom L up dn total :XOP006 2 -0.8 0.02528 0.02519 0.0 Method 2: GGA+U+SO I added U to the same atom above and run scf cycle. When I grep orbital moment I get, :ORB006: ORBITAL MOMENT: 0.00796 0.0 0.0 PROJECTION ON M 0.00796 Clearly, in the 2nd method it calculates components of orbital moment along with projection of the moment along magnetization direction, which in my case is 100. My question is what it calculates in method 1? What does it mean by up/dn? Is it calculating total moment (sum of Lx, Ly, Lz) and taking the projection parallel (up) and anti-parallel (dn) to magnetization direction? My final question is how can I calculate orbital moment of empty states? Is there any note where I can find these calculations with some detail? Thank you, Fhokrul ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
[Wien] orbital moment
Hi Prof Blaha, Thank you for your suggestions on orbital moment of the empty states and I am working on it now. But I have still problem with the interpretation of up and down orbital moments in the case.scfdmup file. I followed your suggestion and have calculated orbital moment with 'method 1' after 2nd scf cycle but I have got exactly the same result. So I couldn't figure out the correspondence between method 1 and method 2 as I mentioned in my previous email (below). case.scfdmup: Spin-polarized + s-o calculation, M|| 0.000 0.000 1.000 Calculation of X, X=c*Xr(r)*Xls(l,s) Xr(r)= I Xls(l,s) = L(dzeta) c= 1.0 atom Lup dn total :XOP006 2-0.8 0.02528 0.02519 0.0 I think there may be some confusion about my earlier question. My question was what these up and down in case.scfdmup file means? Does it mean lapwdm is calculating orbital moment operator parallel (up) and anti-parallel (down) to magnetization direction? Thanks again for your help. Fhokrul Date: Tue, 3 May 2011 07:30:10 +0200 From: pblaha at theochem.tuwien.ac.at To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] orbital moment Calculate also after the second scf cycle the orbital moment with method 1. You will see its correspondence. In addition, check the scf file for details. Also there the components are decomposed into spin-up and dn. For empty states: lapwdm uses the weights (occupations) from lapw2. Thus you can eg. increase the number of electrons in case.in2c, run x lapw2 -so -up and then lapwdm to get the moments up to higher energies, Am 02.05.2011 13:13, schrieb Md. Fhokrul Islam: Hi Prof. Blaha, I am trying to calculate orbital moments and I have couple of questions. I have done the calculations in two different ways following the user guide. Method 1: GGA+SO I setup the case.indmc file for the the atom I am interested in and run scf cycles and x lapwdm -c -so -up The output file (case.scfdmup) shows atom L up dn total :XOP006 2 -0.8 0.02528 0.02519 0.0 Method 2: GGA+U+SO I added U to the same atom above and run scf cycle. When I grep orbital moment I get, :ORB006: ORBITAL MOMENT: 0.00796 0.0 0.0 PROJECTION ON M 0.00796 Clearly, in the 2nd method it calculates components of orbital moment along with projection of the moment along magnetization direction, which in my case is 100. My question is what it calculates in method 1? What does it mean by up/dn? Is it calculating total moment (sum of Lx, Ly, Lz) and taking the projection parallel (up) and anti-parallel (dn) to magnetization direction? My final question is how can I calculate orbital moment of empty states? Is there any note where I can find these calculations with some detail? Thank you, Fhokrul ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at - ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110503/48303f0b/attachment.htm
[Wien] orbital moment
Hi Prof. Blaha, I am trying to calculate orbital moments and I have couple of questions. I have done the calculations in two different ways following the user guide. Method 1: GGA+SO I setup the case.indmc file for the the atom I am interested in and run scf cycles and x lapwdm -c -so -up The output file (case.scfdmup) shows atom L updn total :XOP006 2-0.8 0.02528 0.02519 0.0 Method 2: GGA+U+SO I added U to the same atom above and run scf cycle. When I grep orbital moment I get, :ORB006: ORBITAL MOMENT: 0.00796 0.0 0.0 PROJECTION ON M 0.00796 Clearly, in the 2nd method it calculates components of orbital moment along with projection of the moment along magnetization direction, which in my case is 100. My question is what it calculates in method 1? What does it mean by up/dn? Is it calculating total moment (sum of Lx, Ly, Lz) and taking the projection parallel (up) and anti-parallel (dn) to magnetization direction? My final question is how can I calculate orbital moment of empty states? Is there any note where I can find these calculations with some detail? Thank you, Fhokrul -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110502/42776e6e/attachment.htm
[Wien] orbital moment ?
Dear Prof. Blaha and Wien2K users, I am working on single Fe impurity in some sp metals. I am getting Orbital moment almost zero in GGA+U calculation always, whereas Orbital polarization gives L~ 2. Is it necessary to do orbital polarization for single impurity in sp metals ? The orbital moment of Fe in transition metal hosts vanishes due to crystal field effects. My question is where one should go for orbital polarization calculation especially ? with sincere regards susanta -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101112/b14a5dfe/attachment.htm
[Wien] Orbital moment
run xlapwdm -up or click dm switch on the w2web. You can find orbital moment in case.scfdmup file. 2010/10/27 Jin Hyo-sun turtle1210 at hanmail.net Dear all, I am calculating spin-orbit coupling calculations. But i didn't find orbital moments in scf file. Where do i find orbital moments? thank you. ??? ?? ?? ??? ^^ turtle1210 at hanmail.net ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101027/b8b78ae3/attachment.htm
[Wien] orbital moment and LDA+U
AFTER the scf-cycle (runsp -orb -so) you change case.indmc as indicated in the UG and run x lapwdm -so -up twice with the inputs for orbital and dipolar HFF. Am 15.06.2010 03:08, schrieb Bin Shao: Dear Peter Blaha, Thank you for your reply. If I want to do a calculation using LDA+U+SO to get HFF, how to set the values of RINDEX and LSINDEX, thank you in advance. On Mon, Jun 14, 2010 at 1:06 PM, Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at wrote: Now I want to calculate the orbital moment of Fe atom and I have some problems: Yes, you need to include SO to get the orbital moment. 1 Should I do the calculation with SOC if I want to calculate the orbital moment? Or just set the RINDEX=1LSINDEX=3 in the case.indm and add -dm in the runsp command. 2 Since I need use LDA+U and set RINDEX=0LSINDEX=0 in case.indm to get a correct result, how can I set the RINDEX=1LSINDEX=3 in the case.indm to get the orbital moment? When using SO + LDA+U the orbital moment will be automatically printed (with the default RINDEX=0LSINDEX=0). 3 In the notes about spin-orbit, I found s-o non-scf and how can I achieve this? runsp -orb -so -i 1 -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at - ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Bin Shao College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com mailto:binshao1118 at gmail.com ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materialchemie, TU Wien Getreidemarkt 9 A-1060 Vienna Austria
[Wien] orbital moment and LDA+U
Now I want to calculate the orbital moment of Fe atom and I have some problems: Yes, you need to include SO to get the orbital moment. 1 Should I do the calculation with SOC if I want to calculate the orbital moment? Or just set the RINDEX=1LSINDEX=3 in the case.indm and add -dm in the runsp command. 2 Since I need use LDA+U and set RINDEX=0LSINDEX=0 in case.indm to get a correct result, how can I set the RINDEX=1LSINDEX=3 in the case.indm to get the orbital moment? When using SO + LDA+U the orbital moment will be automatically printed (with the default RINDEX=0LSINDEX=0). 3 In the notes about spin-orbit, I found s-o non-scf and how can I achieve this? runsp -orb -so -i 1 -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
