[Wien] How to calculate orbital moment and HFF?
Dear all, I am running wien version 9.2 on a machine of type cluster with operating system Centos 5.4, fortran compiler ifort and math libraries intel mkl. The purpose of my calculations in to get quantity orbital moment, HFF of spin contribution and orbital contribution. For testing, I use a simple case bcc Fe. I have read the ref. Notes about spin-orbit and New notes, Hyperfinefield calculations by P. Novak, Prague and userguider. And I note that in usergudier :ORBxx Orbital magnetic moment of atom xx (needs SO calculations and LAPWDM). :HFFxx Hyperfine field of atom xx (in kGauss). So I did a calculation without SO, then did a calculation with SO (by using initso_lapw) and LAPWDM (manually). Here is the content of my input files: Fe.inso -- WFFIL 4 1 0 llmax,ipr,kpot -10. 1.5 emin,emax (output energy window) 0. 0. 1. direction of magnetization (lattice vectors) 0 number of atoms for which RLO is added 1 -4.97 0.0005 atom number,e-lo,de (case.in1), repeat NX times 0 0 0 0 0number of atoms for which SO is switch off; atoms -- Fe.indm Fe.indmc -- -9. 1 1 1 2 3 3 -- When the calculation finished, I checked the file of Fe.scf, but did not find the :ORBxx. And I did not understand that whether the quantity of HFF from the spin (orbit) contribution can be get by setting RINDEX=3 LSINDEX=3 (RINDEX=3 LSINDEX=5). Any suggestions will be appriciate. Thank you in advance. Best regards, -- Bin Shao College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100506/b039265a/attachment.htm
[Wien] How to calculate orbital moment and HFF?
You did it correctly, but looked at the wrong place for the final information. * run a regular scf-cycle (with spin-orbit) * execute lapwdm for spin-up, with the same options as you see in :log for lapw2 (x lapwdm -up +other options) * finally, look in case.scfdmup where you will find the orbital hff for all atoms and orbitals that you requested in case.indmc Similarly for the dipolar contribution to the hff (with rindex=3 and rindex=5). The label :ORBxxx in case.scf appears only if you do a LDA+U calculation, and gives then the same number you could find by lapwdm. Stefaan Bin Shao wrote: Dear all, I am running wien version 9.2 on a machine of type cluster with operating system Centos 5.4, fortran compiler ifort and math libraries intel mkl. The purpose of my calculations in to get quantity orbital moment, HFF of spin contribution and orbital contribution. For testing, I use a simple case bcc Fe. I have read the ref. Notes about spin-orbit and New notes, Hyperfinefield calculations by P. Novak, Prague and userguider. And I note that in usergudier :ORBxx Orbital magnetic moment of atom xx (needs SO calculations and LAPWDM). :HFFxx Hyperfine field of atom xx (in kGauss). So I did a calculation without SO, then did a calculation with SO (by using initso_lapw) and LAPWDM (manually). Here is the content of my input files: Fe.inso -- WFFIL 4 1 0 llmax,ipr,kpot -10. 1.5 emin,emax (output energy window) 0. 0. 1. direction of magnetization (lattice vectors) 0 number of atoms for which RLO is added 1 -4.97 0.0005 atom number,e-lo,de (case.in1), repeat NX times 0 0 0 0 0number of atoms for which SO is switch off; atoms -- Fe.indm Fe.indmc -- -9. 1 1 1 2 3 3 -- When the calculation finished, I checked the file of Fe.scf, but did not find the :ORBxx. And I did not understand that whether the quantity of HFF from the spin (orbit) contribution can be get by setting RINDEX=3 LSINDEX=3 (RINDEX=3 LSINDEX=5). Any suggestions will be appriciate. Thank you in advance. Best regards, -- 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 -- Stefaan Cottenier Center for Molecular Modeling (CMM) Ghent University Technologiepark 903 (2nd floor) BE-9052 Zwijnaarde Belgium http://molmod.Ugent.be email: Stefaan . Cottenier /at/ UGent . be
[Wien] How to calculate orbital moment and HFF?
So I did a calculation without SO, then did a calculation with SO (by using initso_lapw) and LAPWDM (manually). Here is the content of my input files: Fe.inso -- WFFIL 4 1 0 llmax,ipr,kpot -10. 1.5 emin,emax (output energy window) 0. 0. 1. direction of magnetization (lattice vectors) 0 number of atoms for which RLO is added 1 -4.97 0.0005 atom number,e-lo,de (case.in1), repeat NX times 0 0 0 0 0number of atoms for which SO is switch off; atoms -- I would say that program consider the sixth line here ( 1 -4.97 0.0005) as number of atoms for which SO is switch off, because in line before there is 0 atoms for which RLO is added, so next line (atom number,e-lo,de) should be omitted. In the given file.inso, spin-orbit for first atom is switshed off. So, better to take in this way: -- WFFIL 4 1 0 llmax,ipr,kpot -10. 1.5 emin,emax (output energy window) 0. 0. 1. direction of magnetization (lattice vectors) 0 number of atoms for which RLO is added 0 0 0 0 0number of atoms for which SO is switch off; atoms Or I am mistaking? Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax) E-mail: lyu at otf.fti.udmurtia.su, lyu at otf.pti.udm.ru, lyuka17 at mail.ru http://fti.udm.ru/content/view/25/103/lang,english/
[Wien] How to calculate orbital moment and HFF?
Dear Lyudmila Dobysheva, Thank you for your advice. It's my fault and I adopt your suggestion. Fe.inso --- WFFIL 4 1 0 llmax,ipr,kpot -10. 1.5 emin,emax (output energy window) 0. 0. 1. direction of magnetization (lattice vectors) 0 number of atoms for which RLO is added 0 0 0 0 0number of atoms for which SO is switch off; atoms --- -- Bin Shao College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100506/f3236893/attachment.htm
