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 > -10.0000 1.50000 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 0 number 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