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 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100506/b039265a/attachment.htm>