Dear wien2k users,<br><br><div>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.</div><br clear="all">The purpose of my calculations in to
get the magnetic property of Fe doped Zn. I generate the structure of
FeZn35 by using the lattice parameter of pure Zn and making a supercell
of 2x2x2, then substitutes a Zn atom with Fe atom. I use the exchange
correlation of PBE-GGA and klist 11x11x11. The DOS of d-electron of Zn atom shows that the peak is 7.5 eV below the fermi energy, but the experimental result is about 10 eV below fermi energy. So I use LDA+U and U = 0.5 Ry and the peak of d-electon move to -10 eV.<br>
<br>Now I want to calculate the orbital moment of Fe atom and I have some problems:<br><br>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.<br>
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?<br>3 In the notes
about spin-orbit, I found "s-o non-scf" and how can I achieve this?<br><br>Any suggestions will be appriciate and thank you in advance!<br><br>Best regards,<br><br>--<br>Bin Shao<br>College of Information Technical Science, Nankai University<br>
94 Weijin Rd. Nankai Dist. Tianjin 300071, China<br>Email: <a href="mailto:binshao1118@gmail.com">binshao1118@gmail.com</a><br>