[Wien] How to calculate orbital moment and HFF?
Bin Shao
binshao1118 at gmail.com
Thu May 6 14:19:20 CEST 2010
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
-10.0000 1.50000 emin,emax (output energy window)
0. 0. 1. direction of magnetization (lattice vectors)
0 number of atoms for which RLO is added
0 0 0 0 0 number 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>
More information about the Wien
mailing list