[Wien] external magnetic field and total energy
YONGBIN LEE
bbbusybee at yahoo.com
Mon Oct 1 06:28:58 CEST 2012
Dear Users,
When external magnetic field interactions are calculated by "orb" and "lapw0" ,
are the external B field energies like "M_spin*B_ext" counted in the total energy?
I'm trying to calculate B field vs. total energy but not sure if I can use just calculated total energy by SCF
or have to add M_spin*B_ext by hand.
Best,
Yongbin
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120930/96460337/attachment.htm>
More information about the Wien
mailing list