Dear all, I intend to calculate the orbital moment and MAE by using Force theorem. First I did a self-consistent calculation then did the non-scf calculation with different magnetization directions by using the commands as following.
x lapwso -up -p -orb -c x lapw2 -up -p -so -c x lapw2 -dn -p -so -c x lapwdm -up -p -so -c (-orb for using GGA+U in the system) In this way, I obtain the orbital moment in the case.scfdmup file, for example ---------------------------------------------------------------------------------------------------------------------------- :ORB001: ORBITAL MOMENT: -0.00187 0.00855 0.49744 PROJECTION ON M 0.49744 :SPI001: SPIN MOMENT: -0.00002 0.00008 1.90505 PROJECTION ON M 1.90505 ---------------------------------------------------------------------------------------------------------------------------- however, I found there is a difference (about 0.5 muB) between the spin moment in case.scfdmup and case.scf produced by the scf calculation. ---------------------------------------------------------------------------------------------------------------------------- :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.45641 ---------------------------------------------------------------------------------------------------------------------------- I have searched the maillist and found the answer to the difference provided by Prof. Novak in LAPWDM you calculate the spin moment from selected electrons only > (usually d or f), > while moment in the sphere is the sum from all electrons: you can check it > by running > LAPWDM for all s,p, d and f states. > But I think the spin moment from s, p states would not larger than 0.5 muB. So how the difference comes from? spin orbit coupling? Any suggestion will be appreciated, thank you in advanced. Best, -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: bshao at mail.nankai.edu.cn -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120105/376f35a7/attachment.htm>
