Check case.scf2up/dn. From the differences in these files you can also get the spin moment (and also decomposed into s,p,d,.. from :QTLxxx) It should agree with lapwdm.
Am 05.01.2012 15:53, schrieb Bin Shao: > 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 <mailto:bshao at mail.nankai.edu.cn> > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------
