Dear Prof. Peter Blaha, Thank you for your reply.
I check the part charge in sphere in case.scf2up/dn and found the spin moment from d is about 1.9 muB which is the same with that in case.scfdmup. The case.scf would not be written in non-scf calculation, so can I conclude that after spin-orbit coupling, the spin moment changed? best regards, On Fri, Jan 6, 2012 at 12:33 AM, Peter Blaha <pblaha at theochem.tuwien.ac.at>wrote: > 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<bshao at mail.nankai.edu.cn> >> > >> >> >> >> ______________________________**_________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<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/ <http://info.tuwien.ac.at/theochem/> > ------------------------------**------------------------------** > -------------- > ______________________________**_________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > -- 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/20120106/43a9624f/attachment.htm>
