Dear Prof. Peter Blaha,<br><br>Thank you for your reply.<br><br>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.<br><br>The case.scf would not be written in non-scf calculation, so can I conclude that after spin-orbit coupling, the spin moment changed?<br>
<br>best regards,<br><br><br><div class="gmail_quote">On Fri, Jan 6, 2012 at 12:33 AM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Check case.scf2up/dn. From the differences in these files you can also get<br>
the spin moment (and also decomposed into s,p,d,.. from :QTLxxx)<br>
It should agree with lapwdm.<br>
<br>
Am 05.01.2012 15:53, schrieb Bin Shao:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Dear all,<br>
<br>
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<br>
directions by using the commands as following.<br>
<br>
x lapwso -up -p -orb -c<br>
x lapw2 -up -p -so -c<br>
x lapw2 -dn -p -so -c<br>
x lapwdm -up -p -so -c<br>
<br>
(-orb for using GGA+U in the system)<br>
<br>
In this way, I obtain the orbital moment in the case.scfdmup file, for example<br>
<br>
------------------------------<u></u>------------------------------<u></u>------------------------------<u></u>------------------------------<u></u>----<br>
:ORB001: ORBITAL MOMENT: -0.00187 0.00855 0.49744 PROJECTION ON M 0.49744<br>
:SPI001: SPIN MOMENT: -0.00002 0.00008 1.90505 PROJECTION ON M 1.90505<br>
------------------------------<u></u>------------------------------<u></u>------------------------------<u></u>------------------------------<u></u>----<br>
<br>
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.<br>
<br>
------------------------------<u></u>------------------------------<u></u>------------------------------<u></u>------------------------------<u></u>----<br>
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.45641<br>
------------------------------<u></u>------------------------------<u></u>------------------------------<u></u>------------------------------<u></u>----<br>
<br>
I have searched the maillist and found the answer to the difference provided by Prof. Novak<br>
<br>
in LAPWDM you calculate the spin moment from selected electrons only (usually d or f),<br>
while moment in the sphere is the sum from all electrons: you can check it by running<br>
LAPWDM for all s,p, d and f states.<br>
<br>
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?<br>
<br>
Any suggestion will be appreciated, thank you in advanced.<br>
<br>
Best,<br>
<br>
<br>
--<br>
Bin Shao, Ph.D. Candidate<br>
College of Information Technical Science, Nankai University<br>
94 Weijin Rd. Nankai Dist. Tianjin 300071, China<br></div></div>
Email: <a href="mailto:bshao@mail.nankai.edu.cn" target="_blank">bshao@mail.nankai.edu.cn</a> <mailto:<a href="mailto:bshao@mail.nankai.edu.cn" target="_blank">bshao@mail.nankai.edu.<u></u>cn</a>><br>
<br>
<br>
<br>
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<br>
-- <br>
<br>
P.Blaha<br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: <a href="tel:%2B43-1-58801-165300" value="+43158801165300" target="_blank">+43-1-58801-165300</a> FAX: <a href="tel:%2B43-1-58801-165982" value="+43158801165982" target="_blank">+43-1-58801-165982</a><br>
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</font></span></blockquote></div><br><br clear="all"><br>-- <br>Bin Shao, Ph.D. Candidate<br>College of Information Technical Science, Nankai University<br>94 Weijin Rd. Nankai Dist. Tianjin 300071, China<br>Email: <a href="mailto:bshao@mail.nankai.edu.cn" target="_blank">bshao@mail.nankai.edu.cn</a><br>
<br>