Please check the scf file of the second method. Besides
:ORB006: ORBITAL MOMENT: 0.00796 0.0 0.0 PROJECTION ON M 0.00796
You also have lines
:POM002UP:Partial ORBITAL MOMENT in global orthog. system= -0.00015 -0.00015
-0.00015
:POM002DN:Partial ORBITAL MOMENT in global orthog. system= 0.41806 0.41806
0.41806
:ORB002: ORBITAL MOMENT: 0.41792 0.41792 0.41792 PROJECTION ON M 0.72386
Obviously, for each state (which contains spin-up AND dn components after
lapwso), the
two spin-parts are projected out and the orbital moment is calculated
separately for
both spin contributions.
The first method gives only the projection on M.
Am 03.05.2011 15:42, schrieb Md. Fhokrul Islam:
Hi Prof Blaha,
Thank you for your suggestions on orbital moment of the empty states and
I am working on it now. But I have still problem with the interpretation of
up and
down orbital moments in the case.scfdmup file. I followed your suggestion and
have calculated orbital moment with 'method 1' after 2nd scf cycle but I have
got
exactly the same result. So I couldn't figure out the correspondence between
method 1 and method 2 as I mentioned in my previous email (below).
case.scfdmup:
Spin-polarized + s-o calculation, M|| 0.000 0.000 1.000
Calculation of X, X=c*Xr(r)*Xls(l,s)
Xr(r) = I
Xls(l,s) = L(dzeta)
c= 1.0
atom L up dn total
:XOP006 2 -0.8 0.02528 0.02519 0.0
I think there may be some confusion about my earlier question. My question was
what these up and down in case.scfdmup file means? Does it mean lapwdm is
calculating orbital moment operator parallel (up) and anti-parallel (down) to
magnetization direction?
Thanks again for your help.
Fhokrul
Date: Tue, 3 May 2011 07:30:10 +0200
From: pblaha at theochem.tuwien.ac.at
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] orbital moment
Calculate also after the second scf cycle the orbital moment with method
1.
You will see its correspondence.
In addition, check the scf file for details. Also there the components are
decomposed
into spin-up and dn.
For empty states: lapwdm uses the weights (occupations) from lapw2.
Thus you can eg. increase the number of electrons in case.in2c, run
x lapw2 -so -up and then lapwdm
to get the moments up to higher energies,
Am 02.05.2011 13:13, schrieb Md. Fhokrul Islam:
Hi Prof. Blaha,
I am trying to calculate orbital moments and I have couple of questions.
I have done the calculations in two different ways following the user
guide.
Method 1: GGA+SO
I setup the case.indmc file for the the atom I am interested in and run
scf cycles and
x lapwdm -c -so -up
The output file (case.scfdmup) shows
atom L up dn total
:XOP006 2 -0.8 0.02528 0.02519 0.0
Method 2: GGA+U+SO
I added U to the same atom above and run scf cycle. When I grep orbital
moment I get,
:ORB006: ORBITAL MOMENT: 0.00796 0.0 0.0 PROJECTION ON M 0.00796
Clearly, in the 2nd method it calculates components of orbital moment
along with
projection of the moment along magnetization direction, which in my case
is 100.
My question is what it calculates in method 1? What does it mean by
up/dn? Is it
calculating total moment (sum of Lx, Ly, Lz) and taking the projection
parallel (up)
and anti-parallel (dn) to magnetization direction?
My final question is how can I calculate orbital moment of empty states?
Is there any
note where I can find these calculations with some detail?
Thank you,
Fhokrul
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
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email: pblaha at theochem.tuwien.ac.at
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Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
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