Re: [Wien] orbital moment-mBJ

[pieper]

High Komal,

please consult the LAPWDM sections in the user guide. There calculation 
of the orbital moment is explained.


Best regards,

Martin Pieper


---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 17.11.2016 13:35, schrieb Komal Bapna:

Dear Wein users

I am using mBJ potential to perform spin-polarised calculations on a
perovskite structure. The scf file shows spin magnetic moment. Can I
have the info about its orbital moment also using "runsp" command as I
have used or I need to give some more command .

Please reply
Regards

--

KOMAL
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[Wien] orbital moment-mBJ

[Komal Bapna]

Dear Wein users

I am using mBJ potential to perform spin-polarised calculations on a
perovskite structure. The scf file shows spin magnetic moment. Can I have
the info about its orbital moment also using "runsp" command as I have used
or I need to give some more command .

Please reply
Regards

-- 
*Komal*
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] orbital moment

[Stefaan Cottenier]

> I have calculated the spin-orbit effect with spin-polarized calculations
> for a tetragonal perovskite system contains lanthanide.
> According to the userguide first I run simple scf cycle with
> spin-polarized condition then save the data and after that I include
> spin-orbit effect.
> The programme is successfully terminated but I am unable to find the
> orbital magnetic moment of lanthanide ion.
> In case.scf files I found only spin dependent magnetic moment.
> Will you be kind enough to let me know where I will find the orbital
> magnetic moment.

You need to run lapwdm after finishing the scf cycle (it takes only a 
few seconds), with '1 3' in the last line of case.indmc. The orbital 
moment for each selected orbital will be printed in case.scfdmup. See 
the usersguide, section 'lapwdm'.

Stefaan

[Wien] orbital moment

[Gerhard Fecher]

did you ask in case.indm or case.indmc
to calculate the orbital moment ?

Ciao
Gerhard


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz

Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tuwien.ac.at]" im Auftrag von "tripurari sinha 
[sinha_tp at yahoo.com]
Gesendet: Montag, 12. September 2011 08:44
Bis: blaha at theochem.tuwien.ac.at
Cc: Wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] orbital moment

Dear Prof. Blaha,

I have calculated the spin-orbit effect with spin-polarized calculations for a 
tetragonal perovskite system contains lanthanide.

According to the userguide first I run simple scf cycle with spin-polarized 
condition then save the data and after that I include spin-orbit effect.

The programme is successfully terminated but I am unable to find the orbital 
magnetic moment of lanthanide ion.

In case.scf files I found only spin dependent magnetic moment.

Will you be kind enough to let me know where I will find the orbital magnetic 
moment.

With regards,
T. P. Sinha

From: Prof. T. P. Sinha
Department of Physics
Bose Institute
93/1, Acharya Prafulla Chandra Road
Kolkata - 79, India
Cell No. 09830159422

[Wien] orbital moment

[tripurari sinha]

Dear Prof. Blaha,
?
I have calculated the spin-orbit effect with spin-polarized calculations for a 
tetragonal perovskite system?contains lanthanide. 
?
According to the userguide first I run simple scf cycle with spin-polarized 
condition then save the data and after that I include spin-orbit effect. 
?
The programme is successfully terminated but I am unable to find the orbital 
magnetic moment of lanthanide ion. 
?
In case.scf files?I found only spin dependent magnetic moment. 
?
Will you be kind enough to let me know where I will find the orbital magnetic 
moment. ?
?
With regards,
T. P. Sinha
?
From: Prof. T. P. Sinha
Department of Physics
Bose Institute
93/1, Acharya Prafulla Chandra Road
Kolkata - 79, India
Cell No. 09830159422
-- next part --
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[Wien] orbital moment

[Peter Blaha]

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=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
>  > >
>  > >
>  > >
>  > >
>  > > ___
>  > > Wien mailing list
>  > > Wien at zeus.theochem.tuwien.ac.at
>  > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>  >
>  > --
>  > -
>  > Peter Blaha
>  > Inst. Materials Chemistry, TU Vienna
>  > Getreidemarkt 9, A-1060 Vienna, Austria
>  > Tel: +43-1-5880115671
>  > Fax: +43

[Wien] orbital moment

[Md. Fhokrul Islam]

Hi Prof. Blaha,

 Thank you very much for the clarification.

Fhokrul


> Date: Wed, 4 May 2011 11:25:39 +0200
> From: pblaha at theochem.tuwien.ac.at
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] orbital moment
> 
> 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=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

[Wien] orbital moment

[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=c*Xr(r)*Xls(l,s)
  Xr(r)=   I
  Xls(l,s) = L(dzeta)
  c=  1.0
  atom  Lup  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
> >
> >
> >
> >
> > ___
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 
> -- 
> -
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at
> -
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
  
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[Wien] orbital moment

[Peter Blaha]

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
>
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-

[Wien] orbital moment

[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  updn   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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[Wien] orbital moment ?

[susanta mohanta]

Dear Prof. Blaha and Wien2K users,

  I am working on single Fe impurity in some sp metals.
I am getting Orbital moment almost zero in GGA+U calculation
always, whereas Orbital polarization gives L~ 2. Is it necessary
to do orbital polarization for single impurity in sp metals ? The orbital
moment of Fe in transition metal hosts vanishes due to crystal field
effects. My question is where one should go for orbital polarization
calculation especially ?


with sincere regards
susanta
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[Wien] Orbital moment

[Jin Hyo-sun]

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[Wien] Orbital moment

[susanta mohanta]

run xlapwdm -up or click dm switch on the w2web. You can find orbital moment
in case.scfdmup file.

2010/10/27 Jin Hyo-sun 

>Dear all,
>
>
>
> I am calculating spin-orbit coupling calculations.
>
> But i didn't find orbital moments in scf file.
>
> Where do i find orbital moments?
>
>
>
> thank you.
>
>
>
>
>
>
>
> ??? ?? ?? ??? ^^
>
> 
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
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[Wien] orbital moment and LDA+U

[Bin Shao]

Dear Peter Blaha,

Thank you for your reply.

If I want to do a calculation using LDA+U+SO to get HFF, how to set the
values of RINDEX and LSINDEX, thank you in advance.

On Mon, Jun 14, 2010 at 1:06 PM, Peter Blaha
wrote:

> Now I want to calculate the orbital moment of Fe atom and I have some
>> problems:
>>
> Yes, you need to include SO to get the orbital moment.
>
>
>
>> 1 Should I do the calculation with SOC if I want to calculate the orbital
>> moment? Or just set the RINDEX=1LSINDEX=3 in the case.indm and add -dm in
>> the runsp command.
>> 2 Since I need use LDA+U and set RINDEX=0LSINDEX=0 in case.indm to get a
>> correct result, how can I set the RINDEX=1LSINDEX=3 in the case.indm to get
>> the orbital moment?
>>
>
> When using SO + LDA+U the orbital moment will be automatically printed
> (with the default RINDEX=0LSINDEX=0).
>
>
>  3 In the notes about spin-orbit, I found "s-o non-scf" and how can I
>> achieve this?
>>
>
> runsp -orb -so -i 1
> --
> -
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at
> -
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> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
Bin Shao
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
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[Wien] orbital moment and LDA+U

[Peter Blaha]

AFTER the scf-cycle (runsp -orb -so) you change case.indmc as indicated 
in the UG and run
 x lapwdm -so -up
twice with the inputs for orbital and dipolar HFF.


Am 15.06.2010 03:08, schrieb Bin Shao:
> Dear Peter Blaha,
>
> Thank you for your reply.
>
> If I want to do a calculation using LDA+U+SO to get HFF, how to set the
> values of RINDEX and LSINDEX, thank you in advance.
>
> On Mon, Jun 14, 2010 at 1:06 PM, Peter Blaha
> mailto:pblaha at theochem.tuwien.ac.at>> 
> wrote:
>
> Now I want to calculate the orbital moment of Fe atom and I have
> some problems:
>
> Yes, you need to include SO to get the orbital moment.
>
>
>
> 1 Should I do the calculation with SOC if I want to calculate
> the orbital moment? Or just set the RINDEX=1LSINDEX=3 in the
> case.indm and add -dm in the runsp command.
> 2 Since I need use LDA+U and set RINDEX=0LSINDEX=0 in case.indm
> to get a correct result, how can I set the RINDEX=1LSINDEX=3 in
> the case.indm to get the orbital moment?
>
>
> When using SO + LDA+U the orbital moment will be automatically printed
> (with the default RINDEX=0LSINDEX=0).
>
>
> 3 In the notes about spin-orbit, I found "s-o non-scf" and how
> can I achieve this?
>
>
> runsp -orb -so -i 1
> --
> -
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at
> 
> -
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at  zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
>
> --
> Bin Shao
> College of Information Technical Science, Nankai University
> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China
> Email: binshao1118 at gmail.com 
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
Peter Blaha
Inst.Materialchemie, TU Wien
Getreidemarkt 9
A-1060 Vienna
Austria

[Wien] orbital moment and LDA+U

[Bin Shao]

Dear wien2k users,

I am running wien version 9.2 on a machine of type cluster with operating
system Centos 5.4, fortran compiler ifort and math libraries intel mkl.

The purpose of my calculations in to get the magnetic property of Fe doped
Zn. I generate the structure of FeZn35 by using the lattice parameter of
pure Zn and making a supercell of 2x2x2, then substitutes a Zn atom with Fe
atom. I use the exchange correlation of PBE-GGA and klist 11x11x11. The DOS
of d-electron of Zn atom shows that the peak is 7.5 eV below the fermi
energy, but the experimental result is about 10 eV below fermi energy. So I
use LDA+U and U = 0.5 Ry and the peak of d-electon move to -10 eV.

Now I want to calculate the orbital moment of Fe atom and I have some
problems:

1 Should I do the calculation with SOC if I want to calculate the orbital
moment? Or just set the RINDEX=1LSINDEX=3 in the case.indm and add -dm in
the runsp command.
2 Since I need use LDA+U and set RINDEX=0LSINDEX=0 in case.indm to get a
correct result, how can I set the RINDEX=1LSINDEX=3 in the case.indm to get
the orbital moment?
3 In the notes about spin-orbit, I found "s-o non-scf" and how can I achieve
this?

Any suggestions will be appriciate and thank you in advance!

Best regards,

--
Bin Shao
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
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[Wien] orbital moment and LDA+U

[Peter Blaha]

> Now I want to calculate the orbital moment of Fe atom and I have some 
> problems:
Yes, you need to include SO to get the orbital moment.

> 
> 1 Should I do the calculation with SOC if I want to calculate the 
> orbital moment? Or just set the RINDEX=1LSINDEX=3 in the case.indm and 
> add -dm in the runsp command.
> 2 Since I need use LDA+U and set RINDEX=0LSINDEX=0 in case.indm to get a 
> correct result, how can I set the RINDEX=1LSINDEX=3 in the case.indm to 
> get the orbital moment?

When using SO + LDA+U the orbital moment will be automatically printed
(with the default RINDEX=0LSINDEX=0).

> 3 In the notes about spin-orbit, I found "s-o non-scf" and how can I 
> achieve this?

runsp -orb -so -i 1
-- 
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-