Re: [Wien] LSDA+U+SOC energy problem

[tran]

Hi,

The SOC contribution to the total energy is included in the sum
of the orbital energies. It is not calculated and printed separately.

FT

On Thursday 2019-06-13 05:07, 杨柯 wrote:


Date: Thu, 13 Jun 2019 05:07:30
From: 杨柯 
Reply-To: A Mailing list for WIEN2k users 
To: wien 
Subject: [Wien] LSDA+U+SOC energy problem

Dear WIEN2k users，
  After I did  a signle calculation of LSDA+U+SOC. In the output file, where
can i find energy about soc part.


Thanks for your kind attention, best of all.

--

Yours sincerely,

Ke Yang 

Department of Physics, Fudan University
Handan Road 220, Shanghai 200433, China
Email: keyan...@fudan.edu.cn





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[Wien] LSDA+U+SOC energy problem

[杨柯]

Dear WIEN2k users，


  After I did  a signle calculation of LSDA+U+SOC. In the output file, where 
can i find energy about soc part.




Thanks for your kind attention, best of all.

--


Yours sincerely,

Ke Yang 

Department of Physics, Fudan University
Handan Road 220, Shanghai 200433, China
Email: keyan...@fudan.edu.cn









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[Wien] LSDA+U+SOC

[杨柯]

Dear Blaha and others,

I'm doing a t2g2 system. I have a problem that the total energy at the xy1xz1 
is bigger than the xz1yz1 about 40 meV in LSDA+U.
But the energy is now about 20meV when I plus SOC in this system at xy1xz1 and 
the orbital moment about 1 uB is observed and there are no orbital moment in 
the case xz1yz1 of course.  This looks weird because the energy must be larger 
than 40 meV when there have a SOC couping. I already test the Kpoints and Ecut. 
The results is the same. 



--


Yours sincerely,

Ke Yang 

Department of Physics, Fudan University
Handan Road 220, Shanghai 200433, China
Email: keyan...@fudan.edu.cn






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[Wien] ?????? lsda

[ding]

Dear Professor Laurence Marks,
Thanks for your kind reply.
Mingcui




--  --
??: "Laurence Marks";;
: 2016??4??22??(??) 6:57
??: "A Mailing list for WIEN2k users"; 

????: Re: [Wien] lsda



In general, to do this calculation you need to find another code.

If you are an expert in using Wien2k there is a method that might work, 
although I doubt that it will converge. You would need to do something like 
write a fortran (or C, or C++) routine that will average the density within the 
RMT for a given atom, for instance using the files in SRC_clmaddsub as a guide. 
Then edit the runsp_lapw script to insert your program.


Since this is not a very physically realistic thing to do I doubt that you will 
find many people prepared to help.


On Thu, Apr 21, 2016 at 5:44 PM, ding  wrote:
  Dear WIEN2K users,
 I want to  force everything but  only one atom d states to be 
non-spinpolarized. For  example, there are two Fe atoms in a unit cell, and I 
want to keep only one Fe atom to be spinpolarized, while the other to be 
non-spinpolarized. Would anyone tell me how to carry out this calculation? 
  
 Thanks and best regards
 Mingcui
 
 
 
 




-- 
Professor Laurence Marks

"Research is to see what everybody else has seen, and to think what nobody else 
has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: 
MURI4D.numis.northwestern.eduPartner of the CFW 100% program for gender equity, 
www.cfw.org/100-percent
Co-Editor, Acta Cryst A___
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Re: [Wien] lsda

[Laurence Marks]

In general, to do this calculation you need to find another code.

If you are an expert in using Wien2k there is a method that might work,
although I doubt that it will converge. You would need to do something like
write a fortran (or C, or C++) routine that will average the density within
the RMT for a given atom, for instance using the files in SRC_clmaddsub as
a guide. Then edit the runsp_lapw script to insert your program.

Since this is not a very physically realistic thing to do I doubt that you
will find many people prepared to help.

On Thu, Apr 21, 2016 at 5:44 PM, ding  wrote:

> Dear WIEN2K users,
> I want to  force everything but  only one atom d states to be
> non-spinpolarized. For example, there are two Fe atoms in a unit cell, and
> I want to keep only one Fe atom to be spinpolarized, while the other to be
> non-spinpolarized. Would anyone tell me how to carry out this calculation?
>
> Thanks and best regards
> Mingcui
>
>


-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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[Wien] lsda

[ding]

Dear WIEN2K users,
I want to  force everything but  only one atom d states to be 
non-spinpolarized. For example, there are two Fe atoms in a unit cell, and I 
want to keep only one Fe atom to be spinpolarized, while the other to be 
non-spinpolarized. Would anyone tell me how to carry out this calculation? 
 
Thanks and best regards
Mingcui___
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Re: [Wien] LSDA+U+SO orbital moment and spin moment

[pieper]

My first guess would be that the local coordinate systems at the sites 
in question do not coincide with the crystalografic coordinate system. 
The orbitals and moments are handled in local coordinates while you 
orient the magnetization along some direction in the crystalografic 
basis. Your case.struct (the one after initso) should inform you of 
local rotation matrices.


I hope this helps...


Am 27.11.2013 08:53, schrieb nju...@sina.com:

Hello, everyone.
I use wien2k with LSDA+U+SO method to calculate the AFM. And set the
direction of magnetization in (1,0,0).
However, I found that spin moment and orbital moment not only had x
component but also had y component.
At sometime, the y component was larger than x direction. My question
is how do I select the spin moment and orbital momet?
Should I just take the PROJECTION one or take three direction into
consideration? And how do I determine the magnetic moment direction?
Is the direction in the file *.inso or determined by output in
*.scf(i.e. SPIN MOMENT: -0.25635 0.00270 0.0 )?
thank you very much!

***
:SPI019: SPIN MOMENT: -0.25635 0.00270 0.0 PROJECTION ON M
-0.25635
:SPI020: SPIN MOMENT: 0.25636 -0.00270 0.0 PROJECTION ON M 0.25636
:SPI021: SPIN MOMENT: 0.25675 0.00286 0.0 PROJECTION ON M 0.25675
:SPI022: SPIN MOMENT: -0.25675 -0.00286 0.0 PROJECTION ON M
-0.25675
:SPI023: SPIN MOMENT: 2.66505 0.00241 0.0 PROJECTION ON M 2.66505
:SPI024: SPIN MOMENT: -2.66505 -0.00241 0.0 PROJECTION ON M
-2.66505
:SPI025: SPIN MOMENT: -2.66425 0.00239 0.0 PROJECTION ON M
-2.66425
:SPI026: SPIN MOMENT: 2.66425 -0.00239 0.0 PROJECTION ON M 2.66425


:ORB019: ORBITAL MOMENT: -0.03831 -0.01570 0.0 PROJECTION ON M
-0.03831
:ORB020: ORBITAL MOMENT: 0.03831 0.01570 0.0 PROJECTION ON M
0.03831
:ORB021: ORBITAL MOMENT: 0.03811 -0.01582 0.0 PROJECTION ON M
0.03811
:ORB022: ORBITAL MOMENT: -0.03811 0.01582 0.0 PROJECTION ON M
-0.03811
:ORB023: ORBITAL MOMENT: -0.35968 0.71525 0.0 PROJECTION ON M
-0.35968
:ORB024: ORBITAL MOMENT: 0.35968 -0.71525 0.0 PROJECTION ON M
0.35968
:ORB025: ORBITAL MOMENT: 0.35830 0.71689 0.0 PROJECTION ON M
0.35830
:ORB026: ORBITAL MOMENT: -0.35830 -0.71689 0.0 PROJECTION ON M
-0.35830
*
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[Wien] LSDA+U+SO orbital moment and spin moment

[njudyp]

Hello, everyone.
I use wien2k with LSDA+U+SO method to calculate the AFM. And set the direction 
of magnetization in (1,0,0). 
However, I found that spin moment and orbital moment not only had x component 
but also had y component.
At sometime, the y component was larger than x direction. My question is how do 
I select the spin moment and orbital momet?
Should I just take the PROJECTION one or take three direction into 
consideration? And how do I determine the magnetic moment direction?
Is the direction in the file *.inso or determined by output in *.scf(i.e. SPIN 
MOMENT: -0.25635 0.00270 0.0 )?
thank you very much!
 
***
:SPI019:  SPIN MOMENT:  -0.25635   0.00270   0.0 PROJECTION ON M -0.25635
:SPI020:  SPIN MOMENT:   0.25636  -0.00270   0.0 PROJECTION ON M  0.25636
:SPI021:  SPIN MOMENT:   0.25675   0.00286   0.0 PROJECTION ON M  0.25675
:SPI022:  SPIN MOMENT:  -0.25675  -0.00286   0.0 PROJECTION ON M -0.25675
:SPI023:  SPIN MOMENT:   2.66505   0.00241   0.0 PROJECTION ON M  2.66505
:SPI024:  SPIN MOMENT:  -2.66505  -0.00241   0.0 PROJECTION ON M -2.66505
:SPI025:  SPIN MOMENT:  -2.66425   0.00239   0.0 PROJECTION ON M -2.66425
:SPI026:  SPIN MOMENT:   2.66425  -0.00239   0.0 PROJECTION ON M  2.66425

:ORB019:  ORBITAL MOMENT: -0.03831 -0.01570  0.0 PROJECTION ON M -0.03831
:ORB020:  ORBITAL MOMENT:  0.03831  0.01570  0.0 PROJECTION ON M  0.03831
:ORB021:  ORBITAL MOMENT:  0.03811 -0.01582  0.0 PROJECTION ON M  0.03811
:ORB022:  ORBITAL MOMENT: -0.03811  0.01582  0.0 PROJECTION ON M -0.03811
:ORB023:  ORBITAL MOMENT: -0.35968  0.71525  0.0 PROJECTION ON M -0.35968
:ORB024:  ORBITAL MOMENT:  0.35968 -0.71525  0.0 PROJECTION ON M  0.35968
:ORB025:  ORBITAL MOMENT:  0.35830  0.71689  0.0 PROJECTION ON M  0.35830
:ORB026:  ORBITAL MOMENT: -0.35830 -0.71689  0.0 PROJECTION ON M -0.35830
*___
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[Wien] LSDA+U

[Peter Blaha]

LDA+U depend on the occupation of the different d orbitals.

If you start with some particular, but arbitrary occupation (this
isd what you might do, when starting from scratch and not from a converged
GGA calculation), it may happen that you are trapped in a LOCAL minimum.
(This could happen anyway, but is less likely when starting from GGA).

Am 19.11.2011 07:32, schrieb Yundi Quan:
> Hi,
> what is the purpose of first doing a LSDA calculation before turning on U? Is 
> it related to double counting?
>
>
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-- 
-
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] LSDA+U

[Yundi Quan]

Hi,
what is the purpose of first doing a LSDA calculation before turning on U?
Is it related to double counting?
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[Wien] LSDA+U

[quanyundi]

> 
> Hi, in the userguide, it says that "if LDA+U is used in an unrestricted, 
> general way, it introduces an orbital field in the calculation". And it also 
> recommends turning on spin-orbital interaction first and then slowly turn on 
> LDA+U. 
> 
> What does "an unrestricted, general way" mean?
> 
> The  way I used to do LDA+U is to first generate structure file. Then 
> initialize. Finally, I will edit case.indm and case.inorb according to my 
> materials. Is it correct or not? Or should I always turn on spin orbit 
> coupling?
> 
> 
> 
> Yundi
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[Wien] LSDA+U

[Yundi Quan]

Hi, in the userguide, it says that "if LDA+U is used in an unrestricted,
general way, it introduces an orbital field in the calculation". And it also
recommends turning on spin-orbital interaction first and then slowly turn on
LDA+U.

What does "an unrestricted, general way" mean?
What is the general procedure for doing LDA+U caluclation?

The  way I used to do LDA+U is to first generate structure file. Then
initialize. Finally, I will edit case.indm and case.inorb according to my
materials. Is it correct or not?



Yundi
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[Wien] LSDA+U calculation

[Ramkumar Thapa]

Dear Dr. Uday,
The article by Madsen and Novak "Calculating the effective U in APW methods.
NiO" might help you.
All the best,
R.K.Thapa
Mizoram University

On Fri, Aug 27, 2010 at 9:47 PM,  wrote:

> Dear WIEN2K user,
>
> How one can find out the values of on-site Coulomb repulsion(Hubbard U
> )and atomic-orbital intra-exchange energy J (Hund?s parameter) for an atom
> in a compound using LSDA+U calculation?
> Is there any systematic process?Please suggest me.
>
>
> Regards,
> Uday Paramanik
> Dept. of Physics
> IIT, Kanpur
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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[Wien] LSDA+U calculation

[pu...@iitk.ac.in]

Dear WIEN2K user,

How one can find out the values of on-site Coulomb repulsion(Hubbard U
)and atomic-orbital intra-exchange energy J (Hund?s parameter) for an atom
in a compound using LSDA+U calculation?
Is there any systematic process?Please suggest me.


Regards,
Uday Paramanik
Dept. of Physics
IIT, Kanpur

[Wien] LSDA+U

[pu...@iitk.ac.in]

Dear WIEN2K user,
I am doing LSDA+U calculation of the compound EuFe2As2. How one can decide
the values of on-site Coulomb repulsion(Hubbard U )and atomic-orbital
intra-exchange energy J (Hund?s parameter) for the atoms 'Eu' and 'Fe' in
this particular compound?


Regards,
Uday
Dept of Physics.
Indian Institute of Technology(IIT),Kanpur