Re: [Wien] Optical properties with SO coupling

[Jaroslav Hamrle]

Dear Gerhard, dear Gavin,

as written in last email of Gavin, I think:

In case of spin-polarized case without so, the optical transitions for 
up, down spins are written in case.jointup, case.jointdn, each one 
containing only optical transitions for corresponding up/down electrons. 
Program kram then sums up contributions from optical transitions from 
both electrons spins.


In case of spin-polarized case with so, up and down spins are not 
described separately and written only to file 'up', like case.jointup. 
That is why in case with so coupling, all optical transitions should be 
contained with file case.jointup.


That is why I think the current version of program joint should be 
corrected in the way that case.jointup should contain all optical 
transitions. However, now, output in case.jointup is somewhat 
artificially divided by too. Of course, it can be corrected in code 
kram, but I think it is not good idea. It should be corrected in the 
joint program.


Then, x kram -up is just fine.

With my regards

Jaroslav



On 05/10/17 15:14, Fecher, Gerhard wrote:

Hi Jaroslav,
if you check only case.jointup it has possibly only half the value because the 
other half is supposed to be in case.jointdn
(with SO they should be the same)

Did you try to copy case.jointup to case.jointdn (or run in addition everything 
for dn)
and then addjoint
then the factor 2 is included in the case.joint

The problem with spinpolarisation and SO is that case.jointup is the only 
necessary and produced, however, kram expects that case.joint exists
that's why one has to do the copy by hand (not rename, then the factor 2 will 
be missing, again !)
(one might also run optic and joint both in addition for dn, before addjoint)

Indeed, it would be nice if this behaviopur could be changed (maybe by some 
switch(es) to kram : e.g.: -so -up)




Just for curiosity, I wonder whether and how crossterms are respected, the 
selcction rules on the total angular momentum j' = j, j+-1 together with those 
on the magnetic quantum number mj
allow spin flip transitions even though the dipole operator does not act on the 
spin !

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Jaroslav 
Hamrle [ham...@karlov.mff.cuni.cz]
Gesendet: Donnerstag, 5. Oktober 2017 09:57
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Optical properties with SO coupling

Dear Gavin,

I will describe my observation:
I have calculated optical (epzz) and magneto-optical (K, for example K=epxy for 
M001) spectra of permittivity elements for bcc Fe.
The electronic structure calculations are spin polarized, with spin-orbit, run 
by commands:

runsp_lapw -p
runsp_lapw -p -so -cc 0.01 -ec 0.001 -s lapw1
x lapw2 -p -fermi -up -so
x optic -p -up -so
x joint -p -up

For w2k version 16.1, the calculated spectra corresponds to the experimental 
spectra (for both epzz and K).
For w2k version 17.1, the calculated spectra are half-value for both epzz and 
K, compared to the experiment.

Figures comparing spectra are here:

http://alma.karlov.mff.cuni.cz/hamrle/w2kfig/Fe_Imepzz_compare.pdf
http://alma.karlov.mff.cuni.cz/hamrle/w2kfig/Fe_ReK_compare.pdf

In this example, I used permittivity spectra read directly from case.jointup 
files (I do not use output of kram).
In the figures:
   - solid (noisy) line is output from case.jointup
   - the symbols are smeared spectra
   - black '+' are the experimental spectra
   - blue 'o' and red 'x' are spectra calculated by w2k version 17
   - green '+' and yellow '*' are spectra calculated by w2k version 16
   - y-axis denotes permittivity*E (in eV).

That is why I have concluded that joint function in w2k version 17 has a bug in 
calculation of the optical permittivity. But I have not tested non-magnetic 
cases, I did it only for bcc Fe (sp+so).

Hoping it helps.
If I can help more, please let me know..

With my regards

Jaro



On 04/10/17 16:40, Gavin Abo wrote:

Dear Jaro,

I thought the spin-polarized SO optic normalization was broken in older 
versions of WIEN2k and was fixed in 17.1:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16011.html

Is it still broken?

Kind Regards,

Gavin

On 10/3/2017 4:30 PM, Jaroslav Hamrle wrote:
Hallo,

to calculate optical properties of Ni, after calculating electronic structure 
being spin-polarized and being with spin-orbit, do:

1) create both case.inop (your file looks correct) and case.injoint

Example of case.injoint is:
 example of case.injoint ===
 1     : LOWER,UPPER

Re: [Wien] Optical properties with SO coupling

[Fecher, Gerhard]

maybe I was still not clear enough:
x kram -up might work on the commandline
but it does NOT work in w2web when using TASKS OPTIC !


Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Jaroslav 
Hamrle [ham...@karlov.mff.cuni.cz]
Gesendet: Freitag, 6. Oktober 2017 09:41
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Optical properties with SO coupling

Dear Gerhard, dear Gavin,

as written in last email of Gavin, I think:

In case of spin-polarized case without so, the optical transitions for
up, down spins are written in case.jointup, case.jointdn, each one
containing only optical transitions for corresponding up/down electrons.
Program kram then sums up contributions from optical transitions from
both electrons spins.

In case of spin-polarized case with so, up and down spins are not
described separately and written only to file 'up', like case.jointup.
That is why in case with so coupling, all optical transitions should be
contained with file case.jointup.

That is why I think the current version of program joint should be
corrected in the way that case.jointup should contain all optical
transitions. However, now, output in case.jointup is somewhat
artificially divided by too. Of course, it can be corrected in code
kram, but I think it is not good idea. It should be corrected in the
joint program.

Then, x kram -up is just fine.

With my regards

Jaroslav



On 05/10/17 15:14, Fecher, Gerhard wrote:
> Hi Jaroslav,
> if you check only case.jointup it has possibly only half the value because 
> the other half is supposed to be in case.jointdn
> (with SO they should be the same)
>
> Did you try to copy case.jointup to case.jointdn (or run in addition 
> everything for dn)
> and then addjoint
> then the factor 2 is included in the case.joint
>
> The problem with spinpolarisation and SO is that case.jointup is the only 
> necessary and produced, however, kram expects that case.joint exists
> that's why one has to do the copy by hand (not rename, then the factor 2 will 
> be missing, again !)
> (one might also run optic and joint both in addition for dn, before addjoint)
>
> Indeed, it would be nice if this behaviopur could be changed (maybe by some 
> switch(es) to kram : e.g.: -so -up)
>
>
>
>
> Just for curiosity, I wonder whether and how crossterms are respected, the 
> selcction rules on the total angular momentum j' = j, j+-1 together with 
> those on the magnetic quantum number mj
> allow spin flip transitions even though the dipole operator does not act on 
> the spin !
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> 
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> 
> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Jaroslav 
> Hamrle [ham...@karlov.mff.cuni.cz]
> Gesendet: Donnerstag, 5. Oktober 2017 09:57
> An: wien@zeus.theochem.tuwien.ac.at
> Betreff: Re: [Wien] Optical properties with SO coupling
>
> Dear Gavin,
>
> I will describe my observation:
> I have calculated optical (epzz) and magneto-optical (K, for example K=epxy 
> for M001) spectra of permittivity elements for bcc Fe.
> The electronic structure calculations are spin polarized, with spin-orbit, 
> run by commands:
>
> runsp_lapw -p
> runsp_lapw -p -so -cc 0.01 -ec 0.001 -s lapw1
> x lapw2 -p -fermi -up -so
> x optic -p -up -so
> x joint -p -up
>
> For w2k version 16.1, the calculated spectra corresponds to the experimental 
> spectra (for both epzz and K).
> For w2k version 17.1, the calculated spectra are half-value for both epzz and 
> K, compared to the experiment.
>
> Figures comparing spectra are here:
>
> http://alma.karlov.mff.cuni.cz/hamrle/w2kfig/Fe_Imepzz_compare.pdf
> http://alma.karlov.mff.cuni.cz/hamrle/w2kfig/Fe_ReK_compare.pdf
>
> In this example, I used permittivity spectra read directly from case.jointup 
> files (I do not use output of kram).
> In the figures:
>- solid (noisy) line is output from case.jointup
>- the symbols are smeared spectra
>- black '+' are the experimental spectra
>- blue 'o' and red 'x' are spectra calculated by w2k version 17
>- green '+' and yellow '*' are spectra calculated by w2k version 16
>- y-axis denot

Re: [Wien] Optical properties with SO coupling

[lokanath patra]

So what I understood is:
If I want to calculate the total optical properties of the compound, I have
to run addjoint_updn -lapw then I should proceed with x kram.
If I want to calculate the spin resolved optical properties, then I have to
run x joint -up/dn and then x kram -up/dn. No need to run addjoint_updn
-lapw.
(I am using Wien2k version 14.1)

Correct me if I am wrong.

Regards,
Lokanath.


Virus-free.
www.avg.com

<#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2>

On Fri, Oct 6, 2017 at 1:28 PM, Fecher, Gerhard  wrote:

> maybe I was still not clear enough:
> x kram -up might work on the commandline
> but it does NOT work in w2web when using TASKS OPTIC !
>
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> 
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> 
> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von
> Jaroslav Hamrle [ham...@karlov.mff.cuni.cz]
> Gesendet: Freitag, 6. Oktober 2017 09:41
> An: wien@zeus.theochem.tuwien.ac.at
> Betreff: Re: [Wien] Optical properties with SO coupling
>
> Dear Gerhard, dear Gavin,
>
> as written in last email of Gavin, I think:
>
> In case of spin-polarized case without so, the optical transitions for
> up, down spins are written in case.jointup, case.jointdn, each one
> containing only optical transitions for corresponding up/down electrons.
> Program kram then sums up contributions from optical transitions from
> both electrons spins.
>
> In case of spin-polarized case with so, up and down spins are not
> described separately and written only to file 'up', like case.jointup.
> That is why in case with so coupling, all optical transitions should be
> contained with file case.jointup.
>
> That is why I think the current version of program joint should be
> corrected in the way that case.jointup should contain all optical
> transitions. However, now, output in case.jointup is somewhat
> artificially divided by too. Of course, it can be corrected in code
> kram, but I think it is not good idea. It should be corrected in the
> joint program.
>
> Then, x kram -up is just fine.
>
> With my regards
>
> Jaroslav
>
>
>
> On 05/10/17 15:14, Fecher, Gerhard wrote:
> > Hi Jaroslav,
> > if you check only case.jointup it has possibly only half the value
> because the other half is supposed to be in case.jointdn
> > (with SO they should be the same)
> >
> > Did you try to copy case.jointup to case.jointdn (or run in addition
> everything for dn)
> > and then addjoint
> > then the factor 2 is included in the case.joint
> >
> > The problem with spinpolarisation and SO is that case.jointup is the
> only necessary and produced, however, kram expects that case.joint exists
> > that's why one has to do the copy by hand (not rename, then the factor 2
> will be missing, again !)
> > (one might also run optic and joint both in addition for dn, before
> addjoint)
> >
> > Indeed, it would be nice if this behaviopur could be changed (maybe by
> some switch(es) to kram : e.g.: -so -up)
> >
> >
> >
> >
> > Just for curiosity, I wonder whether and how crossterms are respected,
> the selcction rules on the total angular momentum j' = j, j+-1 together
> with those on the magnetic quantum number mj
> > allow spin flip transitions even though the dipole operator does not act
> on the spin !
> >
> > Ciao
> > Gerhard
> >
> > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> > "I think the problem, to be quite honest with you,
> > is that you have never actually known what the question is."
> >
> > 
> > Dr. Gerhard H. Fecher
> > Institut of Inorganic and Analytical Chemistry
> > Johannes Gutenberg - University
> > 55099 Mainz
> > and
> > Max Planck Institute for Chemical Physics of Solids
> > 01187 Dresden
> > 
> > Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von
> Jaroslav Hamrle [ham...@karlov.mff.cuni.cz]
> > Gesendet: Donnerstag, 5. Oktober 2017 09:57
> > An: wien@zeus.theochem.tuwien.ac.at
> > Betreff: Re: [Wien] Optical properties with SO coupling
> >
> > Dear Gavin,
> >
> > I will describe my observation:
> > I have calculated optical (epzz) and magneto-optical (K, for example
> K=epxy for M001) spectra of permittivity elements for bcc Fe.
> > The electronic structure calculations are spin polarized, with
> spin-orbit, run by commands:
> >
> > runsp_lapw -p
> > runsp_lapw -p -so -cc 0.0

Re: [Wien] Optical properties with SO coupling

[Gavin Abo]

First, WIEN2k 14.1 is expected to essentially give incorrect results for 
optical property calculations (because the normalization was not 
correct).  Thus, the bug reports:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16011.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15724.html

Thus, to use the corrected code, you would have to use WIEN2k 17.1. 
However, there seems to still be a slight bug in WIEN2k 17.1 with just a 
spin-polarized SO optic calculation as was recently discussed (where the 
results are off by a factor of 2):


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16524.html

Second, see section "5.10.12 addjoint-updn_lapw" of the WIEN2k 17.1 
usersguide on page 102.  It states there that this is only used with a 
spin-polarized calculation (runsp_lapw) when it says:


"It should be called for spin-polarized optics calculations ..."

So, you don't use it with a non-spin polarized calculation (run_lapw).

The addjoint-updn_lapw is also not used with SO calculations [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07551.html 
]:


run_lapw -so
runsp_lapw -so

I suggest that you read the post about how Imag(epsilon) can be plotted 
separately, but not the Real(epsilon):


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12116.html

On 10/6/2017 11:34 PM, lokanath patra wrote:

So what I understood is:
If I want to calculate the total optical properties of the compound, I 
have to run addjoint_updn -lapw then I should proceed with x kram.
If I want to calculate the spin resolved optical properties, then I 
have to run x joint -up/dn and then x kram -up/dn. No need to run 
addjoint_updn -lapw.

(I am using Wien2k version 14.1)

Correct me if I am wrong.

Regards,
Lokanath.

___
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