Re: [Wien] Optical properties

[Chukwuemeka Okoye]

Thank you Prof. Blaha for your response.
Regards.

Chukwuemeka


*--Chukwuemeka M I Okoye*

*Department of Physics and Astronomy,*

*University of Nigeria, *

*Nsukka, Enugu State,*
*Nigeria*
Telephone: +234 7038766990
E-mail: cmi.ok...@unn.edu.ng


On Wed, Sep 28, 2022 at 3:02 AM Peter Blaha 
wrote:

> >   Recall that the material is a half-metal which is metallic in the
> > dn-spin channel and semiconducting in the up-spin channel.
> >
> > When switch 6 is used for the metallic down-spin channel, where is the
> > x joint -dn output written? Is this output  the intraband contribution?
>
> The result is in the output file. According to the WIEN2k convention for
> the program joint this is calledcase.outputjountdn
>
> >
> > When switch 4 is subsequently used for the down-spin metallic channel,
> > and x joint -dn is executed, where is the output stored or does it
> > overwrite the previous result.?
>
> It overwrites the previous output for switch 6
>
> > Switch 6 will not be used for the semiconducting up-spin channel, hence
> > the plasma frequency(omega_pl(up-spin) will be zero. I do not know if
> > this is correct.
>
> Yes, I think so.
>
> > The expression for the plasma frequency will have only down-spin
> > contribution.
>
> Yes.
>
> >
> > Sincere regards.
> >
> > Chukwuemeka Okoye
> >
> > /--
> > Chukwuemeka M I *Okoye*
> > /
> > /Department of Physics and Astronomy,
> > /
> > /University of Nigeria,
> > /
> > /Nsukka, Enugu State,
> > /
> > /Nigeria/
> > Telephone: +234 7038766990
> > E-mail: cmi.ok...@unn.edu.ng 
> >
> >
> > On Tue, Sep 27, 2022 at 2:42 PM Peter Blaha  > > wrote:
> >
> >  > Dear all,
> >  > I will appreciate some clarifications on the calculation of
> optical
> >  > properties of half metal in which the majority (spin up) channel
> is
> >  > semiconducting and metallic in the spin down channel. After
> > calculating
> >  > optic -up(-dn) the following steps were followed. (i) For spin
> down
> >  > (metallic) channel: Calculate joint -dn (with switch 6);
> >
> > Before the next step, look into the case.outputjointup file and write
> > down the plasma frequency. It gets overwritten by switch 4.
> >
> > Calculate joint
> >  > -dn (with switch 4)
> >  > *_Question_*:How can the intraband and interband contributions be
> >  > extracted  separately for this metallic spin down channel?
> >  > (ii) For the semiconducting spin up channel, switch 4 was used to
> >  > calculate joint -up.
> >  > _*Question*_: Where are the interband contributions written or
> > does the
> >  > new outcome overwrite the earlier one?
> >  > (iii) joint-updn_lapw
> >  > _*Question*_: Is it necessary to use switch 6 in inkram, since we
> > have
> >  > both semiconducting and metallic channels mixed in (iii) above?
> > If 1 is
> >  > used in line 3 of inkram, shall we regard the outcome of x kram
> as
> >  > 'sum' of both intraband and interband transitions?
> >
> > What is "switch 6" in inkram ???
> > Use 1 in the 3rd line and the result is the sum of up+dn when you
> > provide the proper plama frequency (please checkout the comments how
> > one
> > calculates the plasmafrequency in spin-pol. calc in the UG (sec.
> kram).
> >
> >  >
> >  > Thanks for your kind assistance.
> >  >
> >  > Chukwuemeka Okoye
> >  > /--
> >  > Chukwuemeka M I *Okoye*
> >  > /
> >  > /Department of Physics and Astronomy,
> >  > /
> >  > /University of Nigeria,
> >  > /
> >  > /Nsukka, Enugu State,
> >  > /
> >  > /Nigeria/
> >  > Telephone: +234 7038766990
> >  > E-mail: cmi.ok...@unn.edu.ng 
> > >
> >  >
> >  > ___
> >  > 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
> > <
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
> >
> > --
> >
>  --
> > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> > Phone: +43-1-58801-165300
> > Email: peter.bl...@tuwien.ac.at 
> > WIEN2k: http://www.wien2k.at 
> > WWW: http://www.imc.tuwien.ac.at 
> >
>  -
> > 

Re: [Wien] Optical properties

[Peter Blaha]

  Recall that the material is a half-metal which is metallic in the 
dn-spin channel and semiconducting in the up-spin channel.


When switch 6 is used for the metallic down-spin channel, where is the  
x joint -dn output written? Is this output  the intraband contribution?


The result is in the output file. According to the WIEN2k convention for 
the program joint this is calledcase.outputjountdn




When switch 4 is subsequently used for the down-spin metallic channel, 
and x joint -dn is executed, where is the output stored or does it 
overwrite the previous result.?


It overwrites the previous output for switch 6

Switch 6 will not be used for the semiconducting up-spin channel, hence 
the plasma frequency(omega_pl(up-spin) will be zero. I do not know if 
this is correct.


Yes, I think so.

The expression for the plasma frequency will have only down-spin 
contribution.


Yes.



Sincere regards.

Chukwuemeka Okoye

/--
Chukwuemeka M I *Okoye*
/
/Department of Physics and Astronomy,
/
/University of Nigeria,
/
/Nsukka, Enugu State,
/
/Nigeria/
Telephone: +234 7038766990
E-mail: cmi.ok...@unn.edu.ng 


On Tue, Sep 27, 2022 at 2:42 PM Peter Blaha > wrote:


 > Dear all,
 > I will appreciate some clarifications on the calculation of optical
 > properties of half metal in which the majority (spin up) channel is
 > semiconducting and metallic in the spin down channel. After
calculating
 > optic -up(-dn) the following steps were followed. (i) For spin down
 > (metallic) channel: Calculate joint -dn (with switch 6);

Before the next step, look into the case.outputjointup file and write
down the plasma frequency. It gets overwritten by switch 4.

Calculate joint
 > -dn (with switch 4)
 > *_Question_*:How can the intraband and interband contributions be
 > extracted  separately for this metallic spin down channel?
 > (ii) For the semiconducting spin up channel, switch 4 was used to
 > calculate joint -up.
 > _*Question*_: Where are the interband contributions written or
does the
 > new outcome overwrite the earlier one?
 > (iii) joint-updn_lapw
 > _*Question*_: Is it necessary to use switch 6 in inkram, since we
have
 > both semiconducting and metallic channels mixed in (iii) above?
If 1 is
 > used in line 3 of inkram, shall we regard the outcome of x kram  as
 > 'sum' of both intraband and interband transitions?

What is "switch 6" in inkram ???
Use 1 in the 3rd line and the result is the sum of up+dn when you
provide the proper plama frequency (please checkout the comments how
one
calculates the plasmafrequency in spin-pol. calc in the UG (sec. kram).

 >
 > Thanks for your kind assistance.
 >
 > Chukwuemeka Okoye
 > /--
 > Chukwuemeka M I *Okoye*
 > /
 > /Department of Physics and Astronomy,
 > /
 > /University of Nigeria,
 > /
 > /Nsukka, Enugu State,
 > /
 > /Nigeria/
 > Telephone: +234 7038766990
 > E-mail: cmi.ok...@unn.edu.ng 
>
 >
 > ___
 > 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


-- 
--

Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.at    
WIEN2k: http://www.wien2k.at 

WWW: http://www.imc.tuwien.ac.at 
-
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--
Peter Blaha, Inst.f. Materials Chemistry, TU 

Re: [Wien] Optical properties

[Chukwuemeka Okoye]

Thanks a lot Prof. Blaha. Some of my concerns were addressed by your
response.

I still need guidance on the following:
 Recall that the material is a half-metal which is metallic in the dn-spin
channel and semiconducting in the up-spin channel.

When switch 6 is used for the metallic down-spin channel, where is the  x
joint -dn output written? Is this output  the intraband contribution?

When switch 4 is subsequently used for the down-spin metallic channel, and
x joint -dn is executed, where is the output stored or does it overwrite
the previous result.?

Switch 6 will not be used for the semiconducting up-spin channel, hence the
plasma frequency(omega_pl(up-spin) will be zero. I do not know if this is
correct.
The expression for the plasma frequency will have only down-spin
contribution.

Sincere regards.

Chukwuemeka Okoye



*--Chukwuemeka M I Okoye*

*Department of Physics and Astronomy,*

*University of Nigeria, *

*Nsukka, Enugu State,*
*Nigeria*
Telephone: +234 7038766990
E-mail: cmi.ok...@unn.edu.ng


On Tue, Sep 27, 2022 at 2:42 PM Peter Blaha 
wrote:

> > Dear all,
> > I will appreciate some clarifications on the calculation of optical
> > properties of half metal in which the majority (spin up) channel is
> > semiconducting and metallic in the spin down channel. After calculating
> > optic -up(-dn) the following steps were followed. (i) For spin down
> > (metallic) channel: Calculate joint -dn (with switch 6);
>
> Before the next step, look into the case.outputjointup file and write
> down the plasma frequency. It gets overwritten by switch 4.
>
> Calculate joint
> > -dn (with switch 4)
> > *_Question_*:How can the intraband and interband contributions be
> > extracted  separately for this metallic spin down channel?
> > (ii) For the semiconducting spin up channel, switch 4 was used to
> > calculate joint -up.
> > _*Question*_: Where are the interband contributions written or does the
> > new outcome overwrite the earlier one?
> > (iii) joint-updn_lapw
> > _*Question*_: Is it necessary to use switch 6 in inkram, since we have
> > both semiconducting and metallic channels mixed in (iii) above? If 1 is
> > used in line 3 of inkram, shall we regard the outcome of x kram  as
> > 'sum' of both intraband and interband transitions?
>
> What is "switch 6" in inkram ???
> Use 1 in the 3rd line and the result is the sum of up+dn when you
> provide the proper plama frequency (please checkout the comments how one
> calculates the plasmafrequency in spin-pol. calc in the UG (sec. kram).
>
> >
> > Thanks for your kind assistance.
> >
> > Chukwuemeka Okoye
> > /--
> > Chukwuemeka M I *Okoye*
> > /
> > /Department of Physics and Astronomy,
> > /
> > /University of Nigeria,
> > /
> > /Nsukka, Enugu State,
> > /
> > /Nigeria/
> > Telephone: +234 7038766990
> > E-mail: cmi.ok...@unn.edu.ng 
> >
> > ___
> > 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
>
> --
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300
> Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at
> -
> ___
> 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
>
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Re: [Wien] Optical properties

[Peter Blaha]

Dear all,
I will appreciate some clarifications on the calculation of optical 
properties of half metal in which the majority (spin up) channel is 
semiconducting and metallic in the spin down channel. After calculating 
optic -up(-dn) the following steps were followed. (i) For spin down 
(metallic) channel: Calculate joint -dn (with switch 6); 


Before the next step, look into the case.outputjointup file and write 
down the plasma frequency. It gets overwritten by switch 4.


Calculate joint

-dn (with switch 4)
*_Question_*:How can the intraband and interband contributions be 
extracted  separately for this metallic spin down channel?
(ii) For the semiconducting spin up channel, switch 4 was used to 
calculate joint -up.
_*Question*_: Where are the interband contributions written or does the 
new outcome overwrite the earlier one?

(iii) joint-updn_lapw
_*Question*_: Is it necessary to use switch 6 in inkram, since we have 
both semiconducting and metallic channels mixed in (iii) above? If 1 is 
used in line 3 of inkram, shall we regard the outcome of x kram  as 
'sum' of both intraband and interband transitions?


What is "switch 6" in inkram ???
Use 1 in the 3rd line and the result is the sum of up+dn when you 
provide the proper plama frequency (please checkout the comments how one 
calculates the plasmafrequency in spin-pol. calc in the UG (sec. kram).




Thanks for your kind assistance.

Chukwuemeka Okoye
/--
Chukwuemeka M I *Okoye*
/
/Department of Physics and Astronomy,
/
/University of Nigeria,
/
/Nsukka, Enugu State,
/
/Nigeria/
Telephone: +234 7038766990
E-mail: cmi.ok...@unn.edu.ng 

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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
-
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[Wien] Optical properties

[Chukwuemeka Okoye]

Dear all,
I will appreciate some clarifications on the calculation of optical
properties of half metal in which the majority (spin up) channel is
semiconducting and metallic in the spin down channel. After calculating
optic -up(-dn) the following steps were followed. (i) For spin down
(metallic) channel: Calculate joint -dn (with switch 6); Calculate joint
-dn (with switch 4)
*Question*:How can the intraband and interband contributions be extracted
separately for this metallic spin down channel?
(ii) For the semiconducting spin up channel, switch 4 was used to calculate
joint -up.
*Question*: Where are the interband contributions written or does the new
outcome overwrite the earlier one?
(iii) joint-updn_lapw
*Question*: Is it necessary to use switch 6 in inkram, since we have both
semiconducting and metallic channels mixed in (iii) above? If 1 is used in
line 3 of inkram, shall we regard the outcome of x kram  as 'sum' of both
intraband and interband transitions?

Thanks for your kind assistance.

Chukwuemeka Okoye


*--Chukwuemeka M I Okoye*

*Department of Physics and Astronomy,*

*University of Nigeria, *

*Nsukka, Enugu State,*
*Nigeria*
Telephone: +234 7038766990
E-mail: cmi.ok...@unn.edu.ng
___
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[Wien] Optical properties

[Chukwuemeka Okoye]

Dear all,
I will appreciate some clarifications on the calculation of optical
properties of half metal in which the majority (spin up) channel is
semiconducting and metallic in the spin down channel. After calculating
optic -up(-dn) the following steps were followed. (i) For spin down
(metallic) channel: Calculate joint -dn (with switch 6); Calculate joint
-dn (with switch 4)
*Question*:How can the intraband and interband contributions be extracted
separately for this metallic spin down channel?
(ii) For the semiconducting spin up channel, switch 4 was used to calculate
joint -up.
*Question*: Where are the interband contributions written or does the new
outcome overwrite the earlier one?
(iii) joint-updn_lapw
*Question*: Is it necessary to use switch 6 in inkram, since we have both
semiconducting and metallic channels mixed in (iii) above? If 1 is used in
line 3 of inkram, shall we regard the outcome of x kram  as 'sum' of both
intraband and interband transitions?

Thanks for your kind assistance.

Chukwuemeka Okoye


*--Chukwuemeka M I Okoye*

*Department of Physics and Astronomy,*

*University of Nigeria, *

*Nsukka, Enugu State,*
*Nigeria*
Telephone: +234 7038766990
E-mail: cmi.ok...@unn.edu.ng
___
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Re: [Wien] Optical properties with SO coupling

[Peter Blaha]

Dear Gerhard,

You are right.

I'll modify optic.pl such that it gives a hint what to do for a 
spin-polarized SO calculation (namely run  x kram -up from "single 
program"). I'm not going to offer a more convenient solution with a 
single "click", as I consider this already an option for "experts".


Regards

On 10/06/2017 09:58 AM, 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 0.01 -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)

Re: [Wien] Optical properties with SO coupling

[Peter Blaha]

Dear wien2k users,

Unfortunately, I forgot my own advise, namely that in spin-polarized 
calculations + SO we need to run only spin-up to get everything.


Therefore in WIEN2k_17 spin-polarized spin-orbit calculations would need 
to be run for both spins (x optic -up/-dn; x joint -up/-dn) and then 
addjoint-updn would be needed.


This is of course not really necessary and against what is written in 
the UG.


The attached joint.f should correct for that and the following sequences 
should be ok again (assuming identical k-mesh as in scf):


run_lapw# non-spinpolarized case
x optic
x joint
x kram

runsp_lapw  # spin-polarized case
x optic -up
x optic -dn
x joint -up
x joint -dn
addjoint-updn
x kram   (no -up !)

run -so# non-spinpolarized + SO (with inversion symmetry)
x optic -so
x joint
x kram

without inversion, please follow the UG or set up from the beginning a 
spin-polarized case (with zero magnetization):

runsp_c -so
x optic -up -so
x joint -up
x kram -up

runsp -so # spin-polarized + SO
x optic -up -so
x joint -up
x kram -up(no addjoint-updn)



On 10/07/2017 08:48 AM, Gavin Abo wrote:

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.

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--

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--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--
!cad
!cad J O I N T  D E N S I T Y  O F  S T A T E S
!cad
!cadACTUAL VERSION  with BLOECHL SCHEME
!cad
!cad written by Robert Abt startind from TETRA
!cad modifications by cad, November 1998  
!cad modifications by Jan Kunes, May 1999
!cad modifications by cad, May-August 1999 
!cad modifications by cad, August 2002 
!cad
!cad
!cadFILE  3   case.outmat   MOMENTUM MATRIX ELEMENTS
!cadFILE  4   case.weight   ENERGY BANDS, WHEIGHTS
!cadFILE  5   case.injoint  INPUT
!cadFILE  6   case.outputjoint  OUTPUT
!cadFILE  7   case.jointDOS, JDOS IM(EPSILON) 
!cadFILE  8   case.sigma_intra  intraband contributions
!cadFILE 14   case.kgen TETRAHEDRA
!cadFILE 20   case.struct   STRUCTURAL DATA
!cad
!cadfor band analysis further files are usd
!cad
  PROGRAM JOINT
  use felder
  IMPLICIT REAL*8 (A-H,O-Z)
!  INCLUDE 'param.inc'
  PARAMETER (NPF=10)
  PARAMETER (RYDeV=13.605698)
  PARAMETER (E=1.602E-19)
  PARAMETER (H=6.625E-34)
  PARAMETER (C=2.99793E8)
!ad
  CHARACTER*2  aif,HINTRA(MG0),aso
  CHARACTER*4  ECV
  CHARACTER*6  ECV1
  CHARACTER*6  

Re: [Wien] Optical properties with SO coupling

[lokanath patra]

Dear Gavin,

Thanks for your reply.

Let me install the version 17.1 and check. Will inform if any other problem
persists.

Regards,

Lokanath


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On Sat, Oct 7, 2017 at 12:18 PM, Gavin Abo  wrote:

> 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/wi
> e...@zeus.theochem.tuwien.ac.at/index.html
>



-- 
Lokanath Patra
Ph.D Scholar
Dept. of Physics
School of Applied and Basic Sciences
Central University of Tamil Nadu
Thiruvarur
Tamil Nadu - 610101
Ph no - +91-8675834507
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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.

___
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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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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.

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On Fri, Oct 6, 2017 at 1:28 PM, Fecher, Gerhard <fec...@uni-mainz.de> 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: Donnersta

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

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      

Re: [Wien] Optical properties with SO coupling

[Gavin Abo]

Ok, your suggestion sounds good to me.

The WIEN2k 17.1 usersguide [1] states on page 177 in section "8.17 OPTIC 
(calculating optical properties)":


"In spin-polarized cases with spin-orbit only one call to optic, joint 
and/or kram (either up or down) is necessary, since the spins are not 
independent any more and both vector-files are used at the same time."


Unless something has changed [2], if I understand the above statement 
correctly, only the "x kram -up" should be used to use case.jointup for 
the spin-polarized SO case (similar to point 2 marked below in your 
post).  So it may be that this type of calculation is a more recent 
enhancement to the w2web interface (i.e., previous could only be done in 
the terminal only or with the 'single program' feature in w2web), such 
that it might be missing the "-up" for the kram step.


[1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf

[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11186.html


On 10/5/2017 10:19 AM, Fecher, Gerhard wrote:

Hallo Gavin,
kram is looking for case.joint, but with spinpolarized SO you create only 
case.jointup, this was my main concern !

my suggestion was to create something like x joint -up -so or kram -up -so such 
that
  either joint creates with spinpolarized SO the case.joint
  or (point 2) kram uses the case.jointup in case of spinpolarized SO 
calculations

In spinpolarized cases one has to use addjoint otherwise one has no case.joint, 
(it seems this happens independent whether one uses SO or not)
or one has to play other tricks.
I just mentioned that this may tell you probably why there is a factor of 2 
difference in the results.

Note: I checked only with W2WEB not with the command line as I am not at my 
Linux computer


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

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Re: [Wien] Optical properties with SO coupling

[Fecher, Gerhard]

Hallo Gavin,
kram is looking for case.joint, but with spinpolarized SO you create only 
case.jointup, this was my main concern !

my suggestion was to create something like x joint -up -so or kram -up -so such 
that 
 either joint creates with spinpolarized SO the case.joint 
 or kram uses the case.jointup in case of spinpolarized SO calculations

In spinpolarized cases one has to use addjoint otherwise one has no case.joint, 
(it seems this happens independent whether one uses SO or not)
or one has to play other tricks.
I just mentioned that this may tell you probably why there is a factor of 2 
difference in the results.

Note: I checked only with W2WEB not with the command line as I am not at my 
Linux computer


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 Gavin Abo 
[gs...@crimson.ua.edu]
Gesendet: Donnerstag, 5. Oktober 2017 15:43
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Optical properties with SO coupling

FYI, if I remember correctly, addjoint is not used with SO for optic:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07551.html

I don't see "x lapwso -up" in your steps below.  Maybe that is needed:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12365.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16054.html

On 10/5/2017 7:14 AM, 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<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>]
 im Auftrag von Jaroslav Hamrle 
[ham...@karlov.mff.cuni.cz<mailto:ham...@karlov.mff.cuni.cz>]
Gesendet: Donnerstag, 5. Oktober 2017 09:57
An: wien@zeus.theochem.tuwien.ac.at<mailto: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 h

Re: [Wien] Optical properties with SO coupling

[Gavin Abo]

FYI, if I remember correctly, addjoint is not used with SO for optic:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07551.html

I don't see "x lapwso -up" in your steps below.  Maybe that is needed:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12365.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16054.html

On 10/5/2017 7:14 AM, 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 and (optional) UPPER-VAL BANDINDEX
0.0.00100   1. : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV: output units  eV / ryd  / cm-1
  4: SWITCH
  9: NUMBER OF COLUMNS
0.1  0.1  0.3  : BROADENING (FOR DRUDE MODEL - switch 6,7 -
ONLY)

SWITCH:

0...JOINTDOS FOR EACH BAND COMBINATION
1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS
2...DOS FOR EACH BAND
3...DOS AS SUM OVER ALL BANDS
4...Im(EPSILON)
5...Im(EPSILON) for each band combination
6...INTRABAND contributions
7...INTRABAND contributions including ban

Re: [Wien] Optical properties with SO coupling

[Fecher, Gerhard]

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 and (optional) UPPER-VAL BANDINDEX
   0.0.00100   1. : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV: output units  eV / ryd  / cm-1
 4: SWITCH
 9: NUMBER OF COLUMNS
   0.1  0.1  0.3  : BROADENING (FOR DRUDE MODEL - switch 6,7 -
ONLY)

SWITCH:

   0...JOINTDOS FOR EACH BAND COMBINATION
   1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS
   2...DOS FOR EACH BAND
   3...DOS AS SUM OVER ALL BANDS
   4...Im(EPSILON)
   5...Im(EPSILON) for each band combination
   6...INTRABAND contributions
   7...INTRABAND contributions including band analysis
= end example case.injoint 

Now, you have to decide if you want to calculate optics at finer k-mesh than 
electronic structure, or the same mesh. In case electronic structure is 
calculated with k-mesh 30x30x30, it is good enough for Imxy and MOKE.

2a) when keeping the same k-mesh for optical calculations as for electronic 
structure, do:

  x lapw2 -p -fermi -up -so
  x optic -p -up -so   (your command in your email is op

Re: [Wien] Optical properties with SO coupling

[Gavin Abo]

Ok, probably we have to wait until Prof. Blaha can have a look at it.

In the post for the spin-polarized case, it looks like only opmain.f was 
corrected:


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

Maybe this only fixed the sqrt(2) in the plasma frequency, but the 
factor of 2 may be missing as you report.


In the post for the non-spin polarized case, it looks like joint.f may 
be where it was corrected with a factor of 2:


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

On 10/5/2017 1:57 AM, Jaroslav Hamrle wrote:

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 and (optional) UPPER-VAL 
BANDINDEX

   0.    0.00100   1. : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV    : output units  eV / ryd  / cm-1
 4    : SWITCH
 9    : NUMBER OF COLUMNS
   0.1  0.1  0.3  : BROADENING (FOR DRUDE MODEL - switch 
6,7 -

ONLY)

SWITCH:

   0...JOINTDOS FOR EACH BAND COMBINATION
   1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS
   2...DOS FOR EACH BAND
   3...DOS AS SUM OVER ALL BANDS
   4...Im(EPSILON)
   5...Im(EPSILON) for each band combination
   6...INTRABAND contributions
   7...INTRABAND contributions including band analysis
= end example case.injoint 

Now, you have to decide if you want to calculate optics at finer 
k-mesh than electronic structure, or the same mesh. In case 
electronic structure is calculated with k-mesh 30x30x30, it is good 
enough for Imxy and MOKE.


2a) when keeping the same k-mesh for optical calculations as for 
electronic structure, do:


  x lapw2 -p -fermi -up -so
  x optic -p -up -so   (your command in your email is opticc,  i.e. 
complex variant of command optic; opticc should be used when the 
structure lacks point symmetry, which Ni does not)

  x joint -up
  x kram -up

2b) when you want mesh for optical calculations to be finer, do:
  x kgen -so (to generate finer mesh)
  in third line in case.in2, change value of TETRA to be 101
  x lapw1 -p -up
  x lapw1 -p -dn
  x lapwso -up -p
  x lapw2 -p -fermi -up -so
  x optic -so -up -p
  x joint -up -p
  x kram -up


3) When using w2k version 17.1, there is a bug in the function joint 
when electronic structure is spin-polarized case with so. In this 
case, all optical constant outgoing function joint have half values 
for w2k ver 17.1 compared to previous w2k versions. So either use 
w2k version 16.1 or smaller, or with w2k version 17.1, simply 
multiply all optical constants by factor 2.


Hoping it helps
Best regards

Jaro



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



--

Re: [Wien] Optical properties with SO coupling

[lokanath patra]

Dear Gavin and Jaro,

Thank you for your help and suggestions. I am able to solve my problem now.
I was calculating re xx and im xy components together with switch 6 in
case.injoint file. But as the off diagonal elements have interband
contribution only, it was not calculating the plasma frequency for them. By
calculating them separately, I am able to find the optical properties.

Thank you once again.

Regards,
Lokanath

On Thu, Oct 5, 2017 at 1:27 PM, Jaroslav Hamrle 
wrote:

> 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 and (optional) UPPER-VAL
> BANDINDEX
>0.0.00100   1. : EMIN DE EMAX FOR ENERGYGRID IN ryd
> eV: output units  eV / ryd  / cm-1
>  4: SWITCH
>  9: NUMBER OF COLUMNS
>0.1  0.1  0.3  : BROADENING (FOR DRUDE MODEL - switch 6,7 -
> ONLY)
>
> SWITCH:
>
>0...JOINTDOS FOR EACH BAND COMBINATION
>1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS
>2...DOS FOR EACH BAND
>3...DOS AS SUM OVER ALL BANDS
>4...Im(EPSILON)
>5...Im(EPSILON) for each band combination
>6...INTRABAND contributions
>7...INTRABAND contributions including band analysis
> = end example case.injoint 
>
> Now, you have to decide if you want to calculate optics at finer k-mesh
> than electronic structure, or the same mesh. In case electronic structure
> is calculated with k-mesh 30x30x30, it is good enough for Imxy and MOKE.
>
> 2a) when keeping the same k-mesh for optical calculations as for
> electronic structure, do:
>
>   x lapw2 -p -fermi -up -so
>   x optic -p -up -so   (your command in your email is opticc,  i.e.
> complex variant of command optic; opticc should be used when the structure
> lacks point symmetry, which Ni does not)
>   x joint -up
>   x kram -up
>
> 2b) when you want mesh for optical calculations to be finer, do:
>   x kgen -so (to generate finer mesh)
>   in third line in case.in2, change value of TETRA to be 101
>   x lapw1 -p -up
>   x lapw1 -p -dn
>   x lapwso -up -p
>   x lapw2 -p -fermi -up -so
>   x optic -so -up -p
>   x joint -up -p
>   x kram -up
>
>
> 3) When using w2k version 17.1, there is a bug in the function joint when
> electronic structure is spin-polarized case with so. In this case, all
> optical constant outgoing function joint have half values for w2k ver 17.1
> compared to previous w2k versions. So either use w2k version 16.1 or
> smaller, or with w2k version 17.1, simply multiply all optical constants by
> factor 2.
>
> Hoping it helps
> Best regards
>
> Jaro
>
>
>
> ___
> Wien mailing 
> listw...@zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

Re: [Wien] Optical properties with SO coupling

[Jaroslav Hamrle]

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 and (optional) UPPER-VAL 
BANDINDEX

   0.    0.00100   1. : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV    : output units  eV / ryd  / cm-1
 4    : SWITCH
 9    : NUMBER OF COLUMNS
   0.1  0.1  0.3  : BROADENING (FOR DRUDE MODEL - switch 
6,7 -

ONLY)

SWITCH:

   0...JOINTDOS FOR EACH BAND COMBINATION
   1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS
   2...DOS FOR EACH BAND
   3...DOS AS SUM OVER ALL BANDS
   4...Im(EPSILON)
   5...Im(EPSILON) for each band combination
   6...INTRABAND contributions
   7...INTRABAND contributions including band analysis
= end example case.injoint 

Now, you have to decide if you want to calculate optics at finer 
k-mesh than electronic structure, or the same mesh. In case 
electronic structure is calculated with k-mesh 30x30x30, it is good 
enough for Imxy and MOKE.


2a) when keeping the same k-mesh for optical calculations as for 
electronic structure, do:


  x lapw2 -p -fermi -up -so
  x optic -p -up -so   (your command in your email is opticc, i.e. 
complex variant of command optic; opticc should be used when the 
structure lacks point symmetry, which Ni does not)

  x joint -up
  x kram -up

2b) when you want mesh for optical calculations to be finer, do:
  x kgen -so (to generate finer mesh)
  in third line in case.in2, change value of TETRA to be 101
  x lapw1 -p -up
  x lapw1 -p -dn
  x lapwso -up -p
  x lapw2 -p -fermi -up -so
  x optic -so -up -p
  x joint -up -p
  x kram -up


3) When using w2k version 17.1, there is a bug in the function joint 
when electronic structure is spin-polarized case with so. In this 
case, all optical constant outgoing function joint have half values 
for w2k ver 17.1 compared to previous w2k versions. So either use w2k 
version 16.1 or smaller, or with w2k version 17.1, simply multiply 
all optical constants by factor 2.


Hoping it helps
Best regards

Jaro



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--
--
Mgr. Jaroslav Hamrle, Ph.D.
Institute of Physics, room F232
Faculty of Mathematics and Physics
Charles University
Ke Karlovu 5
121 16 Prague
Czech Republic

tel: +420-95155 1340
email: ham...@karlov.mff.cuni.cz
--

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Re: [Wien] Optical properties with SO coupling

[Gavin Abo]

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 and (optional) UPPER-VAL 
BANDINDEX

   0.    0.00100   1. : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV    : output units  eV / ryd  / cm-1
 4    : SWITCH
 9    : NUMBER OF COLUMNS
   0.1  0.1  0.3  : BROADENING (FOR DRUDE MODEL - switch 
6,7 -

ONLY)

SWITCH:

   0...JOINTDOS FOR EACH BAND COMBINATION
   1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS
   2...DOS FOR EACH BAND
   3...DOS AS SUM OVER ALL BANDS
   4...Im(EPSILON)
   5...Im(EPSILON) for each band combination
   6...INTRABAND contributions
   7...INTRABAND contributions including band analysis
= end example case.injoint 

Now, you have to decide if you want to calculate optics at finer 
k-mesh than electronic structure, or the same mesh. In case electronic 
structure is calculated with k-mesh 30x30x30, it is good enough for 
Imxy and MOKE.


2a) when keeping the same k-mesh for optical calculations as for 
electronic structure, do:


  x lapw2 -p -fermi -up -so
  x optic -p -up -so   (your command in your email is opticc, i.e. 
complex variant of command optic; opticc should be used when the 
structure lacks point symmetry, which Ni does not)

  x joint -up
  x kram -up

2b) when you want mesh for optical calculations to be finer, do:
  x kgen -so (to generate finer mesh)
  in third line in case.in2, change value of TETRA to be 101
  x lapw1 -p -up
  x lapw1 -p -dn
  x lapwso -up -p
  x lapw2 -p -fermi -up -so
  x optic -so -up -p
  x joint -up -p
  x kram -up


3) When using w2k version 17.1, there is a bug in the function joint 
when electronic structure is spin-polarized case with so. In this 
case, all optical constant outgoing function joint have half values 
for w2k ver 17.1 compared to previous w2k versions. So either use w2k 
version 16.1 or smaller, or with w2k version 17.1, simply multiply all 
optical constants by factor 2.


Hoping it helps
Best regards

Jaro
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Re: [Wien] Optical properties with SO coupling

[Jaroslav Hamrle]

Dear Lokanath,

I dont know why you have just two outgoing columns in the 
case.outputjointup.
I always calculate full permittivity tensor from both case.inop and the 
case.injoint. And it always works fine for me.


In the case of the case.inop, calculation of full optical tensor means 
calculation of 10 columns (9 optical constant + one energy), with 
case.injoint being as


=== start of an example case.inop 
99 1   number of k-points, first k-point
-5.0 3.0  Emin, Emax for matrix elements, NBvalMAX
9 number of choices (columns in *outmat): 2: hex or tetrag. case
1 Re xx
2
3 Re zz
4
5
6
7
8
9
OFF   ON/OFF   writes MME to unit 4

Choices:
1..Re 
2..Re 
3..Re 
4..Re 
5..Re 
6..Re 
7..Im 
8..Im 
9..Im 
= end of an example case.inop ===

Maybe problem is, that you calculated three optical constants in the 
case.inop, but asked for nine optical constants in the case.injoint.


With my regards

Jaroslav


On 04/10/17 03:18, lokanath patra wrote:

Dear Karel and Hamrle,

Thank you for your reply.

I have followed the steps already you have mentioned. I used switch 6 
and obtained the plasma frequency. Then used it in case.inkram as my 
system is a metal.  Then again I used switch 4 in case.injoint file 
and did the calculations before proceeding for x kram -up. My question 
is as follows:


(1)When I proceed with x joint -up (with switch 4 in case.injoint) , 
the case.outputjointup file coming as follows


#  Energy  [eV]     Im_eps_xx          Im_eps_zz

      0.0     0.E+00     0.E+00
      0.01361     0.E+00     0.E+00
      0.02721     0.E+00     0.E+00
      0.04082     0.33667974E+02     0.97123076E+01
      0.05442     0.45512899E+02     0.14941513E+02
      0.06803     0.56560294E+02     0.25979180E+02
      0.08163     0.72797967E+02     0.51973076E+02
      0.09524     0.14197996E+03     0.13384727E+03
      0.10885     0.16008265E+03     0.16068757E+03
      0.12245     0.17348056E+03     0.18197670E+03
      0.13606     0.17206392E+03     0.18134116E+03
      0.14966     0.16432457E+03     0.17616364E+03
      0.16327     0.15422491E+03     0.16631451E+03
.

Why there is no column for xy component when my case.symmatup has all 
the three components? How to calculate epsilon or absorptivity in xy 
direction also?


Best Regards,
Lokanath

On Wed, Oct 4, 2017 at 4:00 AM, 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 and (optional)
UPPER-VAL BANDINDEX
   0.    0.00100   1. : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV    : output units  eV / ryd / cm-1
 4    : SWITCH
 9    : NUMBER OF COLUMNS
   0.1  0.1  0.3  : BROADENING (FOR DRUDE MODEL -
switch 6,7 -
ONLY)

SWITCH:

   0...JOINTDOS FOR EACH BAND COMBINATION
   1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS
   2...DOS FOR EACH BAND
   3...DOS AS SUM OVER ALL BANDS
   4...Im(EPSILON)
   5...Im(EPSILON) for each band combination
   6...INTRABAND contributions
   7...INTRABAND contributions including band analysis
= end example case.injoint 

Now, you have to decide if you want to calculate optics at finer
k-mesh than electronic structure, or the same mesh. In case
electronic structure is calculated with k-mesh 30x30x30, it is
good enough for Imxy and MOKE.

2a) when keeping the same k-mesh for optical calculations as for
electronic structure, do:

  x lapw2 -p -fermi -up -so
  x optic -p -up -so   (your command in your email is opticc, 
i.e. complex variant of command optic; opticc should be used when
the structure lacks point symmetry, which Ni does not)
  x joint -up
  x kram -up

2b) when you want mesh for optical calculations to be finer, do:
  x kgen -so (to generate finer mesh)
  in third line in case.in2, change value of TETRA to be 101
  x lapw1 -p -up
  x lapw1 -p -dn
  x lapwso -up -p
  x lapw2 -p -fermi -up -so
  x optic -so -up -p
  x joint -up -p
  x kram -up


3) When using w2k version 17.1, there is a bug in the function
joint when electronic structure is spin-polarized case with so. In
this case, all optical constant outgoing function joint have half
values for w2k ver 17.1 compared to previous w2k versions. So
either use 

Re: [Wien] Optical properties with SO coupling

[Fecher, Gerhard]

I can not reproduce your problem, I always receive ALL columns that I ask for 
in case.inop
(indeed the number of columns in case.injoint should match)

did you change your case.inop between the steps you performed and forgot to 
change the number of choices  ?

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 lokanath 
patra [lokanath.patra...@gmail.com]
Gesendet: Mittwoch, 4. Oktober 2017 03:18
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Optical properties with SO coupling

Dear Karel and Hamrle,

Thank you for your reply.

I have followed the steps already you have mentioned. I used switch 6 and 
obtained the plasma frequency. Then used it in case.inkram as my system is a 
metal.  Then again I used switch 4 in case.injoint file and did the 
calculations before proceeding for x kram -up. My question is as follows:

(1)When I proceed with x joint -up (with switch 4 in case.injoint) , the 
case.outputjointup file coming as follows

#  Energy  [eV] Im_eps_xx  Im_eps_zz

  0.0 0.E+00 0.E+00
  0.01361 0.E+00 0.E+00
  0.02721 0.E+00 0.E+00
  0.04082 0.33667974E+02 0.97123076E+01
  0.05442 0.45512899E+02 0.14941513E+02
  0.06803 0.56560294E+02 0.25979180E+02
  0.08163 0.72797967E+02 0.51973076E+02
  0.09524 0.14197996E+03 0.13384727E+03
  0.10885 0.16008265E+03 0.16068757E+03
  0.12245 0.17348056E+03 0.18197670E+03
  0.13606 0.17206392E+03 0.18134116E+03
  0.14966 0.16432457E+03 0.17616364E+03
  0.16327 0.15422491E+03 0.16631451E+03
.

Why there is no column for xy component when my case.symmatup has all the three 
components? How to calculate epsilon or absorptivity in xy direction also?

Best Regards,
Lokanath

On Wed, Oct 4, 2017 at 4:00 AM, Jaroslav Hamrle 
<ham...@karlov.mff.cuni.cz<mailto:ham...@karlov.mff.cuni.cz>> 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 and (optional) UPPER-VAL BANDINDEX
   0.0.00100   1. : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV: output units  eV / ryd  / cm-1
 4: SWITCH
 9: NUMBER OF COLUMNS
   0.1  0.1  0.3  : BROADENING (FOR DRUDE MODEL - switch 6,7 -
ONLY)

SWITCH:

   0...JOINTDOS FOR EACH BAND COMBINATION
   1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS
   2...DOS FOR EACH BAND
   3...DOS AS SUM OVER ALL BANDS
   4...Im(EPSILON)
   5...Im(EPSILON) for each band combination
   6...INTRABAND contributions
   7...INTRABAND contributions including band analysis
= end example case.injoint 

Now, you have to decide if you want to calculate optics at finer k-mesh than 
electronic structure, or the same mesh. In case electronic structure is 
calculated with k-mesh 30x30x30, it is good enough for Imxy and MOKE.

2a) when keeping the same k-mesh for optical calculations as for electronic 
structure, do:

  x lapw2 -p -fermi -up -so
  x optic -p -up -so   (your command in your email is opticc,  i.e. complex 
variant of command optic; opticc should be used when the structure lacks point 
symmetry, which Ni does not)
  x joint -up
  x kram -up

2b) when you want mesh for optical calculations to be finer, do:
  x kgen -so (to generate finer mesh)
  in third line in case.in2, change value of TETRA to be 101
  x lapw1 -p -up
  x lapw1 -p -dn
  x lapwso -up -p
  x lapw2 -p -fermi -up -so
  x optic -so -up -p
  x joint -up -p
  x kram -up


3) When using w2k version 17.1, there is a bug in the function joint when 
electronic structure is spin-polarized case with so. In this case, all optical 
constant outgoing function joint have half values for w2k ver 17.1 compared to 
previous w2k versions. So either use w2k version 16.1 or smaller, or with w2k 
version 17.1, simply multiply all optical constants by factor 2.

Hoping it helps
Best regards

Jaro



On 03/10/17 21:04, lokanath patra wrote:
Dear Wien2K experts,

I am trying to calculate the optical properties of Ni with SO coupling. I have 
prepared my case

Re: [Wien] Optical properties with SO coupling

[lokanath patra]

Dear Karel and Hamrle,

Thank you for your reply.

I have followed the steps already you have mentioned. I used switch 6 and
obtained the plasma frequency. Then used it in case.inkram as my system is
a metal.  Then again I used switch 4 in case.injoint file and did the
calculations before proceeding for x kram -up. My question is as follows:

(1)When I proceed with x joint -up (with switch 4 in case.injoint) , the
case.outputjointup file coming as follows

#  Energy  [eV] Im_eps_xx  Im_eps_zz

  0.0 0.E+00 0.E+00
  0.01361 0.E+00 0.E+00
  0.02721 0.E+00 0.E+00
  0.04082 0.33667974E+02 0.97123076E+01
  0.05442 0.45512899E+02 0.14941513E+02
  0.06803 0.56560294E+02 0.25979180E+02
  0.08163 0.72797967E+02 0.51973076E+02
  0.09524 0.14197996E+03 0.13384727E+03
  0.10885 0.16008265E+03 0.16068757E+03
  0.12245 0.17348056E+03 0.18197670E+03
  0.13606 0.17206392E+03 0.18134116E+03
  0.14966 0.16432457E+03 0.17616364E+03
  0.16327 0.15422491E+03 0.16631451E+03
.

Why there is no column for xy component when my case.symmatup has all the
three components? How to calculate epsilon or absorptivity in xy direction
also?

Best Regards,
Lokanath

On Wed, Oct 4, 2017 at 4:00 AM, 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 and (optional) UPPER-VAL
> BANDINDEX
>0.0.00100   1. : EMIN DE EMAX FOR ENERGYGRID IN ryd
> eV: output units  eV / ryd  / cm-1
>  4: SWITCH
>  9: NUMBER OF COLUMNS
>0.1  0.1  0.3  : BROADENING (FOR DRUDE MODEL - switch 6,7 -
> ONLY)
>
> SWITCH:
>
>0...JOINTDOS FOR EACH BAND COMBINATION
>1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS
>2...DOS FOR EACH BAND
>3...DOS AS SUM OVER ALL BANDS
>4...Im(EPSILON)
>5...Im(EPSILON) for each band combination
>6...INTRABAND contributions
>7...INTRABAND contributions including band analysis
> = end example case.injoint 
>
> Now, you have to decide if you want to calculate optics at finer k-mesh
> than electronic structure, or the same mesh. In case electronic structure
> is calculated with k-mesh 30x30x30, it is good enough for Imxy and MOKE.
>
> 2a) when keeping the same k-mesh for optical calculations as for
> electronic structure, do:
>
>   x lapw2 -p -fermi -up -so
>   x optic -p -up -so   (your command in your email is opticc,  i.e.
> complex variant of command optic; opticc should be used when the structure
> lacks point symmetry, which Ni does not)
>   x joint -up
>   x kram -up
>
> 2b) when you want mesh for optical calculations to be finer, do:
>   x kgen -so (to generate finer mesh)
>   in third line in case.in2, change value of TETRA to be 101
>   x lapw1 -p -up
>   x lapw1 -p -dn
>   x lapwso -up -p
>   x lapw2 -p -fermi -up -so
>   x optic -so -up -p
>   x joint -up -p
>   x kram -up
>
>
> 3) When using w2k version 17.1, there is a bug in the function joint when
> electronic structure is spin-polarized case with so. In this case, all
> optical constant outgoing function joint have half values for w2k ver 17.1
> compared to previous w2k versions. So either use w2k version 16.1 or
> smaller, or with w2k version 17.1, simply multiply all optical constants by
> factor 2.
>
> Hoping it helps
> Best regards
>
> Jaro
>
>
>
> On 03/10/17 21:04, lokanath patra wrote:
>
> Dear Wien2K experts,
>
> I am trying to calculate the optical properties of Ni with SO coupling. I
> have prepared my case.inop file which looks like
>
>
> 9 1   number of k-points, first k-point
> -5.0 3.0  Emin, Emax for matrix elements, NBvalMAX
> 3 number of choices (columns in *outmat): 2: hex or tetrag.
> case
> 1 Re xx
> 3 Re zz
> 7 Im xy
> OFF   ON/OFF   writes MME to unit 4
>
> Then I proceeded with x opticc -so -up and got the three components i.e.
> Re xx, Re zz and Im xy in case.symmatup file.
>
> From here, how should I proceed with the calculations so that I can get
> all these components in the case.absorpup file after x kram -up ?
>
> As I want to proceed with MOKE calculations, I want the xy components
> also. Please help me.
>
> Best regards,
>
> Lokanath
>
> --
> Lokanath Patra
> Ph.D Scholar
> Dept. of Physics
> School of Applied and Basic Sciences
> Central University of Tamil Nadu
> Thiruvarur
> Tamil Nadu - 610101

Re: [Wien] Optical properties with SO coupling

[Jaroslav Hamrle]

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 and (optional) UPPER-VAL 
BANDINDEX

   0.    0.00100   1. : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV    : output units  eV / ryd  / cm-1
 4    : SWITCH
 9    : NUMBER OF COLUMNS
   0.1  0.1  0.3  : BROADENING (FOR DRUDE MODEL - switch 6,7 -
ONLY)

SWITCH:

   0...JOINTDOS FOR EACH BAND COMBINATION
   1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS
   2...DOS FOR EACH BAND
   3...DOS AS SUM OVER ALL BANDS
   4...Im(EPSILON)
   5...Im(EPSILON) for each band combination
   6...INTRABAND contributions
   7...INTRABAND contributions including band analysis
= end example case.injoint 

Now, you have to decide if you want to calculate optics at finer k-mesh 
than electronic structure, or the same mesh. In case electronic 
structure is calculated with k-mesh 30x30x30, it is good enough for Imxy 
and MOKE.


2a) when keeping the same k-mesh for optical calculations as for 
electronic structure, do:


  x lapw2 -p -fermi -up -so
  x optic -p -up -so   (your command in your email is opticc, i.e. 
complex variant of command optic; opticc should be used when the 
structure lacks point symmetry, which Ni does not)

  x joint -up
  x kram -up

2b) when you want mesh for optical calculations to be finer, do:
  x kgen -so (to generate finer mesh)
  in third line in case.in2, change value of TETRA to be 101
  x lapw1 -p -up
  x lapw1 -p -dn
  x lapwso -up -p
  x lapw2 -p -fermi -up -so
  x optic -so -up -p
  x joint -up -p
  x kram -up


3) When using w2k version 17.1, there is a bug in the function joint 
when electronic structure is spin-polarized case with so. In this case, 
all optical constant outgoing function joint have half values for w2k 
ver 17.1 compared to previous w2k versions. So either use w2k version 
16.1 or smaller, or with w2k version 17.1, simply multiply all optical 
constants by factor 2.


Hoping it helps
Best regards

Jaro


On 03/10/17 21:04, lokanath patra wrote:

Dear Wien2K experts,

I am trying to calculate the optical properties of Ni with SO 
coupling. I have prepared my case.inop file which looks like



9 1       number of k-points, first k-point
-5.0 3.0  Emin, Emax for matrix elements, NBvalMAX
3             number of choices (columns in *outmat): 2: hex or 
tetrag. case

1             Re xx
3             Re zz
7             Im xy
OFF           ON/OFF   writes MME to unit 4

Then I proceeded with x opticc -so -up and got the three components 
i.e. Re xx, Re zz and Im xy in case.symmatup file.


From here, how should I proceed with the calculations so that I can 
get all these components in the case.absorpup file after x kram -up ?


As I want to proceed with MOKE calculations, I want the xy components 
also. Please help me.


Best regards,

Lokanath

--
Lokanath Patra
Ph.D Scholar
Dept. of Physics
School of Applied and Basic Sciences
Central University of Tamil Nadu
Thiruvarur
Tamil Nadu - 610101
Ph no - +91-8675834507

 
	Virus-free. www.avg.com 
 





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--
--
Mgr. Jaroslav Hamrle, Ph.D.
Institute of Physics, room F232
Faculty of Mathematics and Physics
Charles University
Ke Karlovu 5
121 16 Prague
Czech Republic

tel: +420-95155 1340
email: ham...@karlov.mff.cuni.cz
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Re: [Wien] Optical properties with SO coupling

[Karel Vyborny]

After optic, you proceed with joint and kram (see User Guide).

Cheers,

Karel


--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459


On Wed, 4 Oct 2017, lokanath patra wrote:


Dear Wien2K experts,
I am trying to calculate the optical properties of Ni with SO coupling. I
have prepared my case.inop file which looks like


9 1       number of k-points, first k-point
-5.0 3.0  Emin, Emax for matrix elements, NBvalMAX
3             number of choices (columns in *outmat): 2: hex or tetrag. case
1             Re xx
3             Re zz
7             Im xy
OFF           ON/OFF   writes MME to unit 4

Then I proceeded with x opticc -so -up and got the three components i.e. Re
xx, Re zz and Im xy in case.symmatup file.

From here, how should I proceed with the calculations so that I can get all
these components in the case.absorpup file after x kram -up ?

As I want to proceed with MOKE calculations, I want the xy components also.
Please help me.

Best regards,

Lokanath

--
Lokanath PatraPh.D Scholar
Dept. of Physics
School of Applied and Basic Sciences
Central University of Tamil Nadu
Thiruvarur
Tamil Nadu - 610101
Ph no - +91-8675834507

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[Wien] optical properties of half métal

[SEMEH NOUI]

Hello sir
First thanks for your help with my questions.
Monsieus I worked on the Co2MnSi compound (Heusler Holloy) when I made the
optical properties for wien 2K 2013 and 2014 (software does not separate me
in the real or imaginary part of the dielectric function (the spin up and
Spin dn).It gives me a single epsilon,I did not  .understand why please I
want to explain the steps to find where is the problem
I will wait for your reply



Garanti
sans virus. www.avast.com

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Re: [Wien] Optical properties of half-metals

[Rashid Ahmad]

Dear Peter and Karel,Thank you so much for explanations. I have actually now 
done it for half-Heusler alloy RuMnP. I am attaching my plots for reference.
Best Regards 
 Rashid

RuMnPOpticalProperties-eps-converted-to.pdf
Description: Adobe PDF document


RuMnAsOptimizatnN-eps-converted-to.pdf
Description: Adobe PDF document
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Re: [Wien] Optical properties of half-metals

[Rashid Ahmad]

 Dear Prof. Karel, Thank you very much for the reply 
and help!  I have done the same calculations as you suggested, but when I try 
to plot them in xmgrace separately for spin-up and spin-down channel I fail to 
get the two separate independent plots. Although the same can be done with band 
structure plots where we can plot the band gap in spin-up and spin-down 
channels separately and independently. 

So can you suggest how to plot e.g. dielectric function or refractive index of 
half metal for spin-up and spin-down channels in two independent figures? 

I actually want to know the dependence of optical properties on the spin 
degrees of electrons.

Best Regards 
Rashid 

On Monday, May 22, 2017 9:04 AM, Rashid Ahmad  
wrote:
 

  Rashid

 On Monday, May 22, 2017 6:57 AM, Karel Vyborny  wrote:
 

 Sure. That's what you normally do as long as you don't include SO 
interaction.

...
x optic -c -up 
x joint -up
x kram -up

And then you get case.epsilonup  Repeat the same with switches -dn and get 
case.epsilondn  These two (permittivities) have to be added up to get 
what you measure e.g. by ellipsometry.

Karel


--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459


On Sat, 20 May 2017, Rashid Ahmad wrote:

> Dear All,
>    Is it possible to calculate optical properties of
> spin-up and spin-down electrons half-metals such as Heuslers, separately
> using WIENk? For example,  refractive index of spin-up channel and spin-down
> channel plotted separately?
>  
> Rashid
> 
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Re: [Wien] Optical properties of half-metals

[Karel Vyborny]

Sure. That's what you normally do as long as you don't include SO 
interaction.


...
x optic -c -up 
x joint -up

x kram -up

And then you get case.epsilonup  Repeat the same with switches -dn and get 
case.epsilondn   These two (permittivities) have to be added up to get 
what you measure e.g. by ellipsometry.


Karel


--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459


On Sat, 20 May 2017, Rashid Ahmad wrote:


Dear All,
   Is it possible to calculate optical properties of
spin-up and spin-down electrons half-metals such as Heuslers, separately
using WIENk? For example,  refractive index of spin-up channel and spin-down
channel plotted separately?
 
Rashid

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[Wien] Optical properties of half-metals

[Rashid Ahmad]

Dear All, 
   Is it possible to calculate optical properties of 
spin-up and spin-down electrons half-metals such as Heuslers, separately using 
WIENk? For example,  refractive index of spin-up channel and spin-down channel 
plotted separately?
 Rashid___
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[Wien] Optical properties with q (momentum transfer)

[santana.victor86]

Dears,





I'm Victor Mancir. Me and my group are developing studyings in determine 
optical properties of an material by its energy loss spectra in XPS technique. 
Now, we are applying this study to aluminium and we would like to compare our 
experimental results with theoretical calculations. A classical way is to use 
the imaginary part of the dielectric function reciprocal at q = 0 (optical 
absorption). But, in the case of XPS aluminium 2p spectra, we observe an 
enlargement due to the fact that there is a non-negligible momentum transfer 
(q0). Please, we would like to know if there is a version of the Optic program 
of Wien2K that could take into account transition for q not equal to zero. 


With my best wishes, 


Victor Mancir___
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[Wien] Optical properties of a triclinic crystal system

[Yedu Kondalu]

Dear users and experts,

   In order to calculate the optical properties (such as dielectric
function, refractive index, absorption etc.) for a triclinic crystal system
along the possible crystallographic directions, what are all the choices I
should specify or include in the following case.inop file (The case.inop
file is given for hexagonal or tetragonal system)

9 1   number of k-points, first k-point
-5.0 3.0  Emin, Emax for matrix elements, NBvalMAX
2 number of choices (columns in *outmat): 2: hex or tetrag. case
1 Re xx
3 Re zz
OFF   ON/OFF   writes MME to unit 4

Choices:
1..Re xx
2..Re yy
3..Re zz
4..Re xy
5..Re xz
6..Re yz
7..Im xy
8..Im xz
9..Im yz

Thanks in advance.

Regards
Yedukondalu, N.
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[Wien] optical properties

[ben amara imen]

Hi

My compound is a half-metal ..How I can calculate its optical properties

I know calculate the optical properties of semiconductors ..It is the same
steps or there are some particularties ???


Can some one help me Please..Thanks in advance

Best,
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[Wien] optical properties for metals

[ben amara imen]

Hello,


I'm working on half-metal compound. I have calculated the optical
properties for spin up (it is a semiconductor). Now , I want to calculate
the optical features for spin down where the herein compound is a metal. My
question is :

To calculate the optical properties for metal , I follow the same steps
done for spin up ( Semiconductor) but in case.inkram I put 1 fro intrabands
transitions ( 1 means yes) ???

Waiting your reply and Thanks in advance
Best Regards
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[Wien] optical properties

[ben amara imen]

Hello
Im working on spinell compound . It has a half metallic behavior
When I have calculated its maginary functional dielectric for spin up (
here, the compound under study is a semiconductor ), this imaginary
compound is not equal to 0 for gap energy ( even for absorption) !
this can be correct !!
can you help me nd tell me where is the problem .??
best regards
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Re: [Wien] optical properties

[Luis Ogando]

Dear Imen,

   Try 0.0 as the broadening parameter in case.inkram.
   All the best,
Luis



2013/10/21 ben amara imen imen.benama...@gmail.com

 Hello
 Im working on spinell compound . It has a half metallic behavior
 When I have calculated its maginary functional dielectric for spin up (
 here, the compound under study is a semiconductor ), this imaginary
 compound is not equal to 0 for gap energy ( even for absorption) !
 this can be correct !!
 can you help me nd tell me where is the problem .??
 best regards

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[Wien] Optical Properties

[Choudhary,Kamal]

Hi

I am trying to reproduce the optical properties of ytrium alumunium garnet as 
published in Xu, Y.N., Chen, Y., et al., Phys. Rev. B 65, 235105 (2002) with 
WIEN2k. After doing a gamma point calculation for 160 atoms, I got nice density 
of states, but my optical properties doesn't seem to be good. I used the 
following input files:
1) case.inop
1 1 number of k-points, first k-point
-5.0 2.0 energy window for matrix elements
1 number of cases (see choices)
1 Re xx
OFF write unsymmetrized matrix elements to file?

2) case.injoint
 1  1504 1504  : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX
   0.0.00100   1. : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV: output units  eV / ryd  / cm-1
 6: SWITCH
 2: NUMBER OF COLUMNS
   0.1  0.1  0.3  : BROADENING (FOR DRUDE MODEL - switch 6,7 -
ONLY)


3)case.inkram
 0.1Gamma: broadening of interband spectrum
  0.0energy shift (scissors operator)
  0  add intraband contributions? yes/no: 1/0
 0.0   plasma frequencies  (from joint, opt 6)
  0.20   Gammas for Drude terms

But, in the outputjoin files and epsilon files I am getting Re(eps) 1 and 
Im(eps) zero, which shouldn't be:
==
 Plasma frequencies:

   w_p_xx[eV]

   0.
#  Energy  [eV]   Im(eps)xx  Re(eps)xx

 0.013606   0.00E+00   0.10E+01
 0.027211   0.00E+00   0.10E+01
 0.040817   0.00E+00   0.10E+01
 0.054423   0.00E+00   0.10E+01
 0.068028   0.00E+00   0.10E+01
 0.081634   0.00E+00   0.10E+01
 0.095240   0.00E+00   0.10E+01
 0.108846   0.00E+00   0.10E+01
 0.122451   0.00E+00   0.10E+01
 0.136057   0.00E+00   0.10E+01
 0.149663   0.00E+00   0.10E+01


I tried  both swith 4 and 6 in injoint files leading to same result.
Could anyone please tell me where am I doing mistake?

Best Regards
Kamal Choudhary
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[Wien] Optical Properties

[alpa dashora]

1. In case.inop:

in first line, give some kpoints like, 400 or more

use first line as :
400 1

2. in case.injoint:
in first line, give band index of valence band maximum
as

1   1504500 (give the correct No.)

rgds,


On Fri, Mar 8, 2013 at 10:01 AM, Choudhary,Kamal spicykamal at ufl.edu wrote:

  Hi

  I am trying to reproduce the optical properties of ytrium alumunium
 garnet as published in Xu, Y.N., Chen, Y., et al., Phys. Rev. B 65,
 235105 (2002) with WIEN2k. After doing a gamma point calculation for 160
 atoms, I got nice density of states, but my optical properties doesn't seem
 to be good. I used the following input files:
 1) case.inop
  1 1 number of k-points, first k-point
 -5.0 2.0 energy window for matrix elements
 1 number of cases (see choices)
 1 Re xx
 OFF write unsymmetrized matrix elements to file?

  2) case.injoint
   1  1504 1504  : LOWER,UPPER and (optional) UPPER-VAL
 BANDINDEX
0.0.00100   1. : EMIN DE EMAX FOR ENERGYGRID IN ryd
 eV: output units  eV / ryd  / cm-1
  6: SWITCH
  2: NUMBER OF COLUMNS
0.1  0.1  0.3  : BROADENING (FOR DRUDE MODEL - switch 6,7 -
 ONLY)


   3)case.inkram
   0.1Gamma: broadening of interband spectrum
   0.0energy shift (scissors operator)
   0  add intraband contributions? yes/no: 1/0
  0.0   plasma frequencies  (from joint, opt 6)
   0.20   Gammas for Drude terms

  But, in the outputjoin files and epsilon files I am getting Re(eps) 1
 and Im(eps) zero, which shouldn't be:
 ==
   Plasma frequencies:

 w_p_xx[eV]

 0.
 #  Energy  [eV]   Im(eps)xx  Re(eps)xx

   0.013606   0.00E+00   0.10E+01
  0.027211   0.00E+00   0.10E+01
  0.040817   0.00E+00   0.10E+01
  0.054423   0.00E+00   0.10E+01
  0.068028   0.00E+00   0.10E+01
  0.081634   0.00E+00   0.10E+01
  0.095240   0.00E+00   0.10E+01
  0.108846   0.00E+00   0.10E+01
  0.122451   0.00E+00   0.10E+01
  0.136057   0.00E+00   0.10E+01
  0.149663   0.00E+00   0.10E+01
  

  I tried  both swith 4 and 6 in injoint files leading to same result.
  Could anyone please tell me where am I doing mistake?

  Best Regards
  Kamal Choudhary

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[Wien] Optical Properties

[Peter Blaha]

a) Do  ot change the defaults in the inop and injoint files for k-points and 
band indices.
They are by default ok, and it is only used for special analysis.

b) You cannot get optic with just 1 k-point. joint uses the tetrahedron method 
and in this case
all vertices have identical energies, so you only get a series of 
delta-functions, but they will
not fall on your energy-grid and thus you get only zeros.

Even for a large cell you need an extended k-mesh for optics (non-scf)

Am 08.03.2013 05:31, schrieb Choudhary,Kamal:
 Hi

 I am trying to reproduce the optical properties of ytrium alumunium garnet as 
 published in Xu, Y.N., Chen, Y., et al., Phys. Rev. B 65, 235105 (2002) with 
 WIEN2k. After
 doing a gamma point calculation for 160 atoms, I got nice density of states, 
 but my optical properties doesn't seem to be good. I used the following input 
 files:
 1) case.inop
 1 1 number of k-points, first k-point
 -5.0 2.0 energy window for matrix elements
 1 number of cases (see choices)
 1 Re xx
 OFF write unsymmetrized matrix elements to file?

 2) case.injoint
   1  1504 1504  : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX
 0.0.00100   1. : EMIN DE EMAX FOR ENERGYGRID IN ryd
 eV: output units  eV / ryd  / cm-1
   6: SWITCH
   2: NUMBER OF COLUMNS
 0.1  0.1  0.3  : BROADENING (FOR DRUDE MODEL - switch 6,7 -
 ONLY)


 3)case.inkram
   0.1Gamma: broadening of interband spectrum
0.0energy shift (scissors operator)
0  add intraband contributions? yes/no: 1/0
   0.0   plasma frequencies  (from joint, opt 6)
0.20   Gammas for Drude terms

 But, in the outputjoin files and epsilon files I am getting Re(eps) 1 and 
 Im(eps) zero, which shouldn't be:
 ==
   Plasma frequencies:

 w_p_xx[eV]

 0.
 #  Energy  [eV]   Im(eps)xx  Re(eps)xx

   0.013606   0.00E+00   0.10E+01
   0.027211   0.00E+00   0.10E+01
   0.040817   0.00E+00   0.10E+01
   0.054423   0.00E+00   0.10E+01
   0.068028   0.00E+00   0.10E+01
   0.081634   0.00E+00   0.10E+01
   0.095240   0.00E+00   0.10E+01
   0.108846   0.00E+00   0.10E+01
   0.122451   0.00E+00   0.10E+01
   0.136057   0.00E+00   0.10E+01
   0.149663   0.00E+00   0.10E+01
 

 I tried  both swith 4 and 6 in injoint files leading to same result.
 Could anyone please tell me where am I doing mistake?

 Best Regards
 Kamal Choudhary


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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] Optical Properties

[Choudhary,Kamal]

Thanks Dr. Blaha for the suggestions . I ll try with more k-points

From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tuwien.ac.at] on behalf of Peter Blaha 
[pbl...@theochem.tuwien.ac.at]
Sent: Friday, March 08, 2013 1:41 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Optical Properties

a) Do  ot change the defaults in the inop and injoint files for k-points and 
band indices.
They are by default ok, and it is only used for special analysis.

b) You cannot get optic with just 1 k-point. joint uses the tetrahedron method 
and in this case
all vertices have identical energies, so you only get a series of 
delta-functions, but they will
not fall on your energy-grid and thus you get only zeros.

Even for a large cell you need an extended k-mesh for optics (non-scf)

Am 08.03.2013 05:31, schrieb Choudhary,Kamal:
 Hi

 I am trying to reproduce the optical properties of ytrium alumunium garnet as 
 published in Xu, Y.N., Chen, Y., et al., Phys. Rev. B 65, 235105 (2002) with 
 WIEN2k. After
 doing a gamma point calculation for 160 atoms, I got nice density of states, 
 but my optical properties doesn't seem to be good. I used the following input 
 files:
 1) case.inop
 1 1 number of k-points, first k-point
 -5.0 2.0 energy window for matrix elements
 1 number of cases (see choices)
 1 Re xx
 OFF write unsymmetrized matrix elements to file?

 2) case.injoint
   1  1504 1504  : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX
 0.0.00100   1. : EMIN DE EMAX FOR ENERGYGRID IN ryd
 eV: output units  eV / ryd  / cm-1
   6: SWITCH
   2: NUMBER OF COLUMNS
 0.1  0.1  0.3  : BROADENING (FOR DRUDE MODEL - switch 6,7 -
 ONLY)


 3)case.inkram
   0.1Gamma: broadening of interband spectrum
0.0energy shift (scissors operator)
0  add intraband contributions? yes/no: 1/0
   0.0   plasma frequencies  (from joint, opt 6)
0.20   Gammas for Drude terms

 But, in the outputjoin files and epsilon files I am getting Re(eps) 1 and 
 Im(eps) zero, which shouldn't be:
 ==
   Plasma frequencies:

 w_p_xx[eV]

 0.
 #  Energy  [eV]   Im(eps)xx  Re(eps)xx

   0.013606   0.00E+00   0.10E+01
   0.027211   0.00E+00   0.10E+01
   0.040817   0.00E+00   0.10E+01
   0.054423   0.00E+00   0.10E+01
   0.068028   0.00E+00   0.10E+01
   0.081634   0.00E+00   0.10E+01
   0.095240   0.00E+00   0.10E+01
   0.108846   0.00E+00   0.10E+01
   0.122451   0.00E+00   0.10E+01
   0.136057   0.00E+00   0.10E+01
   0.149663   0.00E+00   0.10E+01
 

 I tried  both swith 4 and 6 in injoint files leading to same result.
 Could anyone please tell me where am I doing mistake?

 Best Regards
 Kamal Choudhary


 ___
 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
-
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[Wien] optical properties

[shameem banu]

Thank you Prof.Blaha.





From: Peter Blaha pbl...@theochem.tuwien.ac.at
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Tue, 21 June, 2011 6:24:27 PM
Subject: Re: [Wien] optical properties

Hard to say anything.
Your description looks perfectly ok and if in these steps no error occurred, it 
should be ok.

Check the details of the error in lapw2, maybe this helps further.

Am 21.06.2011 13:52, schrieb SHAMEEM BANU:
 Dear WIEN2k users,

 I am using WIEN2k version 8. I am going to update to version 11.1.

 Using version 8, I have come across several research publications. So I tried 
to calculate the optical propertiesof GaAs for which I used the structure file 
given by this version.
 After fixing RMT, I did init_lapw and run_lapw . After running these two I 
saved the files and then I did initso_lapw. ( *no inversion symmetry was 
noted*)The two files case.inso
 and case.in1were created. *Case.in1 was empty* and case.inso was not empty.
 I edited case.inso and I performed run_lapw -so. This stopped with error.

 The error given is:

 *L2main -QTL-B error
 *

 My inputs for *case.inso* are given below.

 WFFIL
 4 0 0
 -10. 1.5
 0 0 1
 0
 0

 I am a beginner in using WIEN2k and so It will be very useful to me if anyone 
helps me in overcoming this problem in running OPTIC.

 Thanking you in advance.

 Banu

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--
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Phone: +43-1-58801-15671? ? ? ? ? ? FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at? ? WWW: http://info.tuwien.ac.at/theochem/
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[Wien] optical properties

[SHAMEEM BANU]

Dear WIEN2k users,I am using WIEN2k version 8. I am going to update to version 
11.1.Usingnbsp; version 8, I have come across several research publications. 
So I tried to calculate the optical propertiesof GaAs for which I used the 
structure file given by this version. After fixing RMT, Inbsp;did 
init_lapwnbsp; and run_lapw . After running these two I saved the files and 
then I did initso_lapw. ( no inversion symmetrynbsp; was noted)The two 
filesnbsp;case.inso and case.in1were created. Case.in1 was empty and case.inso 
was not empty.I edited case.inso and I performed run_lapw -so.nbsp;This 
stopped with error.The error given is:L2main -QTL-B errornbsp;My inputs for 
case.inso are given below.WFFIL4nbsp; 0nbsp; 
0-10.nbsp;nbsp;nbsp;nbsp; 1.5nbsp;nbsp;nbsp;nbsp;nbsp; 0nbsp; 
0nbsp; 100I am a beginner in using WIEN2k and so It will be very useful to me 
if anyone helps me in overcoming this problem in 
runningnbsp;OPTIC.nbsp;Thanking you in advance.Banu
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[Wien] optical properties

[Peter Blaha]

Hard to say anything.
Your description looks perfectly ok and if in these steps no error occurred, it 
should be ok.

Check the details of the error in lapw2, maybe this helps further.

Am 21.06.2011 13:52, schrieb SHAMEEM BANU:
 Dear WIEN2k users,

 I am using WIEN2k version 8. I am going to update to version 11.1.

 Using version 8, I have come across several research publications. So I tried 
 to calculate the optical propertiesof GaAs for which I used the structure 
 file given by this version.
 After fixing RMT, I did init_lapw and run_lapw . After running these two I 
 saved the files and then I did initso_lapw. ( *no inversion symmetry was 
 noted*)The two files case.inso
 and case.in1were created. *Case.in1 was empty* and case.inso was not empty.
 I edited case.inso and I performed run_lapw -so. This stopped with error.

 The error given is:

 *L2main -QTL-B error
 *

 My inputs for *case.inso* are given below.

 WFFIL
 4 0 0
 -10. 1.5
 0 0 1
 0
 0

 I am a beginner in using WIEN2k and so It will be very useful to me if anyone 
 helps me in overcoming this problem in running OPTIC.

 Thanking you in advance.

 Banu

 http://sigads.rediff.com/RealMedia/ads/click_nx.ads/www.rediffmail.com/signatureline.htm
  at Middle?
 Treat yourself at a restaurant, spa, resort and much more with *Rediff Deal 
 ho jaye!
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 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] optical properties calculations?

[Jian-Xin Zhu]

Dear Peter, 

As a  followup ---

I did a comparison study on a case of non-spin-polarized spin-orbit coupling 
with my procedure and the tricks in the UG. 

With my procedure, 

x lapw1 -p
x lapwso -p
x lapw2 -c -so -p
x opticc -so -p
x joint 
x kram

The results (case.symmat, case.outputjoint, and case.sigmak) for which I do cp 
case.vsp case.vspdn are identical 
to those results for which I don't do cp case.vsp case.vspdn. 

I do find out the results (e.g., case.symmat) from my above procedure are 
indeed different from 
those with the tricks in the UG. (Interestingly, the plasma frequency are the 
same.)
This difference is nothing to do with whether I do cp case.vsp case.vspdn  
or not in my above procedure.  

It must be due to something else. 
But I have no clue where this difference arises. 

In any way, with this observation, I will follow the tricks to do 
the calculation for the cases of non-spin-polarized but with spin-orbit 
coupling.
In the tricks, I will omit the step 
cp case.weight case.weightdn 
since I don't see case.weightdn will be used for 
x opticc -so -up
x joint -up
x kram -up

Is it ok?

Thank you very much.

Jianxin

 



 
On Oct 17, 2010, at 11:55 PM, Peter Blaha wrote:

 
 For the cases of non-spinpolarized spin-orbit coupling, I can also take the 
 following procedure to do the calculations ---
 
 First change TOT to FERMI  and also use TETRA with a value of 101.0 in 
 case.in2c
 
   (run_lapw) options: -so -s lapw1 -e lcore -p
 Thu Oct 14 21:44:00 MDT 2010  (x) lapw1 -p
 Thu Oct 14 21:46:18 MDT 2010  (x) lapwso -p
 Thu Oct 14 21:49:23 MDT 2010  (x) lapw2 -c -so -p
 Thu Oct 14 21:49:28 MDT 2010  (x) lcore
 Thu Oct 14 21:58:23 MDT 2010  (x) opticc -so -p
 Thu Oct 14 22:05:58 MDT 2010  (x) joint
 Thu Oct 14 22:30:37 MDT 2010  (x) kram
 
 Is there anything wrong with my procedure?
 
 Yes. You have to follow the advice in the UG.
 
 Can I understand the purpose of the tricks mentioned in UG is to   mimick 
 a spin polarized calculation ?
 
 BTW, I did not use p-1/2 relaticvistic LOs in LAPWSO as warned in the UG.
 
 Does the current version of OPTICS now support  p-1/2 relativistic LOs?
 
 No.
 
 
 
 That's great. Will the following procedure do the job when a spin-polarized 
 spin-coupling LDA+U case is considered?
 
 
 First change TOT to FERMI  and also use TETRA with a value of 101.0 in 
 case.in2c
 
 runsp_lapw -so -orb -s lapw1 -e lcore
 x opticc -so -up
 x joint -up
 x kram -up
 
 Please note I only add the -orb option in the line
 runsp_lapw -so -orb -s lapw1 -e lcore
 
 
 Ok.
 
 For the forced non-spin polarized spin-orbit coupling LDA+U case, I
 would simply replace the runsp_lapw by runsp_c_lapw. Does it make sense?
 
 Yes.
 -- 
 
  P.Blaha
 --
 Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
 Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
 Email: blaha at theochem.tuwien.ac.atWWW: 
 http://info.tuwien.ac.at/theochem/
 --
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
###
Jian-Xin Zhu, Ph.D
Theoretical Division, MS B262
Los Alamos National Laboratory
Los Alamos, New Mexico 87545
Phone: (505) 667 2363
Fax: (505) 665 4063
Email (main): jxzhu at lanl.gov
Email (backup): physjxzhu at gmail.com
URL: http://theory.lanl.gov
###

[Wien] optical properties calculations?

[Jian-Xin Zhu]

Dear Peter, 

Thanks for the clarification. 
I put in some further comments below.  

On Oct 17, 2010, at 11:55 PM, Peter Blaha wrote:

 
 For the cases of non-spinpolarized spin-orbit coupling, I can also take the 
 following procedure to do the calculations ---
 
 First change TOT to FERMI  and also use TETRA with a value of 101.0 in 
 case.in2c
 
   (run_lapw) options: -so -s lapw1 -e lcore -p
 Thu Oct 14 21:44:00 MDT 2010  (x) lapw1 -p
 Thu Oct 14 21:46:18 MDT 2010  (x) lapwso -p
 Thu Oct 14 21:49:23 MDT 2010  (x) lapw2 -c -so -p
 Thu Oct 14 21:49:28 MDT 2010  (x) lcore
 Thu Oct 14 21:58:23 MDT 2010  (x) opticc -so -p
 Thu Oct 14 22:05:58 MDT 2010  (x) joint
 Thu Oct 14 22:30:37 MDT 2010  (x) kram
 
 Is there anything wrong with my procedure?
 
 Yes. You have to follow the advice in the UG.
 


For this, it is not obvious to me at first glance. 
I then look into the definition files for optic, joint, kram in my procedure, 

for optic, the definition file optic.def contains

...
10,'/home/jxzhu/scratch/test.vectorso'   ,  'OLD',  'UNFORMATTED',  0
11,'/home/jxzhu/scratch/test.vectorsodn'  ,   'UNKNOWN'  , 'UNFORMATTED' ,0
18,'test.vsp'  ,  'OLD','FORMATTED',  0
19,'test.vspdn' ,'UNKNOWN' , 'FORMATTED',  0
...


If I use the tricks provided in UG, the definition file was named 
upoptic.def, which contains 

...
10,'/home/jxzhu/scratch/test.vectorsoup'   ,  'OLD',  'UNFORMATTED',  0
11,'/home/jxzhu/scratch/test.vectorsodn'  ,   'UNKNOWN'  , 'UNFORMATTED' ,0
18,'test.vspup'  ,  'OLD','FORMATTED',  0
19,'test.vspdn' ,'UNKNOWN' , 'FORMATTED',  0
...

Since in the steps of tricks, we do 

cp case.vsp case.vspup
cp case.vsp case.vspdn
cp case.vectorso case.vectorsoup

It means case.vectorso is identical to case.vectorsoup, 
and case.vsp is identical to case.vspup.




Similarly, for joint, the definition file from my procedure is joint.def. It 
contains

...
 4,'test.weight' ,  'OLD','FORMATTED',  0
...

while, for joint, the definition file from the tricks used in UD is 
upjoint.def and it contains 

...
 4,'test.weightup' ,  'OLD','FORMATTED',  0
...

But in the steps of tricks, we do 

cp case.weight case.weightup 

Again it means case.weight is identical to case.weightup. 


I then check from my procedure that the file case.vectorso and case.vectorsodn 
are not-empty 
and their file size is the same. These two files are in the scratch folder.

However, when I check the files case.vsp and case.vspdn, the file case.vspdn 
does  exist in the working directory but with empty content. 
Is this the reason that my procedure will cause the problem? 

If so, I can simply add one additional step
cp case.vsp case.vspdn
in my procedure to solve the problem? 

Thanks for the help. 

Jianxin

P.S.: I am beginning to compare the results from these two procedures to see 
the tricky things 
more  closely. 








 Can I understand the purpose of the tricks mentioned in UG is to   mimick 
 a spin polarized calculation ?
 
 BTW, I did not use p-1/2 relaticvistic LOs in LAPWSO as warned in the UG.
 
 Does the current version of OPTICS now support  p-1/2 relativistic LOs?
 
 No.
 
 
 
 That's great. Will the following procedure do the job when a spin-polarized 
 spin-coupling LDA+U case is considered?
 
 
 First change TOT to FERMI  and also use TETRA with a value of 101.0 in 
 case.in2c
 
 runsp_lapw -so -orb -s lapw1 -e lcore
 x opticc -so -up
 x joint -up
 x kram -up
 
 Please note I only add the -orb option in the line
 runsp_lapw -so -orb -s lapw1 -e lcore
 
 
 Ok.
 
 For the forced non-spin polarized spin-orbit coupling LDA+U case, I
 would simply replace the runsp_lapw by runsp_c_lapw. Does it make sense?
 
 Yes.
 -- 
 
  P.Blaha
 --
 Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
 Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
 Email: blaha at theochem.tuwien.ac.atWWW: 
 http://info.tuwien.ac.at/theochem/
 --
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
###
Jian-Xin Zhu, Ph.D
Theoretical Division, MS B262
Los Alamos National Laboratory
Los Alamos, New Mexico 87545
Phone: (505) 667 2363
Fax: (505) 665 4063
Email (main): jxzhu at lanl.gov
Email (backup): physjxzhu at gmail.com
URL: http://theory.lanl.gov
###

[Wien] optical properties calculations?

[Jian-Xin Zhu]

Dear Peter,

Thank you very much for the clarification. I have some comments below
and your further inputs are greatly appreciated.

On Oct 14, 2010, at 11:44 PM, Peter Blaha wrote:

 In the UG, page 147, I notice the following for the optical properties
 calculations 
 
 In cases of non-spinpolarized calculations WITHOUT inversion symmetry
 AND spin-orbit coupling,
 one must do some tricks and ?mimick? a spinpolarized calculation:
 
 Sorry for the bad English. It should read:
 In cases of non-spinpolarized spin-orbit calculations WITHOUT inversion 
 symmetry 
 
 As I understand, the first sentence is saying that the case is non-spin
 polarized but has no Inversion symmetry and no spin-orbit coupling.
 

For the cases of non-spinpolarized spin-orbit coupling, I can also take the 
following procedure to do the calculations ---

First change TOT to FERMI  and also use TETRA with a value of 101.0 in case.in2c

   (run_lapw) options: -so -s lapw1 -e lcore -p
Thu Oct 14 21:44:00 MDT 2010 (x) lapw1 -p
Thu Oct 14 21:46:18 MDT 2010 (x) lapwso -p
Thu Oct 14 21:49:23 MDT 2010 (x) lapw2 -c -so -p
Thu Oct 14 21:49:28 MDT 2010 (x) lcore
Thu Oct 14 21:58:23 MDT 2010 (x) opticc -so -p
Thu Oct 14 22:05:58 MDT 2010 (x) joint
Thu Oct 14 22:30:37 MDT 2010 (x) kram

Is there anything wrong with my procedure?

Can I understand the purpose of the tricks mentioned in UG is to   mimick a 
spin polarized calculation ?

BTW, I did not use p-1/2 relaticvistic LOs in LAPWSO as warned in the UG. 

Does the current version of OPTICS now support  p-1/2 relativistic LOs?


 2/ Another question:
 
 Does the current OPTICS support the LDA+U?
 
 Yes.

That's great. Will the following procedure do the job when a spin-polarized 
spin-coupling LDA+U case is considered? 

 
First change TOT to FERMI  and also use TETRA with a value of 101.0 in case.in2c

runsp_lapw -so -orb -s lapw1 -e lcore
x opticc -so -up
x joint -up
x kram -up 

Please note I only add the -orb option in the line 
runsp_lapw -so -orb -s lapw1 -e lcore

not in the other lines. 

For the forced non-spin polarized spin-orbit coupling LDA+U case, I 
would simply replace the runsp_lapw by runsp_c_lapw. Does it make sense?


Thank you very much for the instruction. 

Jianxin



 -- 
 Peter Blaha
 Inst.Materialchemie, TU Wien
 Getreidemarkt 9
 A-1060 Vienna
 Austria
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
###
Jian-Xin Zhu, Ph.D
Theoretical Division, MS B262
Los Alamos National Laboratory
Los Alamos, New Mexico 87545
Phone: (505) 667 2363
Fax: (505) 665 4063
Email (main): jxzhu at lanl.gov
Email (backup): physjxzhu at gmail.com
URL: http://theory.lanl.gov
###

[Wien] optical properties calculations?

[Jian-Xin Zhu]

Dear Peter and Respectful Wien Users,

1/
In the UG, page 147, I notice the following for the optical properties  
calculations 

In cases of non-spinpolarized calculations WITHOUT inversion symmetry  
AND spin-orbit coupling,
one must do some tricks and ?mimick? a spinpolarized calculation:
I cp case.vsp case.vspupLine 1
I cp case.vsp case.vspdnLine 2
I cp case.vectorso case.vectorsoup Line 3
I x lapw2 -fermi -so -c  Line 4
I cp case.weight case.weightup  Line 5
I cp case.weight case.weightdn  Line 6
I x optic -so -up
Line 7
I x joint -up  
Line 8

As I understand, the first sentence is saying that the case is non- 
spin polarized but has no Inversion symmetry and no spin-orbit  
coupling.
Then in this case, how can the file case.vectorso (3rd line of the  
above tricks) is created now that the spin-orbit coupling does not  
exist?
However, from the lines 4 and 7, the -so switch is included, I  
suspect the case has the spin-orbit coupling.

On the other hand, I also read the following paragraph

In order to get the correct matrix elements, the files  
case.vectorso[up|dn] have to be used.
For that purpose the following procedure is recommended:
I run SCF cycle: run[sp] lapw -so
I generate a fine k-mesh for the optics part: x kgen [-so (if  
case.ksym has been
created by symmetso) ]
I change TOT to FERMI in case.in2c
I execute run[sp] lapw -so -s lapw1 -e lcore with this fine k-mesh
I run optic: x opticc -so [-up]
I run joint: x joint [-up]
I run kram: x kram [-up]

It seems the immediately above procedure should also be applicable to  
the non-spin polarized case but with spin-orbit coupling.

I am confused here and very much appreciate a clarification.

2/ Another question:

Does the current OPTICS support the LDA+U?


Thanks,

Jianxin



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[Wien] optical properties of Graphite

[Mohamad Monazam]

Dear wien2k users,

I am calculating optical properties of graphite and it seems that for small 
number of kpoints up to 1000 results are resealable. but for higher number of 
kpoints plasma frequency decreases and the intraband contribution vanishes out. 
I used tetra smearing with 101.00 , seems to me that graphite is conductor. Any 
hint appreciated.

Sincerely 
Mohammad



  
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[Wien] Optical Properties

[Haleh Safdari]

Dear Wien2k Users and Dr. Rahnama,
First of all thank you very much for your very kind reply to my previous post. 
You have stated that what we read at ?0 eV? for the real part of epsilon in 
case.epsilon is the dielectric constant of our material. Do you mean by this ?0 
eV? the Fermi energy of our system or the ?Emin? entered in line 2 of the file 
case.injoint?
I performed the optic calculations for MgO (space group #225 Fm-3m) using 
WIEN2k 07.3 (Release 13/8/2007) with the input files given below. I obtained 
about 2.45 for the real part of the epsilon which is four times smaller than 
the experimentally measured static dielectric constant of 9.8. Is the value 
2.45 the dielectric constant per formula unit and for reaching to the 
experimental value I need to multiply it by the number of formula units 
residing inside a unit cell of MgO (4 * 2.45 = 9.8)? ?
I?d be very grateful to you for your help.
Haleh Safdari

?
?
MgO.inop
9 1?? number of k-points, first k-point 
-5.0 2.2? Emin, Emax for matrix elements
1 number of choices (columns in *outmat) - 0: MME into case.mme
1 Re xx

OFF?? ON/OFF?? writes MME to unit 4
MgO.injoint
1?  ? : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX
0.??? 0.00100?? 1. : EMIN DE EMAX FOR ENERGYGRID IN ryd 
ryd??? : output units? eV / ryd? / cm-1
4? : SWITCH? 
1? : NUMBER OF COLUMNS

0.1? 0.1? 0.3?? ???: BROADENING (FOR DRUDE MODEL - switch 6,7 - ONLY)
?
MgO.inkram
? 0.1??? Gamma: broadening of interband spectrum
? 0.0??? energy shift (scissors operator)
? 0? add intraband contributions? yes/no: 1/0
? 12.6?? plasma frequencies? (from joint, opt 6)

? 0.20?? Gammas for Drude terms
?
?
?


--- On Tue, 4/5/10, hossien rahnama h_rahnamay at yahoo.com wrote:


From: hossien rahnama h_rahna...@yahoo.com
Subject: Re: [Wien] Optical Properties
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Date: Tuesday, 4 May, 2010, 10:50 PM







Dear Ms.Safdari,
For calculation of static dielectric constant, you must be use from real curve 
of dielectric function in zero eV.
Best wishes,
Rahnama

Dr. H.A.Rahnamaye Aliabad
Department of physics,Tarbiat Moallem university of Sabzevar,
Sabzevar,Iran

--- On Tue, 5/4/10, Haleh Safdari hsafdari at yahoo.com wrote:


From: Haleh Safdari hsafd...@yahoo.com
Subject: [Wien] Optical Properties
To: wien at zeus.theochem.tuwien.ac.at
Date: Tuesday, May 4, 2010, 11:31 PM







Dear Wien2k Users, 
?Is what we read in file case.epsilon from the optic (KRAM) calculations 
the usual static dielectric constant (relative electric permittivity) of our 
material? 
? 
Thanks a lot. 
Haleh Safdari


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[Wien] Optical Properties

[Haleh Safdari]

Dear Wien2k Users,
?Is what we read in file case.epsilon from the optic (KRAM) calculations
the usual static dielectric constant (relative electric permittivity) of our 
material? 
?
Thanks a lot.
Haleh Safdari

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[Wien] Optical Properties

[hossien rahnama]

Dear Ms.Safdari,
For calculation of static dielectric constant, you must be use from real curve 
of dielectric function in zero eV.
Best wishes,
Rahnama

Dr. H.A.Rahnamaye Aliabad
Department of physics,Tarbiat Moallem university of Sabzevar,
Sabzevar,Iran

--- On Tue, 5/4/10, Haleh Safdari hsafdari at yahoo.com wrote:


From: Haleh Safdari hsafd...@yahoo.com
Subject: [Wien] Optical Properties
To: wien at zeus.theochem.tuwien.ac.at
Date: Tuesday, May 4, 2010, 11:31 PM







Dear Wien2k Users, 
?Is what we read in file case.epsilon from the optic (KRAM) calculations 
the usual static dielectric constant (relative electric permittivity) of our 
material? 
? 
Thanks a lot. 
Haleh Safdari

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[Wien] Optical properties

[Rocquefelte]

Dear Igor,

You should put the number of k-points related to the full-Brillouin zone 
(i.e. 1 in your case).

Regards

Xavier

Igor Djerdj a ?crit :
 Dear all,
 I am calculating optical properties, and in order to do this I ran scf 
 as well as lapw1 and lapw2-fermi with N(k)=1 or 841 points in 
 irreducibile wedge. In input file for optic inop I should write at the 
 very beginning the number of k points. Which number should I write 
 1, 841 or some third number independent from scf calculation?
 Many thanks,
 Igor
  
 

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