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 0.000001 -ec 0.0000001 -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 9999 9999 : LOWER,UPPER and (optional) UPPER-VAL
BANDINDEX
0.0000 0.00100 1.0000 : 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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