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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