Dear Prof Blaha
Guten Morgen
Thank you for your reply. Before I answer your questions I have just
went back to Wien2k 14.2 and run non-spin polarized OPTIC+SOC. It gave
me what I expect. I followed the same procedure as I did with Wien2k 16.1.
Now I have doubt about how Wien2k 16.1 deals with non-spin polarized
"optic"+soc calculation. It may be related to how joint behaves or
something else!!.
May you please test what I said.
Below I answer your questions*:*
------------------------------------------------------------------------
I'd expect that a spin-polarized Au calculation converges to a zero
moment solution, which should be identical to the non-spinpolarized one.
Do the spin-polarized+so and non-spinpolarized+so calculations give the
same DOS ??
My answer:
I did not do DOS calculations because my intention is to reproduce the
dielectric function of gold. I will check it.
Did you allow for symmetry break in the spin-polarized SO calculation ?.
Yes I did.
What are the results for spin-polarized and non-spinpolarized
calculations without SO ??.
Both work well and gave me the value of the plasma frequency within the
expected range for the case without soc.
Best regards,,
Am 03.05.2017 um 19:57 schrieb Osama Yassin:
Dear colleagues
With reference to my earlier post, which was concerned with the optical
properties of gold with spin-orbit coupling, I have a query that I hope
to find an answer for it.
To calculate the dielectric properties of Gold (Au) I used spin
polarized calculation and everything went fine. However, the non-spin
polarized calculation did not give the same results as that of the spin
polarized one. The later gives the expected values for the plasma
frequency ~ 8.7 eV.
My query what is wrong with the non-spin polarized Spin-orbit
calculations when following the steps:
1. Generate the struct file with lattice constant 4.1011A (optimized)
and space group No. 225 .
2- Set the Kmax to 9 and Gmax to 16.
3- Make dense k-mesh (31x31x31).
4- Initialize the spin orbit calculation and set Emax to 4.5 ry.
5- The inso is :
WFFIL
4 0 0 llmax,ipr,kpot
-10 1.5 Emin, Emax
0 0 1 h,k,l (direction of magnetization)
0 number of atoms with RLO
0 0 number of atoms without SO, atomnumbers
Then the scf converged successfully.
6- When executing the OPTIC the following steps are followed
99999 1 number of k-points, first k-point
-5.0 3.0 9999 Emin, Emax for matrix elements, NBvalMAX
1 number of choices (columns in *outmat): 2: hex or
tetrag. case
3 Re zz
OFF ON/OFF writes MME to unit 4
and
1 9999 9999 : LOWER,UPPER and (optional) UPPER-VAL
BANDINDEX
0.0000 0.00100 4.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV : output units eV / ryd / cm-1
6 : SWITCH
1 : NUMBER OF COLUMNS
0.02 0.1 0.3 : BROADENING (FOR DRUDE MODEL - switch
6,7 -
ONLY)
then the switch set to 4.
The results of the plasma frequency is 12.25 ev.
Look forward to hearing from you...
Yassin
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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