[Wien] Non-spin ploarized and spin polarized SOC for Gold

[Peter Blaha]

First question:

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 ??

Did you allow for symmetry break in the spin-polarized SO calculation ?

What are the results for spin-polarized and non-spinpolarized 
calculations without SO ??

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
>
>
>
> Sent from Outlook <http://aka.ms/weboutlook>
>
>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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