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

[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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