[Wien] Non-spin ploarized and spin polarized SOC for Gold
Peter Blaha
pblaha at theochem.tuwien.ac.at
Fri May 5 14:28:28 CEST 2017
I have fixed the normalization problems for a non-spinpolarized SO
calculation of the optical properties.
(It was just a factor of 2 in case.joint and a factor of sqrt(2) in the
plasma frequency).
The modified files
opmain.f (SRC_optic) and
readop.f, read_diag.f, joint.f (SRC_joint) are attached.
Regards
On 05/04/2017 08:14 AM, Osama Yassin wrote:
> 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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>>
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--
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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