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

Dr. K. C. Bhamu kcbhamu85 at gmail.com
Fri May 5 14:38:30 CEST 2017


I think this fix is for all non-spinpolarized SO calculation and we can
adopt these fixes.

Is it?

Regards
Bhamu



On Fri, May 5, 2017 at 5:58 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> 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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>> --
>> ------------------------------------------------------------
>> --------------
>> 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
>> WWW:
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>> -------------------------------------------------
>>
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>> WIEN2k
>> <http://www.imc.tuwien.ac.at/tc_blaha-----------------------
>> -------------------------------------------------->
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> --
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> 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
> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
> --------------------------------------------------------------------------
>
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