[Wien] Non-spin polarized and spin polarized SOC for Gold
tran at theochem.tuwien.ac.at
tran at theochem.tuwien.ac.at
Thu May 4 15:32:49 CEST 2017
What is the error message when mBJ+soc crashes?
On Thursday 2017-05-04 15:30, Osama Yassin wrote:
>Date: Thu, 4 May 2017 15:30:01
>From: Osama Yassin <oayassin63 at outlook.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>Subject: Re: [Wien] Non-spin polarized and spin polarized SOC for Gold
>
>
>Thank you for your care.
>
>
>I shall remain waiting the corrections.
>
>
>Another query:
>
>
>I saw some posts in which colleagues say they could do mBJ+soc calculations e.g.
>
>http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12500.html
>
>
>When I tried mBJ+soc Lapw0/lapw1 crash on the 2nd iteration in ver 16.1 but continue on ver 14.2. Can you check this different
>behavoiur between ver 14.2 and ver 16.1.
>
>
>I know mBJ is meant for correcting the band gap of semiconductors (it is a potential and not an exchange functional) , but I was eager
>to test mBJ+soc.
>
>
>May you please have a look on this issue too.
>
>
>Osama
>
>Sent from Outlook
>
>
>________________________________________________________________________________________________________________________________________
>From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pblaha at theochem.tuwien.ac.at>
>Sent: Thursday, May 4, 2017 4:10 PM
>To: A Mailing list for WIEN2k users
>Subject: Re: [Wien] Non-spin ploarized and spin polarized SOC for Gold
>I can confirm the problem.
>
>It comes from our change of the weight files and there is a factor of
>two missing in joint, as joint "does not know" that it comes from a SO
>calculation.
>
>We will fix this and I let you know when it is ready.
>
>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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>
>--
>
> 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
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