[Pw_forum] tddft and soc

[Mortaza Aghtar]

Dear Iurii,

Thanks!!

> Such information cannot be obtained from turbo_eels.x.

Is there any way to calculate the soc Hamiltonian? Maybe with using the
wannier code and calculating the MLWFs?

Best reagrds,
Mortaza


On Mon, Jan 30, 2017 at 3:35 PM, Timrov Iurii <iurii.timrov at epfl.ch> wrote:

> Dear Mortaza,
>
>
> > As I see in the ouput of the example I don't see such information as the
> excited states and the contribution of SOC in each transition. Do you know
> whether it's possible to obtain this data?
>
>
> Such information cannot be obtained from turbo_eels.x.
>
>
> > Maybe I should plot the absorption band in cases of absent and present
> SOC and the difference would SOC contribution?
>
>
> Yes, this is what I wanted to recommend you to do.
>
>
> Regards,
>
> Iurii
>
>
> --
> Dr. Iurii Timrov
> Postdoctoral Researcher
> Swiss Federal Institute of Technology Lausanne (EPFL)
> Laboratory of Theory and Simulation of Materials (THEOS)
> CH-1015 Lausanne, Switzerland
>
>
> ------------------------------
> *From:* pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf
> of Mortaza Aghtar <meisam.a63 at gmail.com>
> *Sent:* Monday, January 30, 2017 3:29 PM
> *To:* PWSCF Forum
> *Subject:* Re: [Pw_forum] tddft and soc
>
>
> Maybe I should plot the absorption band in cases of absent and present SOC
> and the difference would SOC contribution?
>
> Best,
> Mortaza
>
> On Mon, Jan 30, 2017 at 3:23 PM, Mortaza Aghtar <meisam.a63 at gmail.com>
> wrote:
>
>>
>> Dear Iuri,
>>
>> thanks a lot for the response!
>> As I see in the ouput of the example I don't see such information as the
>> excited states and the contribution of SOC in each transition. Do you know
>> whether it's possible to obtain this data?
>>
>> Best reagrds,
>> Mortaza
>>
>>
>> On Mon, Jan 30, 2017 at 2:56 PM, Timrov Iurii <iurii.timrov at epfl.ch>
>> wrote:
>>
>>> Dear Mortaza,
>>>
>>>
>>> The codes turbo_lanczos.x and turbo_davidson.x (which are for the
>>> absorption spectroscopy) do not support the spin-orbit coupling (SOC). The
>>> code turbo_eels.x (which is for the electron energy loss spectroscopy) can
>>> be used including SOC (see the example EELS-Bi-NCPP-LDA-withSOC).
>>>
>>>
>>> HTH
>>>
>>>
>>> Regards,
>>>
>>> Iurii
>>>
>>>
>>> --
>>> Dr. Iurii Timrov
>>> Postdoctoral Researcher
>>> Swiss Federal Institute of Technology Lausanne (EPFL)
>>> Laboratory of Theory and Simulation of Materials (THEOS)
>>> CH-1015 Lausanne, Switzerland
>>>
>>> ------------------------------
>>> *From:* pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on
>>> behalf of Mortaza Aghtar <meisam.a63 at gmail.com>
>>> *Sent:* Monday, January 30, 2017 2:40 PM
>>> *To:* PWSCF Forum
>>> *Subject:* [Pw_forum] tddft and soc
>>>
>>>
>>> Dear all,
>>>
>>> Is it possible to do TD-DFT simulations in the presence of spin-orbit
>>> coupling?
>>> If yes, how is it done? Is it a regular scf SOC calculation and using
>>> turbo_lanczos.x consequently?
>>>
>>> Best regards,
>>> Mortaza
>>>
>>> --
>>> Dr. Mortaza Aghtar
>>> Postdoctoral research fellow
>>>
>>> Ulm Universität
>>> Institut für Theoretiche Physik
>>> Albert-Einstein-Allee 11
>>> 89081 Ulm
>>>
>>> Office: 405/O25
>>> Telephone: (+49) 731-50-22905 <+49%20731%205022905>
>>> Group Page: http://qubit-ulm.com/
>>>
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>
>
> --
> All the best,
> Meisam
>
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-- 
All the best,
Meisam
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