Dear Iurii, Thanks!
> In Quantum ESPRESSO the ground-state Hamiltonian contains the SOC potential (the routine PW/src/h_psi.f90). I will go though the file to see if I can print out the soc part of the Hamiltonian. Best regards, Mortaza On Mon, Jan 30, 2017 at 4:11 PM, Timrov Iurii <[email protected]> wrote: > Dear Mortaza, > > > > Is there any way to calculate the soc Hamiltonian? > > > In Quantum ESPRESSO the ground-state Hamiltonian contains the SOC > potential (the routine PW/src/h_psi.f90). Maybe this paper (and references > therein) could be of interest for you: A. Dal Corso and A. Mosca > Conte, Phys. Rev. B 71, 115106 (2005). Not sure whether this was your > question, though. > > > > Maybe with using the wannier code and calculating the MLWFs? > > > Unfortunately I do not know. Maybe the experts on this topic in this forum > can answer your question. > > > 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:* [email protected] <[email protected]> on behalf > of Mortaza Aghtar <[email protected]> > *Sent:* Monday, January 30, 2017 3:50 PM > > *To:* PWSCF Forum > *Subject:* Re: [Pw_forum] tddft and soc > > > 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 <[email protected]> > 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:* [email protected] <[email protected]> on >> behalf of Mortaza Aghtar <[email protected]> >> *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 <[email protected]> >> 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 <[email protected]> >>> 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:* [email protected] <[email protected]> on >>>> behalf of Mortaza Aghtar <[email protected]> >>>> *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 >>>> [email protected] >>>> http://pwscf.org/mailman/listinfo/pw_forum >>>> >>> >>> >>> >> >> >> -- >> All the best, >> Meisam >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > All the best, > Meisam > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- All the best, Meisam
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