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
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