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 >
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