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
