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]<mailto:[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]<mailto:[email protected]> <[email protected]<mailto:[email protected]>> on behalf of Mortaza Aghtar <[email protected]<mailto:[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]<mailto:[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]<mailto:[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]<mailto:[email protected]> <[email protected]<mailto:[email protected]>> on behalf of Mortaza Aghtar <[email protected]<mailto:[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<tel:+49%20731%205022905> Group Page: http://qubit-ulm.com/ _______________________________________________ Pw_forum mailing list [email protected]<mailto:[email protected]> http://pwscf.org/mailman/listinfo/pw_forum -- All the best, Meisam _______________________________________________ Pw_forum mailing list [email protected]<mailto:[email protected]> http://pwscf.org/mailman/listinfo/pw_forum -- All the best, Meisam
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