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 Group Page: http://qubit-ulm.com/
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