Dear researchers For spin orbit coupling inclusion in bandstructure calculation, we need to use fully relativistic pseudopotentials as suggested here: http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/node10.html
I wand to study the electronic properties of MoS2/WS2 bilayer system with spin orbit coupling. However, I could not find any fully relativistic pseudopotential in the library: http://www.quantum-espresso.org/pseudo-search-results/?el_id=74&unp_id&fun_id&colum_k&origin_id So, for DFT calculation of MoS2/WS2 bilayers with spin orbit correction, what should be done? I have already done the calculation w/o spin orbit coupling. Thanks in advance. Sincerely yours Kanak EEE, BUET
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