Hi all, I want to run an EPW calculation with spin orbit coupling but my structure is a large one, about 40 atoms in the unit cell. The vc-relax calculation with SOC turned on is very expensive on a 12x12x12 grid, can I relax the structure without SOC, then use the structure with SOC turned on for my EPW calculation?
Abiodun Odusanya Graduate Assistant of Mechanical Engineering North Carolina A & T State University 1601 East Market Street Greensboro, NC 27411
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
