Thank you for your response. Abiodun Odusanya
Graduate Assistant of Mechanical Engineering North Carolina A & T State University 1601 East Market Street Greensboro, NC 27411 On Sat, Mar 30, 2024, 11:51 PM Omar Ashour via users < users@lists.quantum-espresso.org> wrote: > For many systems, it can be reasonable to perform a relaxation without SOC > then use the resultant structure in subsequent calculations with SOC turned > on. > > The easiest way to check is to do the relaxation without SOC, then do an > SCF calculation with SOC and check the pressures/forces against the NSOC > case. If SOC only leads to small changes, within some problem-dependent > convergence criteria, then this is a reasonable route. > > I don't have experience with EPW specifically, but phonon calculations in > general tend to require tighter convergence of the forces and pressure than > standard electronic calculations. > > Omar A. Ashour > UC Berkeley > > > On Mar 30, 2024, at 7:54 PM, Abiodun Odusanya < > aaodusa...@aggies.ncat.edu> wrote: > > > > > > 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 users@lists.quantum-espresso.org > > https://lists.quantum-espresso.org/mailman/listinfo/users > _______________________________________________ > 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 users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ 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 users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
