Dear all, I am using version of QE 5.0.1. I am using Vanderbilt ultrasoft pseudopotential with pbe functional taken from PS library.A similar pseudopotential was being taken from GBRV site.While comparing the two Pseudopotential files having same type, method and functional, slight variation of which of the important values (in PP_INFO, PP_HEADER, PP_MESH, like total energy, Rcut, no of wavefunctions, no. of projectors etc) might cause significant variations in results.What does the terms scalar relativictic, NLCC and semicore correction imply?
Thank You -- Sapna Bondwal Research Scholar Theoretical Chemistry Lab IIT ROORKEE --
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