[Pw_forum] Choice of Pseudopotential

[sapna bondwal]

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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