Dear sapna
scalar relativictic means do relativitistic correction on the inner core part,
I believe this should be used for elements heavier than Ar. NLCC means a
correction on the charge density error induced by treating valence and core
electrons in different way. Semicore means including more core electrons as
valence electrons, it may be important for heavier elements. More detail can be
found in the pseudopotential generating note released with QE.
Sincerely
Pang Rui
------------------
庞瑞(PANG Rui)
South University of Science and Technology of China/Department of Physics
No.1088,Xueyuan Road, Shenzhen,Guangdong
------------------ Original ------------------
From: "sapna bondwal"<sapna.9305bond...@gmail.com>;
Date: Wed, Aug 5, 2015 09:11 PM
To: "pw_forum"<pw_forum@pwscf.org>;
Subject: [Pw_forum] Choice of Pseudopotential
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 BondwalResearch Scholar
Theoretical Chemistry Lab
IIT ROORKEE
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