[Pw_forum] Choice of Pseudopotential

[庞瑞(PANG Rui)]

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
 




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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.9305bondwal at gmail.com>;
Date:  Wed, Aug 5, 2015 09:11 PM
To:  "pw_forum"<pw_forum at 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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