[Pw_forum] about nonlinear core-correction for pseudopotentials

sun jason jasonsun98 at hotmail.com
Wed Jun 28 17:34:07 CEST 2006


Dear all,

1) on the pwscf website, why all the ultrasoft pseudopotentials with GGA 
for boron are all include nonlinear core-correction, while this correction 
is not considered for carbon and nitrogen ? Is that means this correction 
is very important for boron but not for carbon and nitrogen ?

2) Is there any relation between PBE exchange-correlation ? I find the LDA 
norm-conserving PPs are not include NLCC.

3) I will very appreciate anyone who would send me a GGA pseudopotential 
without nonlinear core-correction for boron. I want to exemplify the 
changes induced by this approximation.

Thank you very much in advance.

Best regards,
===============================================
Jian SUN 
Physics Dept. of Nanjing University 
National Lab. of Solid State Microstructures 
22 Hankou Road, Gulou District 
Nanjing, Jiangsu Province 
210093 
China 
===============================================





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