[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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