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XLAMBDA, XM, HOCHN -tags

$\displaystyle XLAMBDA =$   $\displaystyle \mbox{parameter $\lambda$\ for BHS pseudopotentials}$

See equ. (2.12) in the paper of BHS [38]:

$\displaystyle f^1(x) = f^2(x) = f^3(x) =
{\rm e}^{-x^{\lambda}}
$

default is 3.5; default is rarely changed.


$\displaystyle XM$ $\displaystyle =$ $\displaystyle \mbox{parameter $m$\ for XNC pseudopotentials}$  
$\displaystyle HOCHN$ $\displaystyle =$ $\displaystyle \mbox{parameter $n$\ for XNC pseudopotentials}$  

parameters used for the XNC (extended norm conserving) pseudopotentials, see equ. (11) in [40]:

$\displaystyle f^3(x) = (1-mpx^n) 100^{- \sinh ^2(x/[1.5+(1-m)p]) / sinh^2(1)}$ (11.4)

default is XM=0.5, and HOCHN=6; defaults are rarely changed.



N.B. Requests for support are to be addressed to: vasp.materialphysik@univie.ac.at