possible typo in the NLCC_POTENTIALS file?

S. Ling lsl.m... at gmail.com
Mon May 30 23:37:40 UTC 2016


I was trying to convert several newly generated NLCC pseudopotentials 
to CP2K format. From the NLCC_POTENTIALS file located in the $CP2K/data 
directory, it says:

c_core(CP2K) = 4Pi * (Z-Zion)/(SQRT(2Pi)*r_core)^3

However, I cannot get the c_core number included in the NLCC_POTENTIALS 
file using this equation (taking Al as an example). It looks to me the 
qcore parameter is missing from this equation? The correct equation should 
be written as:

c_core(CP2K) = *qcore ** 4Pi * (Z-Zion)/(SQRT(2Pi)*r_core)^3

which gives the correct c_core number included in the NLCC_POTENTIALS file.

Many thanks!


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160530/7626012e/attachment.htm>

More information about the CP2K-user mailing list