possible typo in the NLCC_POTENTIALS file?

Tiziano Müller tiziano... at chem.uzh.ch
Tue May 31 09:35:44 UTC 2016


Am Dienstag, 31. Mai 2016 01:37:40 UTC+2 schrieb S. Ling:
> Hi
> I was trying to convert several newly generated NLCC pseudopotentials (
> http://bigdft.org/Wiki/index.php?title=New_Soft-Accurate_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.
You are right.
I am sitting on a patch to correct that since December (see 
never got around to commit it, sorry.

Best regards,
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