[CP2K:7820] Re: possible typo in the NLCC_POTENTIALS file?

[S Ling]

Hi Tiziano,

Thanks for that. Did you have a chance to run any calculation with NLCC
pseudos using the trunk version of the code? For some reason, I can run my
calculation (using NLCC pseudo) with an older version of the code (svn:
15248), but not with a recent trunk version of the code (svn: 16521). I can
send you my input offline if you want to have a look.

Thanks!

SL


On 31 May 2016 at 10:35, Tiziano Müller <tiziano... at chem.uzh.ch> wrote:

> Hey
>
> 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
> https://github.com/dev-zero/cp2k/commit/23155a57e28fb68fbcc8238baedec7235ae4f4d6),
> never got around to commit it, sorry.
>
> Best regards,
> Tiziano
>
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