sodium pseudo

Axel akoh... at
Mon Mar 24 21:24:38 UTC 2008

On Mar 24, 2:22 pm, ivaylo <ivo6i... at> wrote:
> Hello all,
> I would like to optimize a sodium HCTH120 pseudopotential using the Na-
> q9 blyp pseudo as an example. Could anyone direct me to the location
> of the PP generation utility in CP2K? Many thanks.

the pseudopotential suite is also in the cvs.
just check out the module 'potentials' instead of 'cp2k'.

please note that you may need adapted basis sets (module
'basis_sets') as well and that the whole procedure is far
from trivial or exessively documented... :-(


> Best regards,
> Ivaylo Ivanov

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