[Pw_forum] B3LYP: two conflicting matching values
Carlo Nervi
carlo.nervi at unito.it
Fri Mar 26 12:36:15 CET 2010
Thanks Lorenzo,
indeed I'm trying to generate b3lyp using the norm conserving PP.
I was not very clear in my email...
Unfortunately the error message appears in all ceses, including the NC
PP generation..
In any cases thanks,
Carlo
Lorenzo Paulatto ha scritto:
> On Fri, 26 Mar 2010 12:07:15 +0100, Carlo Nervi <carlo.nervi at unito.it>
> wrote:
>> P.S.: the same happens using the atomic_doc/paw_library/input/C.in by
>> Lorenzo Paulatto if you modift dft='PBE' into dft='b3lyp'.
>
> PAW does not support BLYP nor exact exchange (yet?) so don't waste your
> time on that.
>
> Unluckily, I have no clue about your primary question.
>
> regards
>
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