[Pw_forum] Why my generated pp doesn't contain the information of number of Q-function(nqf)?

[Axel Kohlmeyer]

On Mon, Aug 6, 2012 at 4:43 AM, Yue-Wen Fang <yuewen.fang at gmail.com> wrote:
> Dear all,
>
>     I generated a new pp of Ti according to the official instruction named
> "Notes on pseudopotential generation ~Paolo Giannozzi" with ld1.x, but when
> I wanted to generate a virtual pp of Ti and O with virual.x, an error
> happened, it prompted that the parameters named "nqf" and "nqlc" couldn't be
> found in the UPF of Ti, then I checked the UPF and tried to searched the
> "nqf", but failed.

three comments:
1: it makes *very* little sense to create a virtual Ti-O pseudopotential
2: last time i checked, ld1.x could not create vanderbilt style ultasoft
    pseudopotentials. both potentials have to be of the same type *and*
    then use the same valence configurations and pseudization
3: pseudopotential generation is a bit of a black art. it is highly
    recommended that you spend more time learning and understanding
    the process before messing with this. there are many ways to
    mess up a pseudopotential, even if you follow the general instructions.

axel.

>    I am confirmed that I strictly followed the official instruction when I
> was creating the pp of Ti, but why the generated UPF doesn't contain the
> parameter of nqf and nqlc? I have known the nqf is number of Q-function, but
> haven't known the meaning of nqlc.

how about just reading through the sources?
a quick survey with grep reveals that nqlc is
2*lmax+ with lmax being the maximum l of
the beta functions in the pseudopotential.

axel.

>   Dear friends, have you ever met the similar problem?
>
> Regards!
> Yuewen
>
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-- 
Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.