[Pw_forum] PP generation and plotting ld1 output

[Евгений Пермяков]

The problem is, I cannot find, what column in ld1.x output represents
subshell needed. For example, I runned computation for config '[Ar] 4s2 4p6
4d5 5s1' and got *.wfc file. I wish to plot core density and each subshell,
and ideally I want plot some of them in pairs. And I'm not an experience
gnuplot user and *.wfc format is not documented, or at least I wasn't able
to find docs needed.

The section in doc/pseudo_gen.tex is too short in my opinion.

2011/12/19 Paolo Giannozzi <giannozz at democritos.it>

>
> On Dec 18, 2011, at 23:42 , Пермяков Евгений wrote:
>
> > 1) Tutorials I found give some plotting comands, but do not give any
> > advise how to plot density from specific subshell. How should I do
> > this ?
>
> just plot the square of the wave function. Apart from a r^2 factor and
> numerical factors, it is the density of that shell
>
> > 2) Can someone tell me, are there any traps with PPs with semicore
>
> "traps" i.e. pitfalls? plenty of them
>
> > and possibly point some specific tutorials ?
>
> there is a short section on the generation of semi-core PPs in
> atomic_doc/pseudo_gen.tex
>
> P.
> ---
> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
>
> "Nothing is impossible for the man who doesn't have to do it himself"
>
>
>
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