Dear Paul,
From my *very limited* knowledge of pseudopotential generation,
Paul M. Grant escribi?:
> 1) What is the purpose of the ?negative ocs(nl)? settings one sees
> frequently in the input files in /atomic_doc/pseudo_library? (not
> covered that I can see in INPUT_LD1) It doesn?t seem to make physical
> sense.
Negative occupancies are used to flag unbound states. This could be useful
when one wants to introduce an additional angular momentum channel and,
let's say, the 3d orbital is unbound in the default atomic configuration.
> 4) It?s stated that ld1.x output can be plotted with Grace, but I
> see no options to produce or launch .agr files such as exists in Opium.
> I guess it has to be done ?by hand.?
Given the column formatting of the output, I usually go for gnuplot,
although long lines are a pain* on an interactive gnuplot session. Regards,
Miguel
* Even more so when Debian/Ubuntu packages are built without filename
completion.
--
----------------------------------------
Miguel Mart?nez Canales
Dto. F?sica de la Materia Condensada
UPV/EHU
Facultad de Ciencia y Tecnolog?a
Apdo. 644
48080 Bilbao (Spain)
Fax: +34 94 601 3500
Tlf: +34 94 601 5326
----------------------------------------
"If you have an apple and I have an apple and
we exchange these apples then you and I will
still each have one apple. But if you have an
idea and I have an idea and we exchange these
ideas, then each of us will have two ideas."
George Bernard Shaw
