[Pw_forum] ld1.x Questions

Paul M. Grant w2agz at pacbell.net
Thu Jan 17 22:20:06 CET 2008

I'm just beginning to learn how to construct PPs with the ld1.x tool, Opium
and fhi.  I understand PP theory, but their construction, as many point out,
is more art than science.  I can see one can spend an enormous amount of
time acquiring the appropriate skill.

I have the following questions re ld1.x:

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.
2)	Why doesn't this library contain some transition metal examples?
3)	I've observed ld1.x from O-sesame (CVS) performs much better the
executable in the present distribution  espresso-3.2.3, which yields a
number of formatting errors.
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."

Paul M. Grant, PhD
Principal, W2AGZ Technologies
Visiting Scholar, Applied Physics, Stanford University
EPRI Science Fellow (Retired)
IBM Research Staff Member Emeritus
w2agz at pacbell.net

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