[Pw_forum] ld1.x Questions

[Paul M. Grant]

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 

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
http://www.w2agz.com
 
 


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