The ABINIT Users Mailing List ( CLOSED )

[Paul Tangney <tangney@civet.berkeley.edu>]

Dear ABINITioners,

Has anybody encountered problems with nonlinear core corrections
in ABINIT ?

I am using pseudopotentials that I generated with the Fritz-Haber
code FHI98PP. The total energy that I get disagrees slightly with
the results using the PARATEC plane wave code. Differences are of
the order of 1 or 2 mRyd. (and about 4 GPa in the stress).
The system is GaAs - I haven't checked other systems, but if
I make PPs without core-corrections I can get both codes to agree to a
high precision.

I am a new user of ABINIT (and also PARATEC) and so the problem
might be something very simple, but before I get my hands dirty
by delving into the source I thought I should ask to try to
figure out whether the problem is with me, PARATEC, or ABINIT.
In particular, I'm a little confused about the input variables
"rchrg","fchrg" and "qchrg" that are on the 4th line of the
PP files. I have set rchrg to 10.0 where the core charge is zero
and I have values of 1.0 for both fchrg and qchrg but I don't
know if this is correct.

I would be very grateful for any help you could give me.

Best regards,


Paul



-- 
Paul Tangney
OoOo-------------------------------------------------------------
University of California at Berkeley   /    Phone : (510) 642-2635
Physics Department #7300       /       Home Phone : (510) 883-1259
366 Le Conte Hall             /               Fax : (510) 643-9473
Berkeley, CA 94720       /      Email : tangney@civet.berkeley.edu
Home page : http://civet.berkeley.edu/tangney/
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