Dear Andrei,
On 13/03/2008, at 20:36, Andrei Postnikov wrote:
Many thanks for Eduardo Anglada for uploading the ABINIT pseudos!
Just two related questions:
1. Does somebody know whether there s a way to see from the .psf
file if the core correction is included, and with which radius?
Just now there is no way, but I have all the info, of course you can
ask for it.
Please use the mailing list as it may be useful for someone else.
I'm extending the info on the databases so it will be available.
2. I just noticed by chance that the configuration line in the .psf
for Zn
4s 2.00 r= 2.43/4p 0.00 r= 2.37/3d 0.00 r= 2.09/4f 0.00 r= 2.82/
(in both LDA and GGA)
is somehow contradictory, as it should be either 3d10 (in the real
world), or 4d0 (in the ideal one).
The configurations given for Cd and Hg do correctly contain 4d10.0
and 5d10.0, respectively.
I tested the Zn pseudopot with the radii as given above, and 3d10.0;
in fact it is quite good. What is the origin of the above misprint?
Can it be corrected?
That is a typo error! I'm working on it. I'm really sorry.
Best regards,
Eduardo
