GGA - Perdew, Burke and Ernzerhof

From: Andrew Horsfield <andrew.horsfield "-at-" materials.ox.ac.uk>
Subject: GGA - Perdew, Burke and Ernzerhof
Date: Tue, 21 Mar 2000 16:55:39 +0000 (GMT)

Hi,
 I am trying to implement the GGA functional of Perdew, Burke and Ernzerhof
 (Phys. Rev. Lett. 77, 3865 (1996)). It would appear that the functional
 derivative of the gradient correction for the correlation energy (i.e. the
 gradient correction to the correlation potential) diverges for a fully
 spin polarized system (zeta = +/-1). The paper cites atomization energies
 for hydrogen, so there must be some way around this. Has anyone
 implemented this functional and solved this problem?
 Cheers,
 Andrew
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