[Q-e-developers] changes in Modules/funct.f90 (set_dft_from_name)

[Paolo Giannozzi]

On Wed, 2012-04-04 at 12:09 +0200, Pietro Delugas wrote:

> I noticed that in version 4.3.1 the routine set_dft_from_name
> assigns to dft='PW91' the correlation icorr=1 (i.e.  Perdew Zunger)
> instead of icorr=4 (Perdew Wang). Is this a wanted change ?

no, it is a bug, only recently fixed:
http://qe-forge.org/scm/viewvc.php/trunk/espresso/Modules/funct.f90?root=q-e&r1=8650&r2=8649&pathrev=8650

P.
-- 
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy