On Wed, Feb 23, 2011 at 09:32:25AM +0100, Paolo Giannozzi wrote: > > On Feb 15, 2011, at 7:29 , Henning Glawe wrote: > > > - in faulty versions, the range of values is [-41,+240], while in > > working > > versions, it is [0,0.76] > > > > Affected quantum espresso versions: >=4.2 > > here is what I got: > http://www.fisica.uniud.it/~giannozz/CaC6.tar.gz > I don't see anything obviously wrong in it
Strange, your result seems OK. Here is my result, using 4.2.1, compiled with ifort 11.1: users.physik.fu-berlin.de/~glawe/4.2.1-ifort-11.1-debug.tar.gz Looking at your result, there may be 2 reasons for the errors in my case: - my statement 'Affected quantum espresso versions: >=4.2' was referring to released versions, so the problem may be fixed in CVS (I saw a 4.3a version string in your case) - my pp calculations were done using 2 MPI tasks, while yours were running on a single CPU. I will run some tests with a single CPU in order to investigate further. -- Mit freundlichen Gr??en Henning Glawe Max-Planck-Institut f?r Mikrostrukturphysik Weinberg 2, 06120 Halle (Saale), Germany http://www.mpi-halle.de/~theory Phone: +49-345-5582-613 Fax: +49-345-5511223 Email: glawe at mpi-halle.de
