[Pw_forum] pp.x ILDOS plots with ultrasoft pseudopotentials

[Henning Glawe]

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 Grüßen
Henning Glawe

Max-Planck-Institut für 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