[CPMD-list] Cell optimization with UPP

[Stefano Piana]

Hallo!
I would like to optimize a cell using Vanderbilt Ultrasoft 
Pseudopotentials with CPMD 3.7. Unfortunately, after optimizing the 
wavefunction, the program coredump after the routine DQVAN2. These are 
the last lines of the output.

   14  6.495E-05   7.878E-06     -88.029086   -2.614E-06      1.51
   15  3.668E-05   4.768E-06     -88.029087   -6.344E-07      1.51
   16  2.412E-05   2.967E-06     -88.029087   -1.649E-07      1.50
  ***    STRESS| THE NEW SIZE OF THE PROGRAM IS   24708 kBYTES ***
  ***    DQVAN2| THE NEW SIZE OF THE PROGRAM IS   28492

I am running CPMD compiled with the PGF90 on a linux PC. If I remove 
from the imput file the line STEEPEST DESCENT CELL, the geometry 
optimization proceeds to convergency.
If I use Martins-Troullier pseudopotentials with the same input file the 
cell optimization proceeds without apparent problems.
Thus, it seems that the problem emerges only when I combine UPP with 
cell optimization.
Any suggestion?

Stefano