[CPMD-list] Stress calculations with USPP

[Taras Bryk]

Guys,

is anyone able to calculate stress tensor in 
simulations with ultrasoft Vanderbilt PPs ?

Both versions 3.5.2 and 3.5.3 give me the
following message before crashing:
 ================================================================
 ==                     FORCES INITIALIZATION                  ==
 ================================================================
 EWALD SUM IN REAL SPACE OVER  1* 1* 1 CELLS
 ***    STRESS| THE NEW SIZE OF THE PROGRAM IS  139280 kBYTES ***
 ***    DQVAN2| THE NEW SIZE OF THE PROGRAM IS  139280

I've got the same crash on multiprocessor SunFire machine and 
Linux workstations, but have never had problems with the stress 
calculations while using norm-conserving PPs (even with much more
memory). 


Taras

-----------------------------------------------------------------
Taras Bryk                           email    bryk at uh.edu
Department of Chemistry              phone  (713)743-5101
University of Houston                  fax  (713)743-2709
4800 Calhoun
Houston, TX 77204-5003