[CPMD-list] Quench Bo Electrons

[Samir H. Mushrif]

Hello CPMD users,
                  Thank you Axel for your suggestions on my previous 
mail regarding the monoclinic cell symmetry problem and the unit cell 
size problem (CPMD list digest - July 10). As per your suggestions, I 
did several single point calculations and then used the Murnaghan 
equation of state to find the optimum lattice constant. It is working 
well and is solving my purpose.
     The question I have this time is regarding the MD. As per the 
instructions given on your website (for hydronium ion in bulk water)

http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-intro.html#relax

I did the initial MD (after optimizing the wavefunction) without using 
thermostat (using TEMPCONTROL IONS) to find out the EKINC value (which 
comes to ~0.17 for my system) and then I tried to do QUENCH BO 
ELECTRONS. But my output gives error as

PROGRAM STOPS IN SUBROUTINE MEMORY. TOO BIG VALUE.

For my system, the MD run (as well as thew initial wavefunction 
optimization step) takes approximately 6.5 GB of memory and the total 
memory of my machine is 24 GB. So why should this problem come when I 
am trying to do the QUENCH BO option? Does it need more memory than a 
typical wavefunction optimization? If yes, what is the other way to 
proceed without using the QUENCH BO option?

Thanks for all your help and suggestions.

Best Regards
Samir
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Samir H. Mushrif
Department of Chemical Engineering
McGill University
3610 University Street
Montreal, Quebec H3A2B2
Canada
Ph: (Lab)514-398-5170
    (Off)514-398-4169