Dear SIESTA's users
I have a question about the memory allocated for a calculation. Here is my
problem :
When I run an optimisation for a slab of Gold with an unit cell containing 15
atoms with the following parameters :
MD.TypeOfRun cg
MD.NumCGsteps 250
MD.MaxCGDispl 0.1 Ang
MD.MaxForceTol 0.03 eV/Ang
MD.VariableCell .true.
the calculation ended correctly and the memory alloacated is around 1200 MB
But when I put a small molecule on the surface and run an optimisation process
only for the molecule and the first layer of gold (i;e. 8 atoms in the unit
cell in my case) - the others atoms are fixed in their position - with the
keyword :
MD.TypeOfRun cg
MD.NumCGsteps 250
MD.MaxCGDispl 0.1 Ang
MD.MaxForceTol 0.03 eV/Ang
MD.VariableCell .false.
The run stop after a few cycles because the memory neeeded is too high ( > 2100
GB)
In the first case I have a dynamic with 15 atoms and no problem but in the
second case there are only 8 atoms to be optimised and it doesn't work. I don't
understand why !!!
Thanks in advance
David C.
Belgium
___________________________________________________________________________
Nouveau : téléphonez moins cher avec Yahoo! Messenger ! Découvez les tarifs
exceptionnels pour appeler la France et l'international.
Téléchargez sur http://fr.messenger.yahoo.com
