[Pw_forum] (no subject)

[Stefano de Gironcoli]

There is no restriction on the number of atoms but the amount of memory
needed for 72 atoms could be too large for the machine you use.
Try reducing the cutoff and use conjugate-gradient diagonalization
to see if this is the problem
 
stefano

On Fri, 21 Mar 2003, Patricia Paredes wrote:

> Hi, I-m trying to calculate some properties of an adsorbate-surface system. I have 72 atoms in the 'unit cell' (ibrav=0) and the old version of pwscf starts and dies before the first scf iteration without any message. Is there any restriction with respect to the number of atoms in the unit cell??
> 
> thanks 
> 
> Patricia.
> 
> <bold><underline>Prof. Dr. Patricia Paredes Olivera
> 
> </underline></bold>Facultad de Ciencias Químicas
> 
> Universidad Nacional de Córdoba
> 
> ph/fax: 054-0351-434-4972
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