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 Qu?micas > > Universidad Nacional de C?rdoba > > ph/fax: 054-0351-434-4972 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
