All right, thank you for your pompt reply. Pascal
On 27/08/2012 12:19, Peter Blaha wrote: > No, this is not possible (if the vectors are so big that you cannot > store them on disk, > you cannot store them in memory either). > > You can use $SCRATCH (a temporary filesystem if this is available on > your machine). > > And you can reduce Emax (last line in case.in1), so that less > eigenvalues are stored, > which makes the vector file also smaller. But beware: if Emax is too > small, you may not have > "enough" eigenvalues to get all your electrons into some bands, and > iterative diag. > does not work either. > > > > > Am 27.08.2012 11:13, schrieb pascal boulet: >> >> Dear all, >> >> We are doing quite big SCF calculations that involve the storage of >> large files that contain eigenvectors. But we only need the electronic >> bands. >> >> We would like to know if the eigenvector files are used from one scf >> step to the next or if the vectors are stored in memory. If they are >> stored in memory, is it possible to "tell" the program not to dump the >> eigenvectors on the disk? >> >> Thank you in advance, >> Best regards >> Pascal >> >> >> >> >> > -- Pascal Boulet, PhD, computational chemist Aix-Marseille Universit? Laboratoire MADIREL Avenue Normandie-Niemen 13397 Marseille Cedex 20 France ********** Tel. (+33) (0)413.55.18.10 Fax. (+33) (0)413.55.18.50 ********** pascal.boulet at univ-amu.fr ********** https://sites.google.com/a/univ-provence.fr/pb-comput-chem %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%