[Wien] eigenvectors storage

Peter Blaha pblaha at theochem.tuwien.ac.at
Mon Aug 27 12:19:21 CEST 2012

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


Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/

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