[Pw_forum] Restarting nscf calculations
On Dec 8, 2010, at 17:08 , Eduardo Ariel Menendez Proupin wrote: > Hence, I wonder if this behaviour is a bug or if this is the > intended procedure. none of the above. The imagination of QE users vastly exceeds the resources of QE developers. When I implemented the disk_io='none' option, I couldn't imagine that somebody was going to use it in such a way. P. --- Paolo Giannozzi, Dept of Chemistry&Physics, Univ. Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Restarting nscf calculations
Hi all, I need to do a PW nscf calculation with many k-points, so many that the wave functions files fill the hard disk. I think the only way to avoid filling the hard disk is using disk_io='none' . However, I need to do a few restarts, because the queue system does not allows such long calculation at once. However, when I restart, the calculation begin again by the first k-point. (I checked that if disk_io='default', the calculation restarts by the first non computed k-point). I assume that in order to compute the DOS, the wavefunctions are not needed, just the energies and weights are needed. Hence, I wonder if this behaviour is a bug or if this is the intended procedure. The version of espresso is 4.0.4. Thanks Eduardo -- Eduardo Menendez Departamento de Fisica Facultad de Ciencias Universidad de Chile Phone: (56)(2)9787439 URL: http://fisica.ciencias.uchile.cl/~emenendez -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101208/175579f3/attachment-0001.htm
