[Pw_forum] Restarting nscf calculations

[Eduardo Ariel Menendez Proupin]

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
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