[Pw_forum] About restarting neb calculations
ding at sissa.it
Mon Mar 19 19:19:46 CET 2007
I think you need to clear the wfc and chg files.
And, be sure to recalculate the first and last images using the high cutoff.
Marcos Verissimo Alves wrote:
>I am performing a neb calculation using ultrasoft pseudopotentials and 24
>Ry for wave functions, 240 Ry for charge density. Suppose I stop my
>calculation at the end of a neb step (that is, all images had their scf
>convergence and no new neb step has been started). Would it be possible to
>restart this calculation using different (that is, higher) cutoff
>parameters for the wave functions and/or charge density? I see that for
>the scf calculations, the charge density is read from files, so I am not
>sure of how to do it - that is, if this is possible at all. Would it be a
>matter of simply erasing the scf files for each image, but keeping the
>path history, or this would produce an error?
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