[Pw_forum] About restarting neb calculations

[Xunlei Ding]

Dear Marcos,

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.

Best regards,
Ding

Marcos Verissimo Alves wrote:

>Hi all,
>
>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?
>
>Best regards,
>
>Marcos
>
>
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