[Pw_forum] About restarting neb calculations

Marcos Verissimo Alves mverissi at ictp.it
Mon Mar 19 18:53:01 CET 2007

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,


Dr. Marcos Verissimo Alves
Post-Doctoral Fellow
Condensed Matter and Statistical Physics Sector
International Centre for Theoretical Physics
Trieste, Italy


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