[Pw_forum] about NEB
sbraccia at sissa.it
Thu Oct 28 09:40:10 CEST 2004
Daniele is right, you did not specify the atomic positions, for the
first and for the last image of the path. Intermediate images are
optional, but if you specify the "intermediate_image" keyword, then you
must write the coordinates :-)
Anyway there are other errors (those signaled by the error message):
ion_dynamics and upscale are variables that can be used only in the case
of calculation="relax". In the case of calculation="neb" they are not
On Thu, 2004-10-28 at 09:16, Daniele Falcomer wrote:
> Dear whzhang,
> for me you have not to insert the coordinates of intermediate images.
> These images are automatically created by the program.
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