[Pw_forum] NEB Calculation

[Ajit Kumar Jena]

Dear All,
             Here are some doubts regarding NEB calculation.

1) *SCF control on each image:*

 Is there any way to control the SCF calculation on each image individually
instead of having a common SCF input for all images?

 2) *Issue on restart:*

For any particular NEB path, if the SCF calculations were done for some
images while remaining images were pending. Then if we restart our NEB
calculation always it starts from initial image (from 1st image for path
zero, 2nd image for all other path). Can we restart it from that particular
image up to which SCF calculation was done or can we restart from a
particular SCF iteration corresponds to a specific image?

Any kind of information / help / suggestion will be highly appreciated.


Thanks & Regards,
Ajit Jena,
Dept. of Physics,
IIT Madras.
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