[Pw_forum] Issue on NEB Calculation

Ajit Kumar Jena jenapsi at gmail.com
Thu Aug 14 11:40:23 CEST 2014

Dear All,
             Here are some doubts regarding NEB calculation which stop me
to proceed further.

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 undone. 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 from a particular SCF
iteration corresponds to a specific image?

I will be grateful for any kind of help or suggestion.

Thanks & Regards,
Ajit Jena,
Dept. of Physics,
IIT Madras.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140814/8690a0b9/attachment.html>

More information about the users mailing list