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changing OUTCAR to CONTCAR??

Posted: Tue Mar 27, 2012 4:05 pm
by Leny
Hello,
Is there any script that can change OUTCAR to CONTCAR file?
I want to rerun NEB calculation and I get not any CONTCAR and I need CONTCAR to rerun it, or if you know about a way to rerun it I will appreciate if you let me know.

changing OUTCAR to CONTCAR??

Posted: Wed Mar 28, 2012 1:30 am
by kambiz
Hi,

does your calculation fail at the first ionic cycle? Because after each ionic cycle, the CONTCAR file will be updated.

changing OUTCAR to CONTCAR??

Posted: Wed Mar 28, 2012 2:05 am
by Leny
No, in fact I am new starting use NEB, and normally u don?t get CONTCAR in the first and end points because they are fixed, later on I realized that, now I know you don't get CONTCAR for the first and last point but you get it for the other points in-between them.
Thanks for your concern Kambiz.