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??
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Leny
changing OUTCAR to CONTCAR??
Last edited by Leny on Tue Mar 27, 2012 4:05 pm, edited 1 time in total.
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kambiz
- Full Member
- Posts: 105
- Joined: Tue Oct 12, 2010 11:10 pm
changing OUTCAR to CONTCAR??
Hi,
does your calculation fail at the first ionic cycle? Because after each ionic cycle, the CONTCAR file will be updated.
does your calculation fail at the first ionic cycle? Because after each ionic cycle, the CONTCAR file will be updated.
Last edited by kambiz on Wed Mar 28, 2012 1:30 am, edited 1 time in total.
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Leny
changing OUTCAR to CONTCAR??
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.
Thanks for your concern Kambiz.
Last edited by Leny on Wed Mar 28, 2012 2:05 am, edited 1 time in total.