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.
OUTCAR and CONTCAR
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Leny
OUTCAR and CONTCAR
Last edited by Leny on Tue Mar 27, 2012 4:18 pm, edited 1 time in total.
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admin
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OUTCAR and CONTCAR
the CONTCARs are written by default in the 0X directories if you run NEB, please have a look (it should NOT be necessary to generate them from OUTCAR), so you just have to copy them to POSCAR
If you need to do it though, you have to cat the header of the POSCAR file to CONTCAR and add the positions by
grep -A (#of atoms+2) | tail -n (#of atoms) | cut -c1-40 OUTCAR >> CONTCAR
If you need to do it though, you have to cat the header of the POSCAR file to CONTCAR and add the positions by
grep -A (#of atoms+2) | tail -n (#of atoms) | cut -c1-40 OUTCAR >> CONTCAR
Last edited by admin on Tue Apr 03, 2012 12:20 pm, edited 1 time in total.