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NEB calculaton
Posted: Sat Jan 23, 2021 3:47 am
by rachita_panigrahi
i want to calculate neb from nebmake.pl script file. so it is showing error that in vasp.pm:: read_poscar, cannot open POSCAR00
Re: NEB calculaton
Posted: Sun Jan 24, 2021 7:34 am
by henrique_miranda
I assume that you are referring to the nebmake.pl script provided here:
https://theory.cm.utexas.edu/vtsttools/scripts.html
We (the VAPS team) don't provide support for these scripts.
You might try to ask your question on the Bug Tracker:
http://theory.cm.utexas.edu/redmine/pro ... ols/issues
Perhaps some other user of the forum with experience on this script might be able to help you.
Re: NEB calculaton
Posted: Tue Jan 26, 2021 8:05 am
by rachita_panigrahi
can u tell me??? how can u calculate neb with out perl script
Re: NEB calculaton
Posted: Tue Jan 26, 2021 9:59 am
by henrique_miranda
Re: NEB calculaton
Posted: Thu Mar 18, 2021 3:43 am
by rachita_panigrahi
i want to freeze all atoms except the atom which is migrating one place to another...then i am getting very high energy barrier compared to without freeze