NEB calculaton

Question on input files/tags, interpreting output, etc.

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rachita_panigrahi
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NEB calculaton

#1 Post by rachita_panigrahi » Sat Jan 23, 2021 3:47 am

i want to calculate neb from nebmake.pl script file. so it is showing error that in vasp.pm:: read_poscar, cannot open POSCAR00

henrique_miranda
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Re: NEB calculaton

#2 Post by henrique_miranda » Sun Jan 24, 2021 7:34 am

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.

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Re: NEB calculaton

#3 Post by rachita_panigrahi » Tue Jan 26, 2021 8:05 am

can u tell me??? how can u calculate neb with out perl script

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Re: NEB calculaton

#4 Post by henrique_miranda » Tue Jan 26, 2021 9:59 am


rachita_panigrahi
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Re: NEB calculaton

#5 Post by rachita_panigrahi » Thu Mar 18, 2021 3:43 am

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

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