NEB vasp calculation - error generating images

Vasp transition state theory tools

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dzhang
Posts: 2
Joined: Wed Aug 09, 2017 4:39 pm

NEB vasp calculation - error generating images

Post by dzhang »

Hello there,

I was trying to produce the images with nebmake.pl and got the following error message:

filetype1: vasp5
filetype2: vasp5
Illegal division by zero at /home/****/vtstscripts-915/Vasp.pm line 168.

I have also attached the corresponding initial and final POSCAR files.

Your assistance is greatly appreciated!

Thanks so much :)
Attachments
NEB-transition-state.zip
(173.21 KiB) Downloaded 566 times
graeme
Site Admin
Posts: 1959
Joined: Tue Apr 26, 2005 4:25 am
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Re: NEB vasp calculation - error generating images

Post by graeme »

It looks ok to me. I ran:

nebmake.pl POSCAR_i/POSCAR POSCAR_f/POSCAR 5
filetype1: vasp4
filetype2: vasp4

OK, ALL SETUP HERE
FOR LATER ANALYSIS, PUT OUTCARs IN FOLDERS 00 and 06 !!!

and obtained the following images, saved here as a movie.
Attachments
movie.txt
(3.6 KiB) Downloaded 602 times
dzhang
Posts: 2
Joined: Wed Aug 09, 2017 4:39 pm

Re: NEB vasp calculation - error generating images

Post by dzhang »

Thanks a lot! I think I know what went wrong: I specified the directories rather than the corresponding POSCAR files. Thank you a lot again!
bijoytk
Posts: 2
Joined: Sat Feb 03, 2018 10:02 am

Re: NEB vasp calculation - error generating images

Post by bijoytk »

Dear Administrator,
I am very new to NEB calculations. Hence I would like to know is there any script for generating POSCAR files for NEB calculations? How can we define intermediate images?
graeme
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Posts: 1959
Joined: Tue Apr 26, 2005 4:25 am
Contact:

Re: NEB vasp calculation - error generating images

Post by graeme »

You can use our nebmake.pl which which take arguments of the endpoint structures and the number of intermediate images.
bijoytk
Posts: 2
Joined: Sat Feb 03, 2018 10:02 am

Re: NEB vasp calculation - error generating images

Post by bijoytk »

Thank you. I'll try
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