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NEB vasp calculation - error generating images
Posted: Wed Aug 09, 2017 4:46 pm
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 :)
Re: NEB vasp calculation - error generating images
Posted: Fri Aug 11, 2017 7:56 pm
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.
Re: NEB vasp calculation - error generating images
Posted: Tue Aug 15, 2017 4:43 pm
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!
Re: NEB vasp calculation - error generating images
Posted: Sat Feb 03, 2018 10:15 am
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?
Re: NEB vasp calculation - error generating images
Posted: Sat Feb 03, 2018 2:52 pm
by graeme
You can use our nebmake.pl which which take arguments of the endpoint structures and the number of intermediate images.
Re: NEB vasp calculation - error generating images
Posted: Sun Feb 04, 2018 3:57 am
by bijoytk
Thank you. I'll try