wrong mep.eps

Vasp transition state theory tools

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mmg016
Posts: 18
Joined: Mon Jul 03, 2017 9:40 am

wrong mep.eps

Post by mmg016 » Sun Jan 07, 2018 7:15 pm

Dear Prof. Henkelman and all,

I have run a NEB calculation and I wrapped it up with run of 'vfin.pl' . Inside the folder created by vfin.pl, I run the 'nebresults.pl' to produce all the results plots of my NEB calculation. But the 'mep.eps' plot produced is wierd (attached). I am also attaching the results folder produced by 'vfin.pl'. I am also sure that I have placed the proper OUTCAR files of initial and final images in the first and the last folders.

Could someone please help me to solve this issue. Thanks.
Attachments
results-neb.zip
(33.61 MiB) Downloaded 41 times
mep.pdf
(23.99 KiB) Downloaded 47 times

graeme
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Re: wrong mep.eps

Post by graeme » Sun Jan 07, 2018 9:56 pm

It looks like the script was not able to read the OUTCAR in the 11 directory. Make sure that it was unzipped. When I ran the nebresults script I get a reasonable mep.eps plot:
Attachments
mep.pdf
(9.82 KiB) Downloaded 44 times

mmg016
Posts: 18
Joined: Mon Jul 03, 2017 9:40 am

Re: wrong mep.eps

Post by mmg016 » Mon Jan 08, 2018 10:15 am

Thank You Prof. Henkelman, that was very helpful. I could reproduce the plot you posted.

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