CINEB with vasp.5.4.1

Vasp transition state theory tools

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seenivasanh
Posts: 2
Joined: Wed Nov 23, 2016 6:24 am

CINEB with vasp.5.4.1

Post by seenivasanh »

Dear Prof. Henkelman,

I have been using the CINEB with vasp 5.2.12 for more than four years without any issues. Recently,we have upgraded to vasp.5.4.1 and we have successfully compiled the vtstcode-170 with vasp.5.4.1 (parallel version). However, while running CINEB calculations with vasp.5.4.1 using three intermediate images, with POSCARS in 01, 02, and 03 (in addition to having POSCARs and OUTCARs in 00 and 04) the outputs are generated only in 01 folder. From the OUTCAR file, I could understand that CINEB is activated, but the OUTCAR and OSZICAR files look cluttered. I have attached the tarball of the calculation, including the submission script. Could you please help me solving this issue.

Thank you in advance.
Sincerely,
Seenivasan
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H2O_Ni(100)_TS.rar
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seenivasanh
Posts: 2
Joined: Wed Nov 23, 2016 6:24 am

Re: CINEB with vasp.5.4.1

Post by seenivasanh »

Dear Prof. Henkelman,

The issue is now solved. Reinstalling MPI helped solving the issue.
Thank you all.

Sincerely,
Seenivasan
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