Forces are not minimized even after many steps during CINEB calculation

Vasp transition state theory tools

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dhossain
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Joined: Sat May 25, 2019 12:30 am

Forces are not minimized even after many steps during CINEB calculation

Post by dhossain » Thu Jul 11, 2019 8:18 pm

Dear Prof. Graeme,
I am having problem with CI-NEB calculation for my system. I am using VASPsol method and with extra 0.5 NELECT in the system. I did minimization with the same system in case of Initial and Final structure. I tried different optimizer (IOPT= 2, 3 ,7) But none of them are able to converge CI-NEB calculation even after 5 days. So, Could you please have a look on my files and suggest me what should i do for this? Thanks for your attention.
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CI_NEB.zip
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graeme
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Re: Forces are not minimized even after many steps during CINEB calculation

Post by graeme » Sun Jul 14, 2019 6:12 pm

In the attached, I've used some cheaper computational settings, which I recommend for saddle point calculations. I also froze one atom to get rid of zero modes. Then, a conservative optimizer with a sufficient number of images appears to result in a NEB calculation that is systematically converging.
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neb.tar.gz
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dhossain
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Joined: Sat May 25, 2019 12:30 am

Re: Forces are not minimized even after many steps during CINEB calculation

Post by dhossain » Mon Jul 15, 2019 7:09 am

Thank you so much Prof.

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