Forces are not getting converged

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priyanka
Posts: 3
Joined: Sun Feb 24, 2019 3:54 am

Forces are not getting converged

Post by priyanka » Thu Aug 29, 2019 3:35 pm

Dear vtst developers,

I am calculating NEB barrier for hydrogenated MoTe2 bilayers and studying the phase transition. The forces on some of the images are not getting converged after 0.3 eV/A. So far, I have tried IOPT = 1, 7, 2 (as suggested in other vtst forums) but it is not working. I have attached the files. I would be grateful if you could help me resolve this.

I have attached the tar file of my calculations.

Best regards,
Priyanka
Attachments
MoTe2-bi.tar.gz
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graeme
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Re: Forces are not getting converged

Post by graeme » Thu Aug 29, 2019 4:44 pm

This is a strange path. I see that H is moving on the MoTe2 surface. But then there is also a shift between the layers and even a rearrangement of the atoms in the bottom layer.

If you are trying to calculate H diffusion on the surface, you need different endpoints. For example, you could take your initial structure and move the H to a different site on the surface and relax it to get a sensible final state.

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