Relaxation of the lattice paramters and atomic positions with NEB method

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Jamil Missaoui
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Joined: Wed May 23, 2018 11:17 am

Relaxation of the lattice paramters and atomic positions with NEB method

Post by Jamil Missaoui » Wed Mar 17, 2021 11:09 am

Dear all,

I am trying to calculate transition paths by finding the Minimal Energy Path (MEP) connecting two minima of series of images. I am using the image moves Nudged Elastic Band (NEB) method ( imgmov =5).

It is clear from the output file that ionmov and optcell should be equal to 0 when using imgmov =5, so I expected the full atomic move (rprim_img and xcart_img ) is already included in the string relaxation algorithm of the NEB implementation, however, the lattice parameters (rprim_img)are not moving, and there is only a moving of the atomic positions (xcart_img).

My question is the following:
Is there any way to relax both the atomic positions (xcart_img) and the lattice parameters (rprim_img) by using the image moves NEB method ( imgmov =5)?

Thanks in advance
Regards
Jamil

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