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NEB calculation with lattice constant change
Date: 2020/05/14 06:09
Name: Yuki S.

Dear OpenMX Developers,

I would like to investigate the structural phase transition using the NEB method.

This is accompanied with a lattice constant change in the initial and final states.
Therefore, I would like to select a different UnitVectors for the final state from the initial state, but is this possible?

Best regards,
Yuki
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Re: NEB calculation with lattice constant change ( No.1 )
Date: 2020/05/14 15:10
Name: T. Ozaki

Hi,

Unfortunately, OpenMX Ver. 3.9 does not support the NEB calculation with variable cell vectors.
Thank you for your understanding in advance.

Regards,

TO
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