Top Page > Browsing
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
メンテ
Page: [1]

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
メンテ

Page: [1]

Thread Title (must) Move the thread to the top
Your Name (must)
E-Mail (must)
URL
Password (used in modification of the submitted text)
Comment (must)

   Save Cookie