How to apply constrained VC-NEB approach in new version USPEX
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王宏伟
May 17, 2025, 9:24:35 AMMay 17
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Dear USPEX Developers,
I would like to perform a simulation of crystal phase transitions using the variable-cell nudged elastic band (VC-NEB) method. In my study, the system is optimized under in-plane biaxial strain, with the a and b lattice parameters fixed and the c axis allowed to relax. To accommodate this constraint, we previously used a modified version of the NEB_constraint.m file in USPEX version 9.4.4.
However, I could not locate the NEB_constraint.m file in the new USPEX v10.5 release. I am wondering how to implement the constrained VC-NEB approach in this updated version. Could you kindly advise on how to proceed or whether a new method is recommended for applying such constraints?
Thank you very much for your assistance. I look forward to your guidance.
Best Regards
Hongwei Wang
I would like to perform a simulation of crystal phase transitions using the variable-cell nudged elastic band (VC-NEB) method. In my study, the system is optimized under in-plane biaxial strain, with the a and b lattice parameters fixed and the c axis allowed to relax. To accommodate this constraint, we previously used a modified version of the NEB_constraint.m file in USPEX version 9.4.4.
However, I could not locate the NEB_constraint.m file in the new USPEX v10.5 release. I am wondering how to implement the constrained VC-NEB approach in this updated version. Could you kindly advise on how to proceed or whether a new method is recommended for applying such constraints?
Thank you very much for your assistance. I look forward to your guidance.
Best Regards
Hongwei Wang
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