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deform command not updating box dimensions when used with npt_scr for 2D triclinic system

#1345Opendocampomill 创建于 2026-02-08
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docampomillcommented
Hello, I am setting a test using a small 2D system (112 atoms) that includes vacuum in the z-direction and is periodic in all directions. To troubleshoot why the box dimensions were not updating during a uniaxial strain test, I attempted an exaggerated test case using a `deform` rate of 10 Å/step in the x-direction to force a visible change. I'm setting the elastic constants of all non deformed direction to be larger than 2000 GPa, in an attempt to keep it as a uniaxial strain and deform only the x direction. Could you please let me know if my understanting of the command is correct and/or there are additional caveats not described in the documentation? See attached run.in, model.xyz, and log files. Please let me know if there are any more details I can provide. Thanks a lot in advance! Daniel O. [2d_deform_mxene.zip](https://github.com/user-attachments/files/25168070/2d_deform_mxene.zip)
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