PSPW Car-Parrinello Recentering Starting Geometery
Clicked A Few Times
5:09:42 PM PST - Thu, Nov 22nd 2018
Hello,

When I use the PSPW module to run Car-Parrinello dynamics, it is re-centering the initial geometry and I have no idea how it it is translating the center position. I start with the box origin as the bottom, front corner but when I run the simulation and output the xyz coordinates, it seems that the origin is placed at the center of the box. Is this correct? How can I stop this?

Thanks,
Stacey


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