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Geometry and lattice constant during MD run
Date: 2024/05/17 09:53
Name: Vipin Kumar

Dear OpenMX developers and Users,

While geometry optimization MD type is "opt" and lattice constant optimization via "EvsLC".
Is it possible to optimize the atomic coordinates and lattice constant together in a single program run in OpenMX?
Thank you.

Vipin
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Re: Geometry and lattice constant during MD run ( No.1 )
Date: 2024/05/18 11:25
Name: Yung-Ting Lee

Variable cell optimization:
https://www.openmx-square.org/openmx_man3.9/node54.html

Best regards,
Yung-Ting Lee
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