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Geometry optimization and MD calculations Date: 2022/01/16 19:57 Name: John Hello, I am trying to get an optimized structure of Diamond (, where the 100 plane is along the Z-axis. Whenever I am trying to run OpenMX with my model, the outer atoms separate from the bulk. So far I have tried to fix the outer atoms, but in this case, the calculation does not converge, using a longer cell vector in the X direction, and some constrained MD calculation without any success. How can I get an optimized structure where the unit cell stays relatively the same? Thanks everyone in advance

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