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Hi,
when I do the cell optimizations, can I keep "a" fixed and just optimize "b" and "c"?

Thanks

By default this type of constraint is not possible. So you will have to resort to a fixed volume approach and write a script that loops over b and c.

However, alternatively you can modify constr_cell_relax.F to allow cell changes only in certain directions and then recompile the source code. But this requires that you know what you're doing. If not, stick to the script approach.

Cheers,
/Dan

<span class='smallblacktext'>[ Edited Sun Mar 28 2010, 10:34AM ]</span>