Hi,
when I do the cell optimizations, can I keep "a" fixed and just optimize "b" and "c"?
Thanks
cell optimization
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ntuxi
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cell optimization
Last edited by ntuxi on Sun Mar 28, 2010 7:23 am, edited 1 time in total.
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forsdan
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cell optimization
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>
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>
Last edited by forsdan on Sun Mar 28, 2010 8:32 am, edited 1 time in total.