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I have used the conventional unit cell instead of the primitive cell. Is Elk smart enough to use the smaller cell?

April 26, 2017CELL conventional elk Primitive smaller SMART Used

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I have used the conventional unit cell instead of the primitive cell. Is Elk smart enough to use the smaller cell?

1 Answer

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10 Posted

Not by default. You have to set the variable primcell to .true. and the conventional cell will then be automatically reduced to the primitive cell.