FIXED_ATOMS and MULTIPLE_UNIT_CELL

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Sep 28, 2022, 1:07:01 PM9/28/22

to cp2k

Hi,

If I define fixed atoms for a single unit cell and then use multiple_unit_cell, will those atom numbers translate to the new supercell?

Thanks,

Frank

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Sep 28, 2022, 2:03:34 PM9/28/22

to cp2k

Ok, I tested if the two worked together and they do not.

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