FIXED_ATOMS and MULTIPLE_UNIT_CELL

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mdsimula...@gmail.com

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Sep 28, 2022, 1:07:01 PMSep 28
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

mdsimula...@gmail.com

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Sep 28, 2022, 2:03:34 PMSep 28
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Ok, I tested if the two worked together and they do not.
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