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modemake.pl does not take into account constraints

https://henkelmanlab.org/forum/viewtopic.php?t=1479

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modemake.pl does not take into account constraints

Posted: Tue Apr 09, 2013 2:56 pm
by ckande
Just a minor annoyance ...

The modemake.pl script does not seem to take into account of the 'Selective Dynamics' POSCARs.

Re: modemake.pl does not take into account constraints

Posted: Thu Apr 11, 2013 1:59 am
by graeme
Constrained atoms should not change position and so those degrees of freedom should be zero in the mode file.

Are you suggesting that we should explicitly zero those components even if they move between the two files?
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