Fix atoms when performing CI-NEB
Abhishek Bagusetty
abhishek... at gmail.com
Sun Jun 28 17:39:56 UTC 2015
Hi Developer and Users,
I was trying to fix atoms using MOTION/CONSTRAINTS/FIXED_ATOMS when
performing CI-NEB calculations. The weird behavior is that none of the
atoms specified (in each replica) with the LIST are not constrained. It
seems that the CONSTRAINTS are not respected in the CI-NEB calculation. I
have seen a very similar post here
<https://groups.google.com/forum/#!searchin/cp2k/FIXED_ATOMS/cp2k/RTguyDH6jXE/Pr2_q5DQpooJ> but
no solution has been posted. Is this a bug or an incorrect way of
performing a calculation.
Version - svn:13632
Machine - SDSC Gordon
It would be great, if any one has a fix to this issue. The input file has
been attached.
Thanks,
Abhishek
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