Can CP2K fixed part of atoms when perform CI-NEB?

elbu... at gmail.com elbu... at gmail.com
Mon Nov 7 21:02:04 CET 2016


Hello J. Ye!

Yes, I have checked. If you use only the constraint flag, indeed the fixed 
atoms move for the other images. But if you include both "ALIGN_FRAMES 
FALSE" and "ROTATE_FRAMES FALSE" flags in the BAND section, that does not 
happen anymore, at least in the calculations I have performed so far. Check 
for example the NEB input attached to this e-mail. It is very simple and it 
runs very fast (it has no meaning, it is just an example), but you can 
check that atoms 1 and 3, that are asked to be fixed, do not move for all 
NEB images. Let me know if you get the same behavior as me!

All the best!
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