[Pw_forum] Constrained CPMD
saja.mahdizadeh at gmail.com
Mon Sep 5 14:31:44 CEST 2016
Dear QE users
I'm going to investigate a simple SN2 reaction (Cl + CH3Br) using
constrained Car Parrinello MD. When I specify a target value for Cl-C
distance in CONSTRSINTS card, the error below comes up:
*Error in routine check_constraint (1):*
*on some constraint g = 0 is not satisfied*
What is going on here? and how can I fix it?
S. J. Mahdizadeh
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