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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