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[abinit-forum] gradient convergence

From: jiangx3@rpi.edu
To: forum@abinit.org
Subject: [abinit-forum] gradient convergence
Date: Fri, 19 Feb 2010 15:36:17 -0500
Organization: Rensselaer Polytechnic Institute

Dear all,

I am doing optimization of graphene with Hydrogen molecule above it. Now
the SCF has converged but the gradient is not converged. However, the
energy difference between the last steps is very tiny(about 0.002eV). So
can I use the energy of the final step even the gradient is not
converged? Thank you very much for your suggestion.

Best regards,
Xueping Jiang

[abinit-forum] gradient convergence, jiangx3, 02/19/2010