[Wien] change convergence criteria

Yundi Quan quanyundi at gmail.com
Tue Sep 20 07:22:31 CEST 2011


First, I did a scf calculation with -fc 1.0 and I got a converged result.
Now, I want to set -fc to 0.1. Should I restart my calculation without the
-NI (i.e. start from scratch) or should I turn on -NI (i.e. use the existing
result as the starting point)?


Yundi
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