Computing total energy with -RESTART.wfn and no SCF iterations
M. Brehm
brehmin... at googlemail.com
Fri Feb 3 20:45:45 UTC 2017
Just a quick idea: Maybe setting the mixing parameter "Alpha" to zero will
do it. Then CP2k will perform one or more SCF steps, but the wave function
should not change at all.
Best regards,
Martin
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