Computing total energy with -RESTART.wfn and no SCF iterations

M. Brehm brehmin... at
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,
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list