[CP2K-user] [CP2K:20607] unit cell to supercell restart

Cheng pengc10 at gmail.com
Fri Aug 23 03:55:56 UTC 2024


Dear all,

I did structure optimization for a small unit cell with k points. I then 
want to do vibration calculations with supercell expansion.  Is there a way 
to use the restart.wfn file generated from the unit cell optimization as 
the first guess wave functions for supercell calculation?

Thanks and best regards,
Cheng

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