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

[Jürg Hutter]

Hi

No, this is not possible.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Cheng <pengc10 at gmail.com>
Sent: Friday, August 23, 2024 5:55 AM
To: cp2k
Subject: [CP2K:20607] unit cell to supercell restart

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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