[CP2K-user] [CP2K:14977] How to do non-scf computation by using CP2K

Thomas Kühne tku... at gmail.com
Mon Mar 22 08:01:45 UTC 2021

Dear Dongbo Wang, 

in case you already have a converged WF using the same basis set etc., you can simply 
restart by SCF_GUESS RESTART and set MAX_SCF 1 to do a single diagonalization to 
compute your properties.

Thomas Kühne

> Am 22.03.2021 um 08:41 schrieb Dongbo Wang <dongb... at gmail.com>:
> Dear  ASSIDUO Network,
> Thanks for your reply. 
> Here, the non-scf computation mentioned is based on a converged result from scf computation. And I think this non-scf computation is necessary in some task, for example, computing band structure, DOS and some optical properties for large system. Programs like VASP (ICHARG keyword control it) and PWmat give option to do non-scf calculation. I am not sure CP2K have a same module to do non-scf. If some similar keywords exist, please let me know. Thank you so much.  
> Best regards.
> Dongbo Wang
> 在2021年3月22日星期一 UTC+8 下午12:12:45<Dongbo Wang> 写道:
> Dear CP2K-users and developers,
> Can anyone give me some suggestions about non-scf computation in cp2k? Thank you very much!
> Best regards.
> Dongbo Wang
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Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
tdku... at mail.upb.de

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