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

Dongbo Wang dongb... at gmail.com
Mon Mar 22 07:41:45 UTC 2021

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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