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

Dongbo Wang dongb... at gmail.com
Mon Mar 22 08:26:16 UTC 2021

Dear   Thomas Kühne,

I had tried non-scf by means as you mentioned. And a periodic electric 
field was applied in z direction, so the orbital transformation (OT) method 
was used to SCF computation (PERIODIC_EFIELD keryword can only be used with 
OT as mentioned on 
However, I am not sure whether non-scf computation  is also effective by 
using OT method or not. Could you give me suggestions?

Best regards.
Dongbo Wang 


在2021年3月22日星期一 UTC+8 下午4:01:49<tkuehne> 写道:

> 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.
> Best, 
> Thomas Kühne
> Am 22.03.2021 um 08:41 schrieb Dongbo Wang <do... 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
> Germany
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