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

[Matt W]

I haven't tried this - but if you set the minimizer to SD (steepest 
descent) and pick a tiny stepsize value along with the MAX_SCF 1 as Thomas 
suggested you should get a non-scf calc.

Matt

On Monday, March 22, 2021 at 8:26:16 AM UTC do... at gmail.com wrote:

> 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 
> https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PERIODIC_EFIELD.html). 
> 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
>> td... at mail.upb.de
>> +49/(0)5251/60-5726 <+49%205251%20605726>
>>
>>
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