[CP2K:9551] Re: k-point in CP2K 3.0 for GGA functional

[Ozan Dernek]

Yes, in fact I got suspicious about my results when I compared the energy 
differences, as the differences did not get smaller as they should. I have 
scanned the cutoff range up to 400, and I then learned that this is quite a 
low value, but I do not know the range I should scan. 

However, before that, after setting EXTRAPOLATION to USE_GUESS the 
calculation finished with the following warning:

*** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***
 *** output not implemented for k-point calculations!                ***


12 Ekim 2017 Perşembe 18:43:14 UTC+3 tarihinde Conrad yazdı:
>
> You're very welcome.
>
> Regarding the optimal cutoff, what range of values have you scanned?  Are 
> you comparing energy differences?
>
> Best wishes, 
> Conrad 
>
> On 12 Oct 2017 4:39 pm, "Ozan Dernek" <ozan... at gmail.com <javascript:>> 
> wrote:
>
>> Oh ! I am really sorry for my carelessness. I am still trying to get used 
>> to cp2k format. Thanks a lot !
>>
>> Regards,
>> Ozan
>>
>> 12 Ekim 2017 Perşembe 18:21:26 UTC+3 tarihinde Conrad yazdı:
>>>
>>> Hi Ozan,
>>>
>>> What you're missing is that every keyword has a default value. Just 
>>> because a keyword is absent from your input,  does not prevent it from 
>>> defaulting to a value that is incompatible with your calculation. Please 
>>> try the previous advice.
>>>
>>> Best wishes, 
>>> Conrad 
>>>
>>> -- 
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