[CP2K-user] KPOINT-SMEARING

[simin pahlavi]

Thanks you matthew,
Nice day!
Regards,
Simin

On Monday, September 2, 2019 at 11:40:36 AM UTC+2, Matt W wrote:
>
> Q1 would need some coding. At the moment you can only fix the smearing 
> temperature. This temperature isn't really 'physical' though. Also 
> temperature fluctuations should be small with a decent sized system.
>
> On Monday, September 2, 2019 at 10:35:35 AM UTC+1, simin pahlavi wrote:
>>
>> Thank you very much matthew,
>> about Q3. I apologize, it seems it was our mpi problem,
>> abuot Q1: you mean coding inside code or it is possible to code it in 
>> input?
>> Thanks again for your reply and help.
>> Regards, 
>> Simin
>>
>> On Friday, August 30, 2019 at 6:53:15 PM UTC+2, simin pahlavi wrote:
>>>
>>> Dear CP2K usrs,
>>> I have some questions and I appreciate any help.
>>> 1- Is there a way so in md runs set the temperature of smearing to the 
>>> spontaneous temperature of the system instead a fixed temperature via 
>>> ELECTRONIC_TEMPERATURE
>>>
>>> 2- To perform  only a Gamma points sampling is the following command is 
>>> correct:
>>>     &KPOINTS
>>>       KPOINT 0 0 0 1
>>>       SCHEME GAMMA
>>>       FULL_GRID ON
>>>     &END
>>>
>>> 3- I could not understand why in dftb-md calculations some md steps is 
>>> written in output more than once.
>>> Thank you in advance,
>>> Simin
>>>
>>>
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