[CP2K-user] KPOINT-SMEARING

[Matt W]

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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