[CP2K-user] [CP2K:19806] Boundary thermostat

[Ashley Dickson]

This is very helpful, thank you Matthias!

On Wednesday 24 January 2024 at 11:12:51 UTC Krack Matthias wrote:

> Hi Ash
>
>  
>
> There is an example input 
> <https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-7-2/UO2-2x2x2-cascade-1.inp> 
> for cascade simulations in UO2 using the force field of Morelon with ZBL. 
> The system size is with 2x2x2 unit cells of course too small and has to be 
> increased significantly (the RCUT range in the &FORCEFIELD section should 
> then be increased to 10-12 A too). You have to uncomment the &THERMAL_REGION 
> section 
> <https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-7-2/UO2-2x2x2-cascade-1.inp#L50-L56> 
> and add a LIST of all atomic indices referring to the boundary thermostat 
> region. I have been using an onion-like order for the UO2 unit cell 
> sequence which allows for an easy definition of these atomic indices by 
> taking advantage of the range feature of the LIST keyword, e.g. LIST 
> 1..5000.
>
>  
>
> HTH
>
>  
>
> Matthias 
>
>     
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Ashley Dickson <ashleydi... at gmail.com>
> *Date: *Wednesday, 24 January 2024 at 10:45
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:19802] Boundary thermostat
>
> Hello all,
>
>  
>
> I want to run some collision cascades with a boundary thermostat (so as to 
> not affect the atom velocities in the cascade). I have looked through the 
> cp2k documentation and can't find anything regarding a boundary thermostat. 
> Am I missing something or is this still not implemented?
>
>  
>
> Many thanks 
>
> Ash
>
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