[CP2K-user] [CP2K:11638] MD calcultaion in surfaces

[choo... at gmail.com]

Hello Patrick

I want make MD simulation with DFT method, i was used the follow script. If 
is a crystal an i want to use just one face to make more fast the 
calculation i want to fix the atoms where is no the surface and let the 
other make the simulation.  and then put other molecule in the surface.

In the initial process i have the alpha-alumina, with PBC condition, i was 
give a gap in the z axis to make the surface. that's work but is like a 
have a slab in the void interacting in both face +z and -z, I don't know if 
this is good calculation  

Just the program IT'S no running and I want to know if is possible this


Regards

Christian Rodriguez



El jueves, 2 de mayo de 2019, 0:43:55 (UTC-5), Patrick Gono escribió:
>
> Dear Christian,
>
> Could you provide us with your input file and your starting atomic 
> configuration? If you already have a simulated trajectory, consider 
> attaching it as well.
>
> Could you also tell a bit more in detail where the calculation fails? Does 
> it not converge? Do you suspect the resulting trajectory is unphysical? Why?
>
> I assure you that CP2K is capable of running MD simulations of surfaces 
> with small molecules. That's what I use it for, after all :)
>
> Yours sincerely,
> Patrick Gono
>
> On Wed, 1 May 2019 at 20:21, <ch... at gmail.com <javascript:>> wrote:
>
>> Hello everyone
>>
>> I am trying to do MD calculations with the DFT method on surfaces and an 
>> additional molecule on the surface, however I have not been able to do this 
>> calculation. I have also tried to fix some atoms, however, but I think 
>> that for the calculation of MD the atoms can not remain fixed.
>>
>> If someone has an example or can help me, I would appreciate it.
>>
>> regards
>>
>> Christian Rodriguez
>>
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