[CP2K-user] [CP2K:16730] Re: MP2 dynamics with multiple time step scheme

[Thorren Kirschbaum]

Thank you so much! 
I will open another topic to see if someone knows about the velocity units.
Best

Frederick Stein schrieb am Mittwoch, 16. März 2022 um 16:28:02 UTC+1:

> From CP2K 8.1 on, the MP2 section should look like this
> &WF_CORRELATION
>   &RI_MP2
> # It is not necessary to set this section but its options determine 
> accuracy and performance of your calculation
>     &CPHF
> # As tight as necessary, as high as possible
>       EPS_CONV 1.0E-4
> # Large enough to converge your structures, default is usually good enough
>       MAX_ITER 30
>     &END CPHF
>   &END
>   &INTEGRALS
>     &WFC_GPW
> # Check the convergence of this cutoff (forces)
> # Cutoffs of 150-200 Ry are usually sufficient and cause much lower costs
>       CUTOFF 300
>       REL_CUTOFF 50
>       EPS_FILTER 1.0E-12
>       EPS_GRID 1.0E-8
>     &END
>   &END
>   MEMORY 1200
>   NUMBER_PROC 1
> &END 
>
> But I cannot help with the velocities.
>
> Try some force calculations first to check all parameters (RUN_TYPE 
> ENERGY_FORCE)
>
> Thorren Kirschbaum schrieb am Mittwoch, 16. März 2022 um 15:04:57 UTC+1:
>
>> I have now set up an input for mp2-AIMD with the current input format, 
>> does this look correct? It confuses me a bit thet the MP2 method is a 
>> subsection of DFT...
>> Which unit does CP2K expect for the velocities? Can I set the units 
>> somewhere?
>> Many thanks and best
>> Thorren
>>
>> Thorren Kirschbaum schrieb am Mittwoch, 16. März 2022 um 13:49:11 UTC+1:
>>
>>> Thank you!
>>>
>>> Frederick Stein schrieb am Mittwoch, 16. März 2022 um 12:54:55 UTC+1:
>>>
>>>> Dear Thorren,
>>>>
>>>> At least for the WF_CORRELATION section, I can tell you, it will not 
>>>> work anymore. For reference, check our manual (
>>>> https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/WF_CORRELATION.html). 
>>>> The major changes are
>>>> - remove the METHOD keyword
>>>> - move the CPHF section into the RI_MP2 section
>>>> - wrap the WFC_GPW section into an additional INTEGRALS section
>>>>
>>>> Furthermore, remove the RI_AUX_BASIS_SET keywords in the KIND sections 
>>>> and use something like 'BASIS_SET RI_AUX RI_TZ'.
>>>> If you use the CP2K trunk, replace the LIBXC section with functional 
>>>> <your-libxc-functional> by a section of name <your-libxc-functional>. The 
>>>> manual will tell you all available functionals and their parameters.
>>>>
>>>> HTH
>>>>
>>>> Frederick
>>>>
>>>> Thorren Kirschbaum schrieb am Mittwoch, 16. März 2022 um 12:14:47 UTC+1:
>>>>
>>>>> Hi everyone, 
>>>>>
>>>>> I found this input for running MP2 dynamics using a multiple timestep 
>>>>> scheme in the SI of this publication from 2015: 
>>>>> https://doi.org/10.1063/1.4927325 
>>>>> Will this input still work when I use it with the current version of 
>>>>> CP2K?
>>>>>
>>>>> Many thanks and best
>>>>> Thorren Kirschbaum
>>>>>
>>>>

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