[CP2K-user] [CP2K:16723] Re: MP2 dynamics with multiple time step scheme

[Thorren Kirschbaum]

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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&GLOBAL
  PROJECT H2O_cavityfinder_md
  RUN_TYPE MD
  PRINT_LEVEL LOW
&END GLOBAL


&MOTION
  &MD
    ENSEMBLE NVT
    STEPS 3
    TIMESTEP 0.5
  &END MD
  &PRINT 
    &TRAJECTORY
      &EACH
        MD 1
      &END
    &END
  &END PRINT
&END MOTION


&FORCE_EVAL
  METHOD Quickstep
  &PRINT
    &FORCES ON
      &EACH
        QS_SCF 0
      &END
      FILENAME output.forces
      ADD_LAST NUMERIC
    &END FORCES
    &DISTRIBUTION
    &END
    &MO ON
      ENERGIES
      MO_INDEX_RANGE 188 190
      &EACH
        QS_SCF 0
      &END EACH
    &END MO
  &END PRINT
  &DFT
    BASIS_SET_FILE_NAME  BASIS_SET
    POTENTIAL_FILE_NAME  GTH_POTENTIALS
    CHARGE -1
    UKS
    &QS
      EPS_DEFAULT 1.0E-10
    &END QS
    &MGRID
      NGRIDS 4
      CUTOFF 500
      REL_CUTOFF 70
    &END MGRID

    &XC
      &WF_CORRELATION
       METHOD  RI_MP2_GPW
       &WFC_GPW
         CUTOFF      300
         REL_CUTOFF  50
         EPS_FILTER  1.0E-12
         EPS_GRID    1.0E-8
       &END
       MEMORY    1200
       NUMBER_PROC  1
     &END
    &END XC

    &PRINT
     &MO ON
       ENERGIES
       MO_INDEX_RANGE 188 191
       &EACH
         QS_SCF 0
       &END EACH
     &END MO
    &END PRINT

  &END DFT

  &SUBSYS
    &CELL
      ABC 11.295 11.295 11.295 
      PERIODIC XYZ
    &END CELL

    &TOPOLOGY
      COORD_FILE_NAME ./pos2.xyz
      COORD_FILE_FORMAT XYZ
    &END

    &VELOCITY
# insert #
    &END

    &KIND H
      BASIS_SET cc-TZ
      RI_AUX_BASIS_SET RI_TZ
      POTENTIAL GTH-HF-q1
    &END KIND
    &KIND O
      BASIS_SET cc-TZ
      RI_AUX_BASIS_SET RI_TZ
      POTENTIAL GTH-HF-q6
    &END KIND

  &END SUBSYS
&END FORCE_EVAL