[CP2K-user] [CP2K:18890] Running NVT AIMD simulation with RPBE D3 in air-water interface system.

[Jürg Hutter]

Hi

some comments on your input and yes, CP2K is not folding back atoms, so they can "move outside" the box.

Don't use &XC_POTENTIAL, it is not what you want.
Most likely your definition of &XC_FUNCTIONAL is incomplete (you only have exchange, no correlation functional).
Don't use LONG_RANGE_CORRECTION: your system is not isotropic (see manual!)
See https://www.chemiebn.uni-bonn.de/pctc/mulliken-center/software/dft-d3/dft-d3
for a list of parametrized functionals for D3.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of zhaoan chen <zz242117 at gmail.com>
Sent: Sunday, June 4, 2023 5:20 PM
To: cp2k
Subject: [CP2K:18884] Running NVT AIMD simulation with RPBE D3 in air-water interface system.

Dear all,
I want to study the Air-Water Interface system, so I build a 15* 15* 30 Å water slab with a periodic box of 15* 15* 71.44 Å. The initial condition was obtained from a GROMACS-NVT simulation with the SPC/E force field. Then I want to run a NVT simulation with RPBE-D3 in CP2K, but I can't find how to add D3 correction with RPBE function. Here is my input file and the snapshot at 6900th frame. I find some water molecules running out of the box. Is my input file correct?

I would be very grateful indeed for any help you could give me.
Best wishes.
Zhaoan Chen

My input file setting (section XC) is as follows:
......
   &XC
      FUNCTIONAL_ROUTINE NEW
      &XC_POTENTIAL
        ENERGY XC_FUNCTIONAL
      &END XC_POTENTIAL
      &XC_FUNCTIONAL
        &LIBXC
  FUNCTIONAL GGA_X_RPBE
&END LIBXC
      &END XC_FUNCTIONAL
      &VDW_POTENTIAL
        POTENTIAL_TYPE PAIR_POTENTIAL
        &PAIR_POTENTIAL
          TYPE DFTD3
          CALCULATE_C9_TERM .TRUE.
          REFERENCE_C9_TERM .TRUE.
          LONG_RANGE_CORRECTION .TRUE.
          PARAMETER_FILE_NAME ./dftd3.dat
          REFERENCE_FUNCTIONAL PBE
        &END PAIR_POTENTIAL
      &END VDW_POTENTIAL
    &END XC
.....

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