[CP2K-user] [CP2K:12847] Unphysical behavior of water with SCAN XC + D3

[Giuseppe Cassone]

Many thanks, Juerg, I know. I just was wondering whether implemented
parametrisations for SCAN were
already present in cp2k.

Thanks again,
Giuseppe


On Wed, Feb 5, 2020 at 10:12 AM <hut... at chem.uzh.ch> wrote:

> Hi
>
> you need to use specific parameters for every functional.
> I would have a look here for new parameterisations:
>
> DOI: 10.1039/C7CP04913G
>
> regards
>
> Juerg Hutter
> --------------------------------------------------------------
> Juerg Hutter                         Phone : ++41 44 635 4491
> Institut für Chemie C                FAX   : ++41 44 635 6838
> Universität Zürich                   E-mail: hut... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: "cp2k" <cp... at googlegroups.com>
> From: "Giuseppe Cassone" <87ca... at gmail.com>
> Sent by: cp... at googlegroups.com
> Date: 02/05/2020 09:46AM
> Subject: [CP2K:12846] Unphysical behavior of water with SCAN XC + D3
>
> Dear all,
>
> I'm simulating the behavior of bulk liquid water with the SCAN XC
> functional in absence and in presence of different
> dispersion corrections. I'm using cp2k 6.1 with libxc 4.0.0. I've noticed
> that the behavior of water is completely
> not physical when I employ Grimme's D3 dispersion corrections with BJ
> damping by exploiting BLYP as a reference
> functional. Which reference functional can be used to treat D3 dispersion
> interactions in conjunction with the SCAN XC
> functional? Please find in the following the input file.
>
> Many thanks in advance,
> Giuseppe
>
>
>  &GLOBAL
>    PRINT_LEVEL LOW
>    PROJECT_NAME water
>    RUN_TYPE MD
> &END GLOBAL
> &FORCE_EVAL
>   METHOD QS
>   &DFT
>     CHARGE 0
>     BASIS_SET_FILE_NAME /home/kruse/Progs/cp2k/cp2k/data/GTH_BASIS_SETS
>     POTENTIAL_FILE_NAME /home/kruse/Progs/cp2k/cp2k/data/GTH_POTENTIALS
>     &MGRID
>       NGRIDS 5
>       CUTOFF 400
>       REL_CUTOFF 60
>     &END MGRID
>     &QS
>       METHOD GPW
>     &END QS
>     &SCF
>       EPS_SCF 5e-7
>       MAX_SCF 2000
>       &OT  T
>          ALGORITHM  IRAC
> !         MIXED_PRECISION  T
>          MINIMIZER  DIIS
>        &END OT
>       SCF_GUESS restart
>     &END SCF
>
>     &XC
>       DENSITY_CUTOFF 1.0e-9
>       DENSITY_SMOOTH_CUTOFF_RANGE 0
>       FUNCTIONAL_ROUTINE NEW
>
>  &XC_FUNCTIONAL
>         &LIBXC
>           FUNCTIONAL MGGA_X_SCAN
>         &END LIBXC
>         &LIBXC
>           FUNCTIONAL MGGA_C_SCAN
>         &END LIBXC
>       &END XC_FUNCTIONAL
>       &XC_GRID
>         XC_DERIV NN50_SMOOTH
>         XC_SMOOTH_RHO NONE
>       &END XC_GRID
>
>       &vdW_POTENTIAL
>          DISPERSION_FUNCTIONAL PAIR_POTENTIAL
>          &PAIR_POTENTIAL
>             TYPE DFTD3(BJ)
>             PARAMETER_FILE_NAME /home/kruse/Progs/cp2k/cp2k/data/dftd3.dat
>             REFERENCE_FUNCTIONAL BLYP
>          &END PAIR_POTENTIAL
>       &END vdW_POTENTIAL
>
>     &END XC
>   &END DFT
>
>   &SUBSYS
>   &CELL
>      ABC 15.8122 15.8122 15.8122
>       PERIODIC XYZ
>   &END
>   &TOPOLOGY
>      COORD_FILE_FORMAT XYZ
>      COORD_FILE_NAME conf_20ps.xyz
>  &END
>     &KIND H
>       BASIS_SET DZVP-GTH
>       POTENTIAL GTH-PADE-q1
>     &END
>     &KIND O
>       BASIS_SET DZVP-GTH
>       POTENTIAL GTH-PADE-q6
>     &END
>   &END SUBSYS
> &END
> &MOTION
>   &GEO_OPT
>     TYPE MINIMIZATION
>     OPTIMIZER lbfgs
>   &END GEO_OPT
>
> ENSEMBLE NVT
>    TEMPERATURE [K] 350
>    TIMESTEP [fs] 0.5
>    STEPS 20000
> &THERMOSTAT
>  TYPE CSVR
>   &CSVR
>    TIMECON 10
>   &END
> &END
> &END
>  &PRINT
>    &TRAJECTORY
>      &EACH
>        MD 2
>      &END EACH
>    &END TRAJECTORY
>    &VELOCITIES OFF
>    &END VELOCITIES
>    &FORCES OFF
>    &END FORCES
>    &RESTART
>      &EACH
>        MD 1
>      &END EACH
>    &END RESTART
>   &END PRINT
> &END MOTION
>
>
>
>   --
>  You received this message because you are subscribed to the Google Groups
> "cp2k" group.
>  To unsubscribe from this group and stop receiving emails from it, send an
> email to cp... at googlegroups.com.
>  To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/7d45dd04-61f0-4d0b-bc16-b25d3cc7e685%40googlegroups.com
> .
>
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp... at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/OF64ED57C6.4085698E-ONC1258505.0032537A-C1258505.0032915D%40lotus.uzh.ch
> .
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200205/0dd0ba9c/attachment.htm>