[CP2K:7840] Printing Core Charges for Bader analysis

S Ling lingsa... at gmail.com
Sun Jun 12 00:44:16 CEST 2016


Hi

You may try this tool, see:

https://sourceforge.net/projects/ddec/

Although the tool was originally developed to perform partial charge
analysis using another method (see
http://pubs.acs.org/doi/abs/10.1021/ct100125x), the tool can produce a cube
file which contains the core electron density based on some reference
densities (included in the DDEC program). You can then perform Bader charge
analysis on this new cube file using the tool developed by Henkelman.
Please have a look at the manual included in the DDEC program. You may need
to change some of the parameters (number of core electrons) in the DDEC
program, as the GTH pseudopotentials used by CP2K may correspond to
different numbers of core electrons.

SL


On 10 June 2016 at 23:21, Satish Kumar <satis... at gmail.com> wrote:

> Hello CP2K users
>
> I was trying to obtain "proper?" Bader charges (Using Henkelman's program)
> for a CO2 molecule. Right now, I am getting the charge associated with C
> atom to be zero. In VASP, we can add the LAECHG=TRUE tag that will print
> the core charges too (http://theory.cm.utexas.edu/henkelman/code/bader/).
> Doing so in VASP gives a reasonable (around 2 electrons) charge associated
> with C atom. After looking up the CP2K Google group I tried a couple of
> other options in an attempt to get the total (valence + core) charge
> density. I tried the following print sections:
>
> 1)
>
>
> &PRINT
>
>     &E_DENSITY_CUBE
>
>       STRIDE 1
>
>     &END E_DENSITY_CUBE
>
> &END PRINT
>
> 2)
>   &PRINT
>    &E_DENSITY_CUBE
>       STRIDE 1
>       TOTAL_DENSITY .TRUE.
>     &END E_DENSITY_CUBE
>   &END PRINT
>
> 3) This one gave wrong results I think (number of electrons estimated from
> Bader was 0).
>   &PRINT
>     &TOT_DENSITY_CUBE
>       STRIDE 1
>     &END TOT_DENSITY_CUBE
>   &END PRINT
> Input file:
>
> &FORCE_EVAL
>
>   METHOD Quickstep
>
>   &DFT
>
>     UKS
>
>     BASIS_SET_FILE_NAME /home/siyemperumal/GTH_BASIS_SETS_5-12-10
>
>     POTENTIAL_FILE_NAME /home/siyemperumal/GTH_POTENTIALS_5-12-10
>
>     WFN_RESTART_FILE_NAME co2-RESTART.wfn
>
>     &MGRID
>
>       CUTOFF 1600
>
>     &END MGRID
>
>     &QS
>
>       WF_INTERPOLATION ASPC
>
>       EXTRAPOLATION_ORDER 3
>
>     &END QS
>
>     &SCF
>
>      EPS_SCF 1.E-6
>
>      SCF_GUESS RESTART
>
>      MAX_SCF 500
>
>      &OT T
>
>        PRECONDITIONER FULL_SINGLE_INVERSE
>
>        MINIMIZER DIIS
>
>        LINESEARCH 3PNT
>
>      &END OT
>
>     &END SCF
>
>     &XC
>
>       &XC_FUNCTIONAL PBE
>
>       &END XC_FUNCTIONAL
>
>       &VDW_POTENTIAL
>
>          DISPERSION_FUNCTIONAL PAIR_POTENTIAL
>
>          &PAIR_POTENTIAL
>
>             TYPE DFTD3(BJ)
>
>             PARAMETER_FILE_NAME
> /home/siyemperumal/Research/cp2k/package/cp2k/data/dftd3.dat
>
>             REFERENCE_FUNCTIONAL PBE
>
>     &PRINT_DFTD MEDIUM
>
>     &END PRINT_DFTD
>
>          &END PAIR_POTENTIAL
>
>       &END VDW_POTENTIAL
>
>     &END XC
>
>   &PRINT
>
> #Tried the above three combinations
>
>   &END PRINT
>
>   &END DFT
>
>   &SUBSYS
>
>     &CELL
>
>       ABC 12.00 13.00 14.00
>
>     &END CELL
>
>     &TOPOLOGY
>
>     &END TOPOLOGY
>
>     &COORD
>
> C         0.0000153980        0.0000010425        0.0006891492
>
> O         1.1762907217        0.0000004039        0.0006107401
>
> O        -1.1763057650       -0.0000013603        0.0006092107
>
>     &END COORD
>
>     &KIND O
>
>       BASIS_SET DZVP-MOLOPT-GTH
>
>       POTENTIAL GTH-PBE-q6
>
>     &END KIND
>
>     &KIND C
>
>       BASIS_SET DZVP-MOLOPT-GTH
>
>       POTENTIAL GTH-PBE-q4
>
>     &END KIND
>
>   &END SUBSYS
>
> &END FORCE_EVAL
>
> &GLOBAL
>
>   PROJECT co2
>
>   RUN_TYPE ENERGY
>
>   #RUN_TYPE GEO_OPT
>
>   PRINT_LEVEL LOW
>
> &END GLOBAL
>
>  &MOTION
>
>   &GEO_OPT
>
>     MAX_ITER 200
>
>     MAX_FORCE 0.0009725  #0.05 eV/A
>
>     OPTIMIZER BFGS
>
>   &END GEO_OPT
>
>  &END MOTION
>
>
> Related Output that is printed:
>
>
>   Electronic density on regular grids:        -15.9999999999
> 0.0000000001
>
>   Core density on regular grids:               15.9999999994
> -0.0000000006
>
>   Total charge density on r-space grids:       -0.0000000005
>
>   Total charge density g-space grids:          -0.0000000005
>
>
> Thank you for any ideas.
>
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