Printing Core Charges for Bader analysis

Matt W MattWa... at gmail.com
Sat Jun 11 14:36:02 CEST 2016


Hi,

I've never tried this.  I think you would have to run a GAPW calculation 
(all electron) to get core electrons explicitly into the calculation. The 
you would have to use your second type of print statement with 
total_density added.

Pseudopotential calculations don't have a model of the frozen core density 
like PAWs do, so you can't get this from a GPW calculation easily (You 
could maybe hack it somehow by changing the sign of the nuclear charge or 
something in a TOTAL_DENSITY_CUBE run).

Matt 

On Friday, June 10, 2016 at 11:21:35 PM UTC+1, Satish Kumar 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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