Printing Core Charges for Bader analysis

Satish Kumar satis... at gmail.com
Sat Jun 11 00:21:35 CEST 2016


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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