<div dir="ltr"><div style="color: rgb(0, 0, 0); font-family: Tahoma; font-size: 13.3333px;">Hello CP2K users</div><div style="color: rgb(0, 0, 0); font-family: Tahoma; font-size: 13.3333px;"><br></div><div style="color: rgb(0, 0, 0); font-family: Tahoma; font-size: 13.3333px;">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. <span style="font-size: 13px;">I tried the following print sections:</span></div><div style="color: rgb(0, 0, 0); font-family: Tahoma; font-size: 13.3333px;"><span style="font-size: 13px;"><br></span></div><div style="color: rgb(0, 0, 0); font-family: Tahoma; font-size: 13.3333px;"><font size="1"><span style="font-size: 13px;"><div>1)</div><div>
<p class="p1"><br></p><p class="p1">&PRINT</p>
<p class="p1"> &E_DENSITY_CUBE</p>
<p class="p1"> STRIDE 1</p>
<p class="p1"> &END E_DENSITY_CUBE<br></p>
<p class="p1">&END PRINT</p></div><div><br></div><div>2)<br></div><div> &PRINT<br></div><div><div style="margin-top: 14pt; margin-bottom: 14pt;"> &E_DENSITY_CUBE</div><div style="margin-top: 14pt; margin-bottom: 14pt;"> STRIDE 1</div><div style="margin-top: 14pt; margin-bottom: 14pt;"> TOTAL_DENSITY .TRUE.</div><div style="margin-top: 14pt; margin-bottom: 14pt;"> &END E_DENSITY_CUBE</div><div style="margin-top: 14pt; margin-bottom: 14pt;"> &END PRINT</div><div style="margin-top: 14pt; margin-bottom: 14pt;"><br></div></div><div>3) This one gave wrong results I think (number of electrons estimated from Bader was 0). </div><div> &PRINT<br></div><div><div style="margin-top: 14pt; margin-bottom: 14pt;"> &TOT_DENSITY_CUBE</div><div style="margin-top: 14pt; margin-bottom: 14pt;"> STRIDE 1</div><div style="margin-top: 14pt; margin-bottom: 14pt;"> &END TOT_DENSITY_CUBE</div><div style="margin-top: 14pt; margin-bottom: 14pt;"> &END PRINT</div></div><div style="margin-top: 14pt; margin-bottom: 14pt;">Input file:<br></div><div style="margin-top: 14pt; margin-bottom: 14pt;">
<p class="p1">&FORCE_EVAL</p>
<p class="p1"> METHOD Quickstep</p>
<p class="p1"> &DFT</p>
<p class="p1"> UKS</p>
<p class="p1"> BASIS_SET_FILE_NAME /home/siyemperumal/GTH_BASIS_SETS_5-12-10</p>
<p class="p1"> POTENTIAL_FILE_NAME /home/siyemperumal/GTH_POTENTIALS_5-12-10</p>
<p class="p1"> WFN_RESTART_FILE_NAME co2-RESTART.wfn</p>
<p class="p1"> &MGRID</p>
<p class="p1"> CUTOFF 1600</p>
<p class="p1"> &END MGRID</p>
<p class="p1"> &QS</p>
<p class="p1"> WF_INTERPOLATION ASPC</p>
<p class="p1"> EXTRAPOLATION_ORDER 3</p>
<p class="p1"> &END QS</p>
<p class="p1"> &SCF</p>
<p class="p1"> EPS_SCF 1.E-6</p>
<p class="p1"> SCF_GUESS RESTART</p>
<p class="p1"> MAX_SCF 500</p>
<p class="p1"> &OT T</p>
<p class="p1"> PRECONDITIONER FULL_SINGLE_INVERSE</p>
<p class="p1"> MINIMIZER DIIS</p>
<p class="p1"> LINESEARCH 3PNT</p>
<p class="p1"> &END OT</p>
<p class="p1"> &END SCF</p>
<p class="p1"> &XC</p>
<p class="p1"> &XC_FUNCTIONAL PBE</p>
<p class="p1"> &END XC_FUNCTIONAL</p>
<p class="p1"> &VDW_POTENTIAL</p>
<p class="p1"> DISPERSION_FUNCTIONAL PAIR_POTENTIAL</p>
<p class="p1"> &PAIR_POTENTIAL</p>
<p class="p1"> TYPE DFTD3(BJ)</p>
<p class="p1"> PARAMETER_FILE_NAME /home/siyemperumal/Research/cp2k/package/cp2k/data/dftd3.dat </p>
<p class="p1"> REFERENCE_FUNCTIONAL PBE</p>
<p class="p1"> &PRINT_DFTD MEDIUM</p>
<p class="p1"><span class="Apple-tab-span"> </span> &END PRINT_DFTD</p>
<p class="p1"> &END PAIR_POTENTIAL</p>
<p class="p1"> &END VDW_POTENTIAL</p>
<p class="p1"> &END XC</p>
<p class="p1"> &PRINT</p>
<p class="p1">#Tried the above three combinations</p><p class="p1"> &END PRINT<br></p>
<p class="p1"> &END DFT</p>
<p class="p1"> &SUBSYS</p>
<p class="p1"> &CELL</p>
<p class="p1"> ABC 12.00 13.00 14.00 </p>
<p class="p1"> &END CELL<br></p>
<p class="p1"> &TOPOLOGY</p>
<p class="p1"> &END TOPOLOGY<br></p>
<p class="p1"> &COORD</p>
<p class="p1">C 0.0000153980 0.0000010425 0.0006891492</p>
<p class="p1">O 1.1762907217 0.0000004039 0.0006107401</p>
<p class="p1">O -1.1763057650 -0.0000013603 0.0006092107</p>
<p class="p1"> &END COORD</p>
<p class="p1"> &KIND O<br></p>
<p class="p1"> BASIS_SET DZVP-MOLOPT-GTH </p>
<p class="p1"> POTENTIAL GTH-PBE-q6</p>
<p class="p1"> &END KIND</p>
<p class="p1"> &KIND C</p>
<p class="p1"> BASIS_SET DZVP-MOLOPT-GTH </p>
<p class="p1"> POTENTIAL GTH-PBE-q4</p>
<p class="p1"> &END KIND</p>
<p class="p1"> &END SUBSYS<br></p>
<p class="p1">&END FORCE_EVAL</p>
<p class="p1">&GLOBAL</p>
<p class="p1"> PROJECT co2</p>
<p class="p1"> RUN_TYPE ENERGY </p>
<p class="p1"> #RUN_TYPE GEO_OPT </p>
<p class="p1"> PRINT_LEVEL LOW</p>
<p class="p1">&END GLOBAL</p>
<p class="p1"> &MOTION</p>
<p class="p1"> &GEO_OPT</p>
<p class="p1"> MAX_ITER 200 </p>
<p class="p1"> MAX_FORCE 0.0009725 #0.05 eV/A</p>
<p class="p1"> OPTIMIZER BFGS </p>
<p class="p1"> &END GEO_OPT</p>
<p class="p1"> &END MOTION</p><p class="p1"><br></p><p class="p1">Related Output that is printed:</p><p class="p1"><br></p><p class="p1"> Electronic density on regular grids: -15.9999999999 0.0000000001</p><p class="p1"> Core density on regular grids: 15.9999999994 -0.0000000006</p><p class="p1"> Total charge density on r-space grids: -0.0000000005</p><p class="p1">
</p><p class="p1"> Total charge density g-space grids: -0.0000000005</p><p class="p1"><br></p><p class="p1">Thank you for any ideas. </p></div></span></font></div></div>