<p dir="ltr">Thank you for the idea. Will dig deeper into this.</p>
<div class="gmail_quote">On Jun 11, 2016 8:36 AM, "Matt W" <<a href="mailto:MattWa...@gmail.com">MattWa...@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi,<div><br></div><div>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.</div><div><br></div><div>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).</div><div><br></div><div>Matt <br><br>On Friday, June 10, 2016 at 11:21:35 PM UTC+1, Satish Kumar wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><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 (<a href="http://theory.cm.utexas.edu/henkelman/code/bader/" rel="nofollow" target="_blank">http://theory.cm.utexas.edu/henkelman/code/bader/</a>). 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><br></p><p>&PRINT</p>
<p> &E_DENSITY_CUBE</p>
<p> STRIDE 1</p>
<p> &END E_DENSITY_CUBE<br></p>
<p>&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>&FORCE_EVAL</p>
<p> METHOD Quickstep</p>
<p> &DFT</p>
<p> UKS</p>
<p> BASIS_SET_FILE_NAME /home/siyemperumal/GTH_BASIS_SETS_5-12-10</p>
<p> POTENTIAL_FILE_NAME /home/siyemperumal/GTH_POTENTIALS_5-12-10</p>
<p> WFN_RESTART_FILE_NAME co2-RESTART.wfn</p>
<p> &MGRID</p>
<p> CUTOFF 1600</p>
<p> &END MGRID</p>
<p> &QS</p>
<p> WF_INTERPOLATION ASPC</p>
<p> EXTRAPOLATION_ORDER 3</p>
<p> &END QS</p>
<p> &SCF</p>
<p> EPS_SCF 1.E-6</p>
<p> SCF_GUESS RESTART</p>
<p> MAX_SCF 500</p>
<p> &OT T</p>
<p> PRECONDITIONER FULL_SINGLE_INVERSE</p>
<p> MINIMIZER DIIS</p>
<p> LINESEARCH 3PNT</p>
<p> &END OT</p>
<p> &END SCF</p>
<p> &XC</p>
<p> &XC_FUNCTIONAL PBE</p>
<p> &END XC_FUNCTIONAL</p>
<p> &VDW_POTENTIAL</p>
<p> DISPERSION_FUNCTIONAL PAIR_POTENTIAL</p>
<p> &PAIR_POTENTIAL</p>
<p> TYPE DFTD3(BJ)</p>
<p> PARAMETER_FILE_NAME /home/siyemperumal/Research/cp2k/package/cp2k/data/dftd3.dat </p>
<p> REFERENCE_FUNCTIONAL PBE</p>
<p> &PRINT_DFTD MEDIUM</p>
<p><span> </span> &END PRINT_DFTD</p>
<p> &END PAIR_POTENTIAL</p>
<p> &END VDW_POTENTIAL</p>
<p> &END XC</p>
<p> &PRINT</p>
<p>#Tried the above three combinations</p><p> &END PRINT<br></p>
<p> &END DFT</p>
<p> &SUBSYS</p>
<p> &CELL</p>
<p> ABC 12.00 13.00 14.00 </p>
<p> &END CELL<br></p>
<p> &TOPOLOGY</p>
<p> &END TOPOLOGY<br></p>
<p> &COORD</p>
<p>C 0.0000153980 0.0000010425 0.0006891492</p>
<p>O 1.1762907217 0.0000004039 0.0006107401</p>
<p>O -1.1763057650 -0.0000013603 0.0006092107</p>
<p> &END COORD</p>
<p> &KIND O<br></p>
<p> BASIS_SET DZVP-MOLOPT-GTH </p>
<p> POTENTIAL GTH-PBE-q6</p>
<p> &END KIND</p>
<p> &KIND C</p>
<p> BASIS_SET DZVP-MOLOPT-GTH </p>
<p> POTENTIAL GTH-PBE-q4</p>
<p> &END KIND</p>
<p> &END SUBSYS<br></p>
<p>&END FORCE_EVAL</p>
<p>&GLOBAL</p>
<p> PROJECT co2</p>
<p> RUN_TYPE ENERGY </p>
<p> #RUN_TYPE GEO_OPT </p>
<p> PRINT_LEVEL LOW</p>
<p>&END GLOBAL</p>
<p> &MOTION</p>
<p> &GEO_OPT</p>
<p> MAX_ITER 200 </p>
<p> MAX_FORCE 0.0009725 #0.05 eV/A</p>
<p> OPTIMIZER BFGS </p>
<p> &END GEO_OPT</p>
<p> &END MOTION</p><p><br></p><p>Related Output that is printed:</p><p><br></p><p> Electronic density on regular grids: -15.9999999999 0.0000000001</p><p> Core density on regular grids: 15.9999999994 -0.0000000006</p><p> Total charge density on r-space grids: -0.0000000005</p><p>
</p><p> Total charge density g-space grids: -0.0000000005</p><p><br></p><p>Thank you for any ideas. </p></div></span></font></div></div></blockquote></div></div>
<p></p>
-- <br>
You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br>
To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/q75YaO3Z4ro/unsubscribe" target="_blank">https://groups.google.com/d/topic/cp2k/q75YaO3Z4ro/unsubscribe</a>.<br>
To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp2k+uns...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>.<br>
To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br>
Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank">https://groups.google.com/group/cp2k</a>.<br>
For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>.<br>
</blockquote></div>