<div dir="ltr">Dear Marcella:<div><br></div><div>Thank you very much for your reply. </div><div><br></div><div>I can provide the following input file that I have been using as a template. As I said, when I use a lower pressure, my results coincide with the ones calculated using the other code that my colleague used. When I use a higher pressure, the results are very different. I'm not sure if there is enough information to identify potential problems; however, maybe a more experienced user might see a setting I have used that is not optimal. Thank you.</div><div><br></div><div>
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<p class="p1">&GLOBAL</p>
<p class="p1"><span class="Apple-converted-space"> </span>PROJECT XXX</p>
<p class="p1"><span class="Apple-converted-space"> </span>RUN_TYPE MD</p>
<p class="p1">&END GLOBAL</p>
<p class="p2"><br></p>
<p class="p1">&FORCE_EVAL</p>
<p class="p1"><span class="Apple-converted-space"> </span>STRESS_TENSOR<span class="Apple-converted-space"> </span>ANALYTICAL</p>
<p class="p1"><span class="Apple-converted-space"> </span>METHOD<span class="Apple-converted-space"> </span>Quickstep</p>
<p class="p1"><span class="Apple-converted-space"> </span>&DFT</p>
<p class="p1"><span class="Apple-converted-space"> </span>&PRINT</p>
<p class="p1"><span class="Apple-converted-space"> </span>&MOMENTS</p>
<p class="p1"><span class="Apple-converted-space"> </span>FILENAME = moments</p>
<p class="p1"><span class="Apple-converted-space"> </span>ADD_LAST NUMERIC</p>
<p class="p1"><span class="Apple-converted-space"> </span>PERIODIC TRUE</p>
<p class="p1"><span class="Apple-converted-space"> </span>&EACH</p>
<p class="p1"><span class="Apple-converted-space"> </span>MD 1</p>
<p class="p1"><span class="Apple-converted-space"> </span>&END</p>
<p class="p1"><span class="Apple-converted-space"> </span>&END MOMENTS</p>
<p class="p1"><span class="Apple-converted-space"> </span>&END PRINT</p>
<p class="p2"><br></p>
<p class="p1"><span class="Apple-converted-space"> </span>BASIS_SET_FILE_NAME BASIS_MOLOPT</p>
<p class="p1"><span class="Apple-converted-space"> </span>POTENTIAL_FILE_NAME POTENTIAL_SET</p>
<p class="p2"><br></p>
<p class="p1"><span class="Apple-converted-space"> </span>CHARGE 0</p>
<p class="p1"><span class="Apple-converted-space"> </span>MULTIPLICITY 1</p>
<p class="p2"><br></p>
<p class="p1"><span class="Apple-converted-space"> </span>&MGRID</p>
<p class="p1"><span class="Apple-converted-space"> </span>CUTOFF [Ry] XXX</p>
<p class="p1"><span class="Apple-converted-space"> </span>REL_CUTOFF [Ry] XXX</p>
<p class="p1"><span class="Apple-converted-space"> </span>&END</p>
<p class="p2"><br></p>
<p class="p1"><span class="Apple-converted-space"> </span>&QS</p>
<p class="p1"><span class="Apple-converted-space"> </span>EPS_DEFAULT 1.0E-10</p>
<p class="p1"><span class="Apple-converted-space"> </span>EXTRAPOLATION ASPC</p>
<p class="p1"><span class="Apple-converted-space"> </span>EXTRAPOLATION_ORDER 4</p>
<p class="p1"><span class="Apple-converted-space"> </span>&END QS</p>
<p class="p2"><br></p>
<p class="p1"><span class="Apple-converted-space"> </span>&POISSON</p>
<p class="p1"><span class="Apple-converted-space"> </span>PERIODIC XYZ</p>
<p class="p1"><span class="Apple-converted-space"> </span>&END</p>
<p class="p2"><br></p>
<p class="p1"><span class="Apple-converted-space"> </span>&SCF</p>
<p class="p1"><span class="Apple-converted-space"> </span>SCF_GUESS ATOMIC</p>
<p class="p1"><span class="Apple-converted-space"> </span>MAX_SCF 30</p>
<p class="p1"><span class="Apple-converted-space"> </span>EPS_SCF 1.0E-6</p>
<p class="p1"><span class="Apple-converted-space"> </span>&OT</p>
<p class="p1"><span class="Apple-converted-space"> </span>PRECONDITIONER FULL_SINGLE_INVERSE</p>
<p class="p1"><span class="Apple-converted-space"> </span>MINIMIZER DIIS</p>
<p class="p1"><span class="Apple-converted-space"> </span>&END OT</p>
<p class="p1"><span class="Apple-converted-space"> </span>&OUTER_SCF</p>
<p class="p1"><span class="Apple-converted-space"> </span>MAX_SCF 10</p>
<p class="p1"><span class="Apple-converted-space"> </span>EPS_SCF 1.0E-6</p>
<p class="p1"><span class="Apple-converted-space"> </span>&END</p>
<p class="p1"><span class="Apple-converted-space"> </span>&PRINT</p>
<p class="p1"><span class="Apple-converted-space"> </span>&RESTART OFF</p>
<p class="p1"><span class="Apple-converted-space"> </span>&END</p>
<p class="p1"><span class="Apple-converted-space"> </span>&END</p>
<p class="p1"><span class="Apple-converted-space"> </span>&END SCF</p>
<p class="p2"><br></p>
<p class="p1"><span class="Apple-converted-space"> </span>&XC</p>
<p class="p1"><span class="Apple-converted-space"> </span>&XC_FUNCTIONAL</p>
<p class="p1"><span class="Apple-converted-space"> </span>&PBE</p>
<p class="p1"><span class="Apple-converted-space"> </span>&END</p>
<p class="p1"><span class="Apple-converted-space"> </span>&END XC_FUNCTIONAL</p>
<p class="p1"><span class="Apple-converted-space"> </span>&XC_GRID</p>
<p class="p1"><span class="Apple-converted-space"> </span>XC_DERIV<span class="Apple-converted-space"> </span>SPLINE2_SMOOTH</p>
<p class="p1"><span class="Apple-converted-space"> </span>XC_SMOOTH_RHO NN50</p>
<p class="p1"><span class="Apple-converted-space"> </span>&END XC_GRID</p>
<p class="p1"><span class="Apple-converted-space"> </span>&VDW_POTENTIAL</p>
<p class="p1"><span class="Apple-converted-space"> </span>POTENTIAL_TYPE PAIR_POTENTIAL</p>
<p class="p1"><span class="Apple-converted-space"> </span>&PAIR_POTENTIAL</p>
<p class="p1"><span class="Apple-converted-space"> </span>PARAMETER_FILE_NAME dftd3.dat</p>
<p class="p1"><span class="Apple-converted-space"> </span>TYPE DFTD3</p>
<p class="p1"><span class="Apple-converted-space"> </span>REFERENCE_FUNCTIONAL PBE</p>
<p class="p1"><span class="Apple-converted-space"> </span>R_CUTOFF [angstrom] 16</p>
<p class="p1"><span class="Apple-converted-space"> </span>&END</p>
<p class="p1"><span class="Apple-converted-space"> </span>&END VDW_POTENTIAL</p>
<p class="p1"><span class="Apple-converted-space"> </span>&END XC</p>
<p class="p1"><span class="Apple-converted-space"> </span>&END DFT</p>
<p class="p2"><br></p>
<p class="p1"><span class="Apple-converted-space"> </span>&SUBSYS</p>
<p class="p1"><span class="Apple-converted-space"> </span>&CELL</p>
<p class="p1"><span class="Apple-converted-space"> </span>ABC XXX XXX XXX</p>
<p class="p1"><span class="Apple-converted-space"> </span>&END CELL</p>
<p class="p1"><span class="Apple-converted-space"> </span>&COORD</p>
<p class="p1"><span class="Apple-converted-space"> </span>XXX</p>
<p class="p1"><span class="Apple-converted-space"> </span>&END COORD</p>
<p class="p1"><span class="Apple-converted-space"> </span>&TOPOLOGY</p>
<p class="p1"><span class="Apple-converted-space"> </span>CONNECTIVITY GENERATE</p>
<p class="p1"><span class="Apple-converted-space"> </span>&GENERATE</p>
<p class="p1"><span class="Apple-converted-space"> </span>BONDLENGTH_MAX 7</p>
<p class="p1"><span class="Apple-converted-space"> </span>&END</p>
<p class="p1"><span class="Apple-converted-space"> </span>&END</p>
<p class="p1"><span class="Apple-converted-space"> </span>&KIND H</p>
<p class="p1"><span class="Apple-converted-space"> </span>BASIS_SET DZVP-MOLOPT-SR-GTH</p>
<p class="p1"><span class="Apple-converted-space"> </span>POTENTIAL GTH-NLCC-PBE-q1</p>
<p class="p1"><span class="Apple-converted-space"> </span>&END KIND</p>
<p class="p1"><span class="Apple-converted-space"> </span>&KIND O</p>
<p class="p1"><span class="Apple-converted-space"> </span>BASIS_SET DZVP-MOLOPT-SR-GTH</p>
<p class="p1"><span class="Apple-converted-space"> </span>POTENTIAL GTH-NLCC-PBE-q6</p>
<p class="p1"><span class="Apple-converted-space"> </span>&END KIND</p>
<p class="p1"><span class="Apple-converted-space"> </span>&END SUBSYS</p>
<p class="p1">&END FORCE_EVAL</p>
<p class="p2"><br></p>
<p class="p1">&MOTION</p>
<p class="p1"><span class="Apple-converted-space"> </span>&MD</p>
<p class="p1"><span class="Apple-converted-space"> </span>ENSEMBLE<span class="Apple-converted-space"> </span>NPT_I</p>
<p class="p1"><span class="Apple-converted-space"> </span>TEMPERATURE<span class="Apple-converted-space"> </span>[K] XXX</p>
<p class="p1"><span class="Apple-converted-space"> </span>TIMESTEP [fs] 0.5</p>
<p class="p1"><span class="Apple-converted-space"> </span>STEPS XXX</p>
<p class="p1"><span class="Apple-converted-space"> </span>&THERMOSTAT</p>
<p class="p1"><span class="Apple-converted-space"> </span>&NOSE</p>
<p class="p1"><span class="Apple-converted-space"> </span>LENGTH 3</p>
<p class="p1"><span class="Apple-converted-space"> </span>YOSHIDA 3</p>
<p class="p1"><span class="Apple-converted-space"> </span>TIMECON 1000</p>
<p class="p1"><span class="Apple-converted-space"> </span>MTS 2</p>
<p class="p1"><span class="Apple-converted-space"> </span>&END NOSE</p>
<p class="p1"><span class="Apple-converted-space"> </span>&END THERMOSTAT</p>
<p class="p1"><span class="Apple-converted-space"> </span>&BAROSTAT</p>
<p class="p1"><span class="Apple-converted-space"> </span>PRESSURE XXX</p>
<p class="p1"><span class="Apple-converted-space"> </span>&END BAROSTAT</p>
<p class="p1"><span class="Apple-converted-space"> </span>&END MD</p>
<p class="p1"><span class="Apple-converted-space"> </span>&PRINT</p>
<p class="p1"><span class="Apple-converted-space"> </span>&CELL</p>
<p class="p1"><span class="Apple-converted-space"> </span>&END</p>
<p class="p1"><span class="Apple-converted-space"> </span>&RESTART_HISTORY OFF</p>
<p class="p1"><span class="Apple-converted-space"> </span>&END</p>
<p class="p1"><span class="Apple-converted-space"> </span>&END PRINT</p>
<p class="p1">&END MOTION</p><br>On Wednesday, 4 September 2019 08:06:20 UTC+1, Marcella Iannuzzi wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Dear Ant, <div><br></div><div>There are no particular issues in calculating the dipole moment with cp2k, provided that the right methods and settings are used. </div><div>It is not possible to give any advise with respect to the comparison to other codes without more information. </div><div><br></div><div>Regards</div><div>Marcella</div><div><br>On Tuesday, September 3, 2019 at 6:18:03 PM UTC+2, Ant wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">I would like to repost a question I first asked a few days ago. There were no responses and the question was likely unclear. I hope to have improved it.<div><br></div><div>I would like to use CP2K (Quickstep) to reproduce a predecessor's calculations of the static relative permittivity. He used a different code. So far our results are the same at lower pressure, but differ as pressure increases. I am trying to figure out why this might be happening.</div><div><br></div><div>In CP2K, the calculation involves outputting the dipole moment. Maybe there is someone out there who knows whether CP2K may have advantages or disadvantages as far as calculating the dipole moment compared to other codes? </div><div><span style="font-size:small"><br></span></div><div>I have used the same physical conditions/ensemble, <span style="font-size:small">time step, functional, kinetic energy cutoff, and boundary conditions (periodic) as my predecessor did. He used twice the number of molecules that I'm using and he also used "heavy" water. There's no other information available. I'm a bit of a newbie, so if anyone knows of any other possible source of discrepancy, I would be grateful for any tips. Thank you. </span><br></div><div><br></div></div></blockquote></div></div></blockquote></div></div>