<div dir="ltr">Dear CP2K Community,<div><br></div><div>There is a new set of LnPP1 GTH pseudopotential and the associated basis sets (developed at PNNL) available in the standard CP2K distribution. </div><div>I have two questions:</div><div><br></div><div>1. Pseudopotentials contained in <span style="font-variant-ligatures: no-common-ligatures; color: rgb(0, 0, 0); font-family: Menlo; font-size: 11px;">LnPP1_POTENTIALS are slightly different from the one contained in the </span><span style="font-variant-ligatures: no-common-ligatures; color: rgb(0, 0, 0); font-family: Menlo; font-size: 11px;">GTH_POTENTIALS</span><span class="Apple-converted-space" style="font-variant-ligatures: no-common-ligatures; color: rgb(0, 0, 0); font-family: Menlo; font-size: 11px;"> file.</span></div><div><span class="Apple-converted-space" style="font-variant-ligatures: no-common-ligatures; color: rgb(0, 0, 0); font-family: Menlo; font-size: 11px;">For example, for Pr in two cases we have:</span></div><div><span class="Apple-converted-space" style="color: rgb(0, 0, 0); font-family: Menlo; font-size: 11px;"><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;">//inside </span><span style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: 13px;"> </span><span style="font-variant-ligatures: no-common-ligatures;">LnPP1_POTENTIALS</span><span style="font-variant-ligatures: no-common-ligatures;"> </span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;">Pr GTH-PBE-q13 </span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;">4 6 0 3</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;">0.532486240 2<span class="Apple-converted-space">  </span>18.514048206 <span class="Apple-converted-space">  </span>-0.582682182</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;">4</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;">0.524682347 2 <span class="Apple-converted-space">  </span>1.598493376<span class="Apple-converted-space">    </span>0.440830770</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">                              </span>-1.719989118</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;">0.461080992 2 <span class="Apple-converted-space">  </span>0.890293235<span class="Apple-converted-space">    </span>0.917885701</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">                              </span>-1.989243896</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;">0.571698543 1 <span class="Apple-converted-space">  </span>0.017967543</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;">0.301480737 1 -17.898484476</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><br></span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;">//inside </span><span style="font-variant-ligatures: no-common-ligatures;">GTH_POTENTIALS</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;">Pr GTH-PBE-q13 GTH-PBE</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">    </span>4<span class="Apple-converted-space">    </span>6<span class="Apple-converted-space">    </span>0<span class="Apple-converted-space">    </span>3</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">     </span>0.53188976<span class="Apple-converted-space">    </span>2<span class="Apple-converted-space">    </span>16.83551414<span class="Apple-converted-space">    </span>-0.43235649</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">    </span>4</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">     </span>0.52415103<span class="Apple-converted-space">    </span>2<span class="Apple-converted-space">    </span>-0.50975406 <span class="Apple-converted-space">    </span>1.84037783</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">                                       </span>-2.37591756</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">     </span>0.48546735<span class="Apple-converted-space">    </span>2<span class="Apple-converted-space">    </span>-0.98189616 <span class="Apple-converted-space">    </span>1.60445908</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">                                       </span>-1.89842158</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">     </span>0.71653344<span class="Apple-converted-space">    </span>1 <span class="Apple-converted-space">    </span>0.05575046</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"></span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">     </span>0.29937329<span class="Apple-converted-space">    </span>1 <span class="Apple-converted-space">  </span>-17.49550069</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><br></span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures;">I understand that the second set is referred to as LnPP0. Is this correct?</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><br></span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;">2. In case of heavier Ln, these two pseudopotentials have different cores. For example, for Ho we have</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;">//inside </span><span style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: 13px;"> </span><span style="font-variant-ligatures: no-common-ligatures;">LnPP1_POTENTIALS</span><span style="font-variant-ligatures: no-common-ligatures;"> </span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;">Ho GTH-PBE-q31</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;">4 6 10 11</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;">0.500000000 1<span class="Apple-converted-space">  </span>-7.070002029</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;">4</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;">0.242339356 2 237.963483100 -257.518622800</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">                             </span>293.321138600</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;">0.261022150 2 434.742743633 -250.778942067</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">                             </span>168.922458067</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;">0.259084819 1 -13.212357286</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;">0.183863195 1 -33.334176813</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><br></span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="s1">//inside </span>GTH_POTENTIALS<br></span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;">Ho GTH-PBE-q21 GTH-PBE</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">    </span>4<span class="Apple-converted-space">    </span>6<span class="Apple-converted-space">    </span>0 <span class="Apple-converted-space">  </span>11</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">     </span>0.51034519<span class="Apple-converted-space">    </span>2<span class="Apple-converted-space">    </span>17.00694728<span class="Apple-converted-space">    </span>-1.14166376</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">    </span>4</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">     </span>0.43408065<span class="Apple-converted-space">    </span>2<span class="Apple-converted-space">    </span>-2.64595349 <span class="Apple-converted-space">    </span>4.10374692</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">                                       </span>-5.29791449</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">     </span>0.43159817<span class="Apple-converted-space">    </span>2<span class="Apple-converted-space">    </span>-3.06100899 <span class="Apple-converted-space">    </span>2.73161511</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">                                       </span>-3.23209058</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">     </span>0.45020006<span class="Apple-converted-space">    </span>1<span class="Apple-converted-space">    </span>-0.82014316</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">     </span>0.25514026<span class="Apple-converted-space">    </span>1 <span class="Apple-converted-space">  </span>-25.40966658</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><br></span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;">I understand I should use </span><span style="font-variant-ligatures: no-common-ligatures;">LnPP1_POTENTIALS</span><span style="font-variant-ligatures: no-common-ligatures;"> with </span><span style="font-variant-ligatures: no-common-ligatures;">BASIS_MOLOPT_LnPP1. </span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures;">Which basis sets should be used with the second set of pseudopotentials contained in </span><span style="font-variant-ligatures: no-common-ligatures;">GTH_POTENTIALS? I could not find any other basis sets for Ln in the standard distribution.</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures;"><br></span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures;">3. Finally, are there any </span><span style="font-variant-ligatures: no-common-ligatures;">pseudopotentials for Ln, in which f electrons are included in the core?</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures;"><br></span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures;">Thank you,</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures;">Slava</span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><br></span></p><p class="p1" style="font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; line-height: normal;"><br></p></span></div></div>