<div dir="ltr">Hi Zhendong,<div><br></div><div>Thanks for your suggestion.</div><div>It's work.</div><div><br></div><div>Rgds</div><div>Alfred</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Sep 5, 2015 at 8:16 PM, Zhendong Guo <span dir="ltr"><<a href="mailto:zhendon...@gmail.com" target="_blank">zhendon...@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Alfred<div>    You make a very very small mistake. Nowadays, the total number of electrons in your system is  even. So should add "LSD"  command into your input file. Please Put "LSD" after "CHARGE -1". Everything will be fine. Best regards.</div><div>zhendong</div></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="h5">On Sat, Sep 5, 2015 at 12:53 PM, Kit Tang <span dir="ltr"><<a href="mailto:scott...@gmail.com" target="_blank">scott...@gmail.com</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5"><div dir="ltr">Dear Expert,<div><br></div><div>I'm a newbie to CP2K, just started to learn about MD last week.</div><div><br></div><div>I'm constructing an input for radical anion CO2. (single point calculation)</div><div>however, i got this error "Use the LSD option for an odd number of electrons"</div><div><br></div><div><div>&GLOBAL</div><div>  PROJECT co2-6w</div><div>  RUN_TYPE ENERGY_FORCE</div><div>  PRINT_LEVEL LOW</div><div>&END GLOBAL</div><div>&FORCE_EVAL</div><div><span style="white-space:pre-wrap">        </span>METHOD Quickstep</div><div><span style="white-space:pre-wrap"> </span>&SUBSYS</div><div><span style="white-space:pre-wrap">              </span>&KIND O</div><div><span style="white-space:pre-wrap">                      </span>ELEMENT O</div><div><span style="white-space:pre-wrap">                        </span>BASIS_SET TZV2P-MOLOPT-GTH</div><div><span style="white-space:pre-wrap">                       </span>POTENTIAL GTH-PBE-q6</div><div><span style="white-space:pre-wrap">             </span>&END KIND<span style="white-space:pre-wrap">           </span></div><div><span style="white-space:pre-wrap">         </span>&KIND H</div><div><span style="white-space:pre-wrap">                      </span>ELEMENT<span style="white-space:pre-wrap"> </span>H</div><div><span style="white-space:pre-wrap">                        </span>BASIS_SET TZV2P-MOLOPT-GTH</div><div><span style="white-space:pre-wrap">                       </span>POTENTIAL GTH-PBE-q1</div><div><span style="white-space:pre-wrap">             </span>&END KIND</div><div><span style="white-space:pre-wrap">            </span>&KIND C</div><div><span style="white-space:pre-wrap">                      </span>ELEMENT C</div><div><span style="white-space:pre-wrap">                        </span>BASIS_SET TZV2P-MOLOPT-GTH</div><div><span style="white-space:pre-wrap">                       </span>POTENTIAL GTH-PBE-q4</div><div><span style="white-space:pre-wrap">             </span>&END KIND</div><div><span style="white-space:pre-wrap">            </span>&CELL</div><div><span style="white-space:pre-wrap">                </span>ABC<span style="white-space:pre-wrap">     </span>8.0<span style="white-space:pre-wrap">     </span>8.0<span style="white-space:pre-wrap">     </span>8.0</div><div><span style="white-space:pre-wrap">              </span>&END CELL</div><div><span style="white-space:pre-wrap">            </span>&COORD</div><div><span style="white-space:pre-wrap">               </span> O                  2.29129800   -1.18830800   -0.47113100</div><div><span style="white-space:pre-wrap">            </span> O                  0.36340100   -0.54189000   -2.11624300</div><div><span style="white-space:pre-wrap">            </span> O                  0.11560000    2.06897400   -1.26425100</div><div> <span style="white-space:pre-wrap">         </span> O                  0.18463600   -1.95825500    1.32803500</div><div><span style="white-space:pre-wrap">           </span> O                  2.04036400    1.44194800    0.70523000</div><div><span style="white-space:pre-wrap">          </span> O                 -0.12580300    0.67826100    2.29573900</div><div><span style="white-space:pre-wrap">           </span> O                 -1.88449400   -1.21917500   -0.52771200</div><div><span style="white-space:pre-wrap">             </span> O                 -2.10558400    0.92308900    0.18316900</div><div><span style="white-space:pre-wrap">           </span> H                  1.60817400   -0.97433800   -1.16834000</div><div>                 H                  2.98547000   -1.68509900   -0.90611900</div><div>                 H                 -0.44547000   -0.87949700   -1.68917300</div><div>                 H                  0.29416800    0.42859200   -1.99445000</div><div>                 H                 -0.68834500    1.86302000   -0.75927800</div><div>                 H                  0.83356900    2.02229400   -0.60641600</div><div>                 H                  0.98596400   -1.83704500    0.79754000</div><div>                 H                 -0.54600000   -1.86021900    0.69414700</div><div>                 H                  1.36730700    1.25002700    1.38629600</div><div>                 H                  2.31400700    0.56982900    0.38640600</div><div>                 H                 -0.85915200    0.90354400    1.70135400</div><div>                 H                 -0.02622800   -0.28151100    2.16433600<span style="white-space:pre-wrap">             </span></div><div> <span style="white-space:pre-wrap">               </span> C                 -2.47646900   -0.19279100   -0.17816500</div><div><span style="white-space:pre-wrap">             </span>&END COORD</div><div><span style="white-space:pre-wrap">   </span>&END SUBSYS</div><div><span style="white-space:pre-wrap">  </span>&DFT</div><div><span style="white-space:pre-wrap">         </span>BASIS_SET_FILE_NAME  /share/apps/cp2k/cp2k-2.6.1/data/BASIS_MOLOPT</div><div><span style="white-space:pre-wrap">              </span>POTENTIAL_FILE_NAME  /share/apps/cp2k/cp2k-2.6.1/data/GTH_POTENTIALS</div><div><span style="white-space:pre-wrap">            </span>MULTIPLICITY 2</div><div><span style="white-space:pre-wrap">           </span>CHARGE -1</div><div><span style="white-space:pre-wrap">                </span>&QS</div><div><span style="white-space:pre-wrap">                  </span>EPS_DEFAULT 1.0E-10</div><div><span style="white-space:pre-wrap">              </span>&END QS</div><div><span style="white-space:pre-wrap">              </span>&MGRID</div><div><span style="white-space:pre-wrap">                       </span>NGRIDS 4</div><div><span style="white-space:pre-wrap">                 </span>CUTOFF 280</div><div><span style="white-space:pre-wrap">                       </span>REL_CUTOFF 60</div><div><span style="white-space:pre-wrap">            </span>&END MGRID</div><div><span style="white-space:pre-wrap">           </span>&XC</div><div><span style="white-space:pre-wrap">                  </span>&XC_FUNCTIONAL PBE</div><div><span style="white-space:pre-wrap">                   </span>&END XC_FUNCTIONAL</div><div><span style="white-space:pre-wrap">           </span>&END XC</div><div><span style="white-space:pre-wrap">              </span>&SCF</div><div><span style="white-space:pre-wrap">                 </span>SCF_GUESS ATOMIC</div><div><span style="white-space:pre-wrap">                 </span>EPS_SCF 1.0E-7</div><div><span style="white-space:pre-wrap">                   </span>MAX_SCF 300</div><div><span style="white-space:pre-wrap">                      </span>&DIAGONALIZATION ON</div><div><span style="white-space:pre-wrap">                          </span>ALGORITHM STANDARD</div><div><span style="white-space:pre-wrap">                       </span>&END DIAGONALIZATION</div><div><span style="white-space:pre-wrap">                 </span>&MIXING T</div><div><span style="white-space:pre-wrap">                            </span>METHOD BROYDEN_MIXING</div><div><span style="white-space:pre-wrap">                            </span>ALPHA 0.4</div><div><span style="white-space:pre-wrap">                                </span>NBROYDEN 8</div><div><span style="white-space:pre-wrap">                       </span>&END MIXING</div><div><span style="white-space:pre-wrap">          </span>&END SCF</div><div><span style="white-space:pre-wrap">     </span>&END DFT</div><div><span style="white-space:pre-wrap">     </span>&PRINT</div><div><span style="white-space:pre-wrap">               </span>&FORCES ON</div><div><span style="white-space:pre-wrap">           </span>&END FORCES</div><div><span style="white-space:pre-wrap">  </span>&END PRINT</div><div>&END FORCE_EVAL</div><div><br></div><div>Im not sure if i did it correctly. Please correct me if i were wrong.</div></div><div><br></div><div>Rgds</div><div>Alfred</div></div></div></div><span><font color="#888888">

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</span></font></span></blockquote></div><span class="HOEnZb"><font color="#888888"><br><br clear="all"><div><br></div>-- <br><div><div dir="ltr">Zhendong Guo <div><div>Phone: <a href="tel:%2B41786943316" value="+41786943316" target="_blank">+41786943316</a></div><div>Email:  <a href="mailto:zhendon...@gmail.com" target="_blank">zhendon...@gmail.com</a></div><div>            <a href="mailto:zhendo...@epfl.ch" target="_blank">zhendo...@epfl.ch</a>-------------------------------------------------------------------------------------------------</div></div></div></div>
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