<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"> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+uns...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>.<span class=""><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="http://groups.google.com/group/cp2k" target="_blank">http://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> </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> </font></span></div><div class="HOEnZb"><div class="h5"> <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/B_KAPSzVdb0/unsubscribe" target="_blank">https://groups.google.com/d/topic/cp2k/B_KAPSzVdb0/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="http://groups.google.com/group/cp2k" target="_blank">http://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> </div></div></blockquote></div><br></div>