<div dir="auto">Hi Vasant, <div dir="auto"><br><div dir="auto">Multiplicity 1 would mean that you do not have odd number of electrons. So, no need to use LSD option. Check number of electrons in your system. If one unpaired electron is there, use LSD option along with Multiplicity 2.</div><div dir="auto"><br></div><div dir="auto">Regards, </div><div dir="auto">Manjusha Chugh</div><div dir="auto">University of Paderborn </div><br><br><div class="gmail_quote" dir="auto"><div dir="ltr" class="gmail_attr">On Thu, 19 Nov 2020, 09:29 vasanth kumar <<a href="mailto:vasan...@gmail.com">vasan...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi Scott.<div><br></div><div>I am facing the same problem and I added LCD as suggested by Zhendong. But, same error is being displayed. Can u tell exactly where it has to be added. </div><div><br></div><div>I added it like below</div><div><br></div><div><div>&DFT</div><div> CHARGE 0</div><div> <b> LSD</b></div><div> MULTIPLICITY 1</div><div> BASIS_SET_FILE_NAME GTH_BASIS_SETS</div><div> POTENTIAL_FILE_NAME GTH_POTENTIALS</div><div> &QS</div><div> EPS_DEFAULT 1.0E-7</div><div> &END QS</div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Saturday, 5 September 2015 at 21:55:14 UTC+5:30 <a href="mailto:sc...@gmail.com" target="_blank" rel="noreferrer">sc...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><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"></div></div><div class="gmail_extra"><div class="gmail_quote">On Sat, Sep 5, 2015 at 8:16 PM, Zhendong Guo <span dir="ltr"><<a rel="nofollow noreferrer">zhe...@gmail.com</a>></span> wrote:<br></div></div><div class="gmail_extra"><div class="gmail_quote"><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>On Sat, Sep 5, 2015 at 12:53 PM, Kit Tang <span dir="ltr"><<a rel="nofollow noreferrer">sc...@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><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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