<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 class="Apple-tab-span" style="white-space:pre"> </span>METHOD Quickstep</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>&SUBSYS</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>&KIND O</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ELEMENT O</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>BASIS_SET TZV2P-MOLOPT-GTH</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>POTENTIAL GTH-PBE-q6</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>&END KIND<span class="Apple-tab-span" style="white-space:pre"> </span></div><div><span class="Apple-tab-span" style="white-space:pre"> </span>&KIND H</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ELEMENT<span class="Apple-tab-span" style="white-space:pre"> </span>H</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>BASIS_SET TZV2P-MOLOPT-GTH</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>POTENTIAL GTH-PBE-q1</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>&END KIND</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>&KIND C</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ELEMENT C</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>BASIS_SET TZV2P-MOLOPT-GTH</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>POTENTIAL GTH-PBE-q4</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>&END KIND</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>&CELL</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ABC<span class="Apple-tab-span" style="white-space:pre"> </span>8.0<span class="Apple-tab-span" style="white-space:pre"> </span>8.0<span class="Apple-tab-span" style="white-space:pre"> </span>8.0</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>&END CELL</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>&COORD</div><div><span class="Apple-tab-span" style="white-space:pre"> </span> O 2.29129800 -1.18830800 -0.47113100</div><div><span class="Apple-tab-span" style="white-space:pre"> </span> O 0.36340100 -0.54189000 -2.11624300</div><div><span class="Apple-tab-span" style="white-space:pre"> </span> O 0.11560000 2.06897400 -1.26425100</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span> O 0.18463600 -1.95825500 1.32803500</div><div><span class="Apple-tab-span" style="white-space:pre"> </span> O 2.04036400 1.44194800 0.70523000</div><div><span class="Apple-tab-span" style="white-space:pre"> </span> O -0.12580300 0.67826100 2.29573900</div><div><span class="Apple-tab-span" style="white-space:pre"> </span> O -1.88449400 -1.21917500 -0.52771200</div><div><span class="Apple-tab-span" style="white-space:pre"> </span> O -2.10558400 0.92308900 0.18316900</div><div><span class="Apple-tab-span" style="white-space:pre"> </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 class="Apple-tab-span" style="white-space:pre"> </span></div><div> <span class="Apple-tab-span" style="white-space:pre"> </span> C -2.47646900 -0.19279100 -0.17816500</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>&END COORD</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>&END SUBSYS</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>&DFT</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>BASIS_SET_FILE_NAME /share/apps/cp2k/cp2k-2.6.1/data/BASIS_MOLOPT</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>POTENTIAL_FILE_NAME /share/apps/cp2k/cp2k-2.6.1/data/GTH_POTENTIALS</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>MULTIPLICITY 2</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>CHARGE -1</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>&QS</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>EPS_DEFAULT 1.0E-10</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>&END QS</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>&MGRID</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>NGRIDS 4</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>CUTOFF 280</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>REL_CUTOFF 60</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>&END MGRID</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>&XC</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>&XC_FUNCTIONAL PBE</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>&END XC_FUNCTIONAL</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>&END XC</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>&SCF</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>SCF_GUESS ATOMIC</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>EPS_SCF 1.0E-7</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>MAX_SCF 300</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>&DIAGONALIZATION ON</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ALGORITHM STANDARD</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>&END DIAGONALIZATION</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>&MIXING T</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>METHOD BROYDEN_MIXING</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ALPHA 0.4</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>NBROYDEN 8</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>&END MIXING</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>&END SCF</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>&END DFT</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>&PRINT</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>&FORCES ON</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>&END FORCES</div><div><span class="Apple-tab-span" style="white-space:pre"> </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>