<div dir="ltr">Dear All,<div><br></div><div>I am trying to do non-periodic GAPW calculation on Fe atom using Ahlrichs-def2-QZVP basis set. I have specified the multiplicity as 5 (4 unpaired electrons, 2*S+1 = 5) in the &DFT section. Why does the output say:</div><div><br></div><div>
<p class="p1"><span class="s1"> Multiplicity not specified</span></p>
<p class="p1"><span class="s1"> S 2.00 2.00 2.00 2.00</span></p>
<p class="p1"><span class="s1"> P 6.00 6.00</span></p>
<p class="p1"><span class="s1"> D 6.00</span></p><p class="p1"><span class="s1">---------</span></p><p class="p1"><span class="s1"> Integrated absolute spin density : 2.9072369397</span></p><p class="p1"><span class="s1"> Ideal and single determinant S**2 : 6.000000 6.014181</span></p><p class="p2"><span class="s1"> </span></p><p class="p2"><span class="s1"> </span></p><p class="p1"><span class="s1"> MULLIKEN POPULATION ANALYSIS </span></p><p class="p2"><span class="s1"> </span></p><p class="p1"><span class="s1"> # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment</span></p><p class="p1"><span class="s1"> 1 Fe 1 15.000000 11.000000 0.000000 4.000000</span></p><p class="p1"><span class="s1">
</span></p><p class="p1"><span class="s1"> # Total charge and spin 15.000000 11.000000 0.000000 4.000000</span></p><p class="p1"><span class="s1"><br></span></p><p class="p1"><span class="s1"><br></span></p><p class="p1"><span class="s1">What am I doing wrong? Please help. This is how my input looks like:</span></p><p class="p1"><span class="s1"><br></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7">&GLOBAL</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> PROJECT Fe_12</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> RUN_TYPE ENERGY</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> PRINT_LEVEL MEDIUM</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> WALLTIME 86400</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7">&END GLOBAL</font></span></p><p class="p2"><font size="1" face="courier new, monospace" color="#674ea7"><span class="s1"></span><br></font></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7">&FORCE_EVAL</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> METHOD Quickstep</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> &DFT</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> BASIS_SET_FILE_NAME /share/apps/cp2k/cp2k/tests/QS/EMSL_BASIS_SETS</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> POTENTIAL_FILE_NAME /share/apps/cp2k/cp2k/tests/QS/POTENTIAL</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> CHARGE 0</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> MULTIPLICITY 5</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> UKS T</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> &MGRID</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> CUTOFF 400</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> REL_CUTOFF 60</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> &END MGRID</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> &QS</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> METHOD GAPW</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> EPS_DEFAULT 1.0E-12</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> &END QS</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> &SCF</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> MAX_SCF 500</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> &OUTER_SCF</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> EPS_SCF 1.0E-6</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> MAX_SCF 60</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> &END OUTER_SCF</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> &END SCF</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> &POISSON</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> PERIODIC NONE</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> PSOLVER WAVELET</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> &END POISSON</font></span></p><p class="p2"><font size="1" face="courier new, monospace" color="#674ea7"><span class="s1"></span></font></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> &XC</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> &XC_FUNCTIONAL PBE</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> &END XC_FUNCTIONAL</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> &XC_GRID</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> XC_SMOOTH_RHO NN10</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> XC_DERIV SPLINE2_SMOOTH</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> &END XC_GRID</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> &END XC</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> &END DFT</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> &SUBSYS</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> &CELL</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> ABC 7.00 7.00 7.00</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> PERIODIC NONE</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> &END CELL</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> &COORD</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> Fe 0.0000 0.0000 0.0000</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> &END COORD</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> &TOPOLOGY</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> &CENTER_COORDINATES</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> &END</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> &END</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> &KIND Fe</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> BASIS_SET Ahlrichs-def2-QZVP</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> POTENTIAL ALL</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> &END KIND</font></span></p><p class="p2"><font size="1" face="courier new, monospace" color="#674ea7"><span class="s1"></span></font></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7"> &END SUBSYS</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7">
</font></span></p><p class="p1"><span class="s1"><font size="1" face="courier new, monospace" color="#674ea7">&END FORCE_EVAL</font></span></p></div></div>