Hereafter the full input file:<div><div>&GLOBAL</div><div> PRINT_LEVEL MEDIUM</div><div> PROJECT_NAME ferro-2SePhe</div><div> RUN_TYPE ENERGY</div><div> &END GLOBAL</div><div> &FORCE_EVAL</div><div> METHOD Quickstep</div><div> &DFT</div><div> BASIS_SET_FILE_NAME ./BASIS_TOTAL</div><div> POTENTIAL_FILE_NAME ./GTH_POTENTIALS</div><div> &POISSON </div><div> PERIODIC XY</div><div> POISSON_SOLVER ANALYTIC</div><div> &END POISSON</div><div> UKS .TRUE.</div><div> CHARGE 0</div><div> &MGRID</div><div> CUTOFF 400</div><div> NGRIDS 5</div><div> &END MGRID</div><div> &QS</div><div> METHOD GPW</div><div> EXTRAPOLATION ASPC</div><div> EXTRAPOLATION_ORDER 3</div><div> EPS_DEFAULT 1.0E-14 </div><div> &END QS</div><div> &SCF</div><div> MAX_SCF 200</div><div> EPS_SCF 1.0E-6</div><div> EPS_EIGVAL 1.0E-5</div><div> ADDED_MOS 200 200</div><div> &DIAGONALIZATION T</div><div> ALGORITHM STANDARD</div><div> EPS_ADAPT 0.01</div><div> &END DIAGONALIZATION</div><div> &MIXING T</div><div> METHOD KERKER_MIXING</div><div> ALPHA 0.01 </div><div> BETA 0.5</div><div> NBUFFER 8</div><div> &END MIXING</div><div> &SMEAR</div><div> METHOD FERMI_DIRAC</div><div> ELECTRONIC_TEMPERATURE 2300</div><div> FIXED_MAGNETIC_MOMENT -1 </div><div> &END SMEAR</div><div> &OUTER_SCF</div><div> EPS_SCF 1.0E-6</div><div> MAX_SCF 20</div><div> &END OUTER_SCF</div><div> &END SCF</div><div> &XC</div><div> &XC_FUNCTIONAL PBE</div><div> &END XC_FUNCTIONAL</div><div> &END XC</div><div> &PRINT</div><div> &MULLIKEN SILENT</div><div> &EACH</div><div> MD 1</div><div> &END EACH</div><div> &END MULLIKEN</div><div> &LOWDIN SILENT</div><div> &EACH</div><div> MD 1</div><div> &END EACH</div><div> &END LOWDIN</div><div> &HIRSHFELD SILENT</div><div> &EACH</div><div> MD 1</div><div> &END EACH</div><div> &END HIRSHFELD</div><div> &END PRINT</div><div> &END DFT</div><div> &SUBSYS</div><div> &CELL</div><div> ABC 9.883937007 9.88393700 24.2106</div><div> ALPHA_BETA_GAMMA 90. 90. 70.528796</div><div> PERIODIC XY</div><div> MULTIPLE_UNIT_CELL 1 1 1</div><div> &END CELL</div><div> &COORD</div><div>Fe 4.626403 -3.348886 13.461976</div><div>Fe 5.572628 -5.616388 13.439872</div><div>Fe 6.244745 -7.987400 13.675228</div><div>Fe 7.242535 -10.249260 13.452147</div><div>Fe 7.080245 -3.483382 13.440162</div><div>Fe 7.995668 -5.730201 13.708012</div><div>Fe 8.789522 -8.037283 13.428051</div><div>Fe 9.684971 -10.427353 13.724310</div><div>Fe 9.540090 -3.326815 13.673081</div><div>Fe 10.435203 -5.710777 13.427591</div><div>Fe 11.238753 -8.022583 13.801723</div><div>Fe 12.144882 -10.285382 13.444824</div><div>Fe 12.005340 -3.513975 13.449230</div><div>Fe 12.988178 -5.756174 13.719471</div><div>Fe 13.673168 -8.123846 13.445224</div><div>Fe 14.607956 -10.406279 13.525280</div><div>Fe 3.032956 -2.219337 11.737737</div><div>Fe 3.699123 -4.723066 11.573186</div><div>Fe 4.663018 -6.875230 11.528650</div><div>Fe 5.629965 -9.044254 11.553345</div><div>Fe 5.616049 -2.013223 11.581133</div><div>Fe 6.151275 -4.425108 11.281398</div><div>Fe 7.161676 -6.791059 11.637519</div><div>Fe 8.061378 -9.107635 11.360246</div><div>Fe 7.964844 -2.206255 11.528093</div><div>Fe 8.718141 -4.590678 11.637100</div><div>Fe 9.610697 -6.873355 11.321973</div><div>Fe 10.540918 -9.136954 11.718127</div><div>Fe 10.333226 -2.394967 11.550787</div><div>Fe 11.199801 -4.666953 11.360074</div><div>Fe 12.056742 -6.992848 11.715797</div><div>Fe 13.008969 -9.275023 11.339253</div><div>H 10.556150 -4.871974 6.257395</div><div>C 9.591442 -5.261208 5.907208</div><div>C 8.424051 -4.430660 6.019429</div><div>C 7.096140 -5.025145 6.039648</div><div>C 9.429490 -6.704076 5.770533</div><div>C 8.113729 -7.316944 5.913046</div><div>C 6.955220 -6.472598 6.022637</div><div>H 8.536663 -3.416003 6.411943</div><div>H 6.283076 -4.439294 6.487199</div><div>H 6.029404 -6.901247 6.416162</div><div>H 8.052438 -8.351025 6.274142</div><div>Se 11.070945 -7.882056 5.821031</div><div>H 6.789487 -2.223828 9.070503</div><div>C 5.890608 -2.689216 9.485535</div><div>C 4.721604 -1.850390 9.675486</div><div>C 3.414988 -2.483202 9.797153</div><div>C 5.750465 -4.124847 9.323137</div><div>C 4.445910 -4.741604 9.476956</div><div>C 3.261304 -3.925655 9.666348</div><div>H 4.755464 -0.820948 9.275703</div><div>Se 1.767361 -1.323156 9.814051</div><div>H 2.305157 -4.303586 9.263950</div><div>H 4.313302 -5.743445 9.058606</div><div>H 6.532348 -4.672742 8.791692</div><div>Fe -0.055524 -0.004226 3.898415</div><div>Fe 0.805208 -2.311026 3.871379</div><div>Fe 1.612255 -4.640157 3.917608</div><div>Fe 2.449667 -6.965907 3.940219</div><div>Fe 2.407786 -0.045788 3.872631</div><div>Fe 3.268821 -2.356770 3.912175</div><div>Fe 4.087173 -4.687805 3.855640</div><div>Fe 4.910597 -7.018150 3.883898</div><div>Fe 4.871845 -0.035006 3.917351</div><div>Fe 5.740787 -2.352962 3.854358</div><div>Fe 6.583961 -4.708419 4.075902</div><div>Fe 7.340065 -7.067491 3.927442</div><div>Fe 7.341372 -0.047184 3.936175</div><div>Fe 8.212618 -2.348903 3.886607</div><div>Fe 9.067203 -4.618851 3.924257</div><div>Fe 9.831275 -6.994926 3.844001</div><div>Fe 1.610417 -1.182852 1.950000</div><div>Fe 2.434079 -3.512520 1.950000</div><div>Fe 3.257742 -5.842190 1.950000</div><div>Fe 4.081403 -8.171858 1.950000</div><div>Fe 4.081404 -1.182851 1.950000</div><div>Fe 4.905066 -3.512521 1.950000</div><div>Fe 5.728728 -5.842190 1.950000</div><div>Fe 6.552391 -8.171860 1.950000</div><div>Fe 6.552392 -1.182853 1.950000</div><div>Fe 7.376053 -3.512521 1.950000</div><div>Fe 8.199716 -5.842191 1.950000</div><div>Fe 9.023377 -8.171859 1.950000</div><div>Fe 9.023378 -1.182852 1.950000</div><div>Fe 9.847041 -3.512522 1.950000</div><div>Fe 10.670702 -5.842190 1.950000</div><div>Fe 11.494364 -8.171859 1.950000</div><div> &END COORD</div><div> &TOPOLOGY</div><div> NUMBER_OF_ATOMS 88</div><div> MULTIPLE_UNIT_CELL 1 1 1</div><div> &END TOPOLOGY</div><div> &KIND O</div><div> BASIS_SET DZVP-GTH</div><div> POTENTIAL GTH-PBE-q6</div><div> &END KIND</div><div> &KIND H</div><div> BASIS_SET DZVP-GTH</div><div> POTENTIAL GTH-PBE-q1</div><div> &END KIND</div><div> &KIND C</div><div> BASIS_SET DZVP-GTH</div><div> POTENTIAL GTH-PBE-q4</div><div> &END KIND</div><div> &KIND Fe</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q16</div><div> &END KIND</div><div> &KIND Se</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q6</div><div> &END KIND</div><div> &END SUBSYS</div><div> &END FORCE_EVAL</div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, March 29, 2021 at 5:32:57 PM UTC+2 Michele Cutini 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;"><p>Dear all,</p>
<p>I am studying
the chemisorption of molecules on iron. I would like the total spin of the
system to change, considering there are bonds forming/braking during the
dynamics, thus I switched on the SMEAR keyword. The SCF converges but the final
energy is higher than the very first step… and the wave function seems close
shell.. If I switch off the SMEARING, keeping the MAGNETIZATION fix to a value,
there are no problems. Can anyone help me? Hereafter the SCF part of
the input. </p>
<p>Thanks</p>
<p>Michele</p>
<p>&SCF</p>
<p> MAX_SCF
200</p>
<p> EPS_SCF
1.0E-6</p>
<p>
EPS_EIGVAL 1.0E-5</p>
<p> ADDED_MOS
200 200</p>
<p>
&DIAGONALIZATION T</p>
<p>
ALGORITHM STANDARD</p>
<p>
EPS_ADAPT 0.01</p>
<p> &END
DIAGONALIZATION</p>
<p>
&MIXING T</p>
<p>
METHOD KERKER_MIXING</p>
<p>
ALPHA 0.01 </p>
<p>
BETA 0.5</p>
<p>
NBUFFER 8 </p>
<p> &END
MIXING</p>
<p>
&SMEAR</p>
<p>
METHOD FERMI_DIRAC</p>
<p>
ELECTRONIC_TEMPERATURE 2300 </p>
<p>
FIXED_MAGNETIC_MOMENT -1</p>
<p> &END
SMEAR</p>
<p>
&OUTER_SCF</p>
<p>
EPS_SCF 1.0E-6</p>
<p>
MAX_SCF 20</p>
<p> &END
OUTER_SCF</p>
<p> &END SCF</p>
<p> </p>
<p> </p></blockquote></div>