<br><div>Hi,</div><div>I modified the input by doubling the initial cell (C2/c Z=4) along the b axis and now I have a supercell that contains 8 molecules of pentacarbonyl iron.</div><div>I used the PBE functional instead of LDA and the MOLOPT basis set. I also set EPS_DEFAULT to 10^-10 and EPS_SCF to 10^-9, finally I set all the parameters in the GEO_OPT section to 10^-6.</div><div>However, despite these changes, the calculation still does not converge.</div><div>Did I mistake by chance in the input to double the cell?</div><div>(In &CELL I multiplied the value of side b by two and in &COORD I put all the xyz coordinates of the 88 atoms (8 molecules of Fe(CO)5 contained in the supercell)).</div><div>Or do I have to build an even bigger supercell?</div><div>I attach the input and report below a part of the output:<br></div><div><br></div><div><div> *******************************************************************************</div><div> *** STARTING GEOMETRY OPTIMIZATION ***</div><div> *** CONJUGATE GRADIENTS ***</div><div> *******************************************************************************</div><div><br></div><div> Number of electrons: 528</div><div> Number of occupied orbitals: 264</div><div> Number of molecular orbitals: 264</div><div><br></div><div> Number of orbital functions: 1248</div><div> Number of independent orbital functions: 1248</div><div><br></div><div> Extrapolation method: initial_guess</div><div><br></div><div> Atomic guess: The first density matrix is obtained in terms of atomic orbitals</div><div> and electronic configurations assigned to each atomic kind</div><div><br></div><div> Guess for atomic kind: Fe</div><div><br></div><div> Electronic structure</div><div> Total number of core electrons 10.00</div><div> Total number of valence electrons 16.00</div><div> Total number of electrons 26.00</div><div> Multiplicity not specified</div><div> S [ 2.00 2.00] 2.00 2.00</div><div> P [ 6.00] 6.00</div><div> D 6.00</div><div><br></div><div><br></div><div> *******************************************************************************</div><div> Iteration Convergence Energy [au]</div><div> *******************************************************************************</div><div> 1 14.8249 -106.795406193471</div><div> 2 2.03661 -120.287466467107</div><div> 3 2.46377 -122.352697916379</div><div> 4 0.576092 -122.852545249184</div><div> 5 0.329756E-01 -122.888353225416</div><div> 6 0.623378E-03 -122.888489236999</div><div> 7 0.564325E-04 -122.888489283114</div><div> 8 0.164041E-04 -122.888489283468</div><div> 9 0.106484E-06 -122.888489283501</div><div><br></div><div> Energy components [Hartree] Total Energy :: -122.888489283501</div><div> Band Energy :: -21.752000268978</div><div> Kinetic Energy :: 66.582412286099</div><div> Potential Energy :: -189.470901569599</div><div> Virial (-V/T) :: 2.845659913243</div><div> Core Energy :: -215.392822441651</div><div> XC Energy :: -12.609477201747</div><div> Coulomb Energy :: 105.113810359898</div><div> Total Pseudopotential Energy :: -282.035412197494</div><div> Local Pseudopotential Energy :: -259.215609175121</div><div> Nonlocal Pseudopotential Energy :: -22.819803022372</div><div> Confinement :: 0.601774697437</div><div><br></div><div> Orbital energies State L Occupation Energy[a.u.] Energy[eV]</div><div><br></div><div> 1 0 2.000 -3.491927 -95.020158</div><div> 2 0 2.000 -0.162226 -4.414387</div><div><br></div><div> 1 1 6.000 -2.160435 -58.788434</div><div><br></div><div> 1 2 6.000 -0.246847 -6.717056</div><div><br></div><div><br></div><div> Total Electron Density at R=0: 0.007824</div><div><br></div><div> Guess for atomic kind: C</div><div><br></div><div> Electronic structure</div><div> Total number of core electrons 2.00</div><div> Total number of valence electrons 4.00</div><div> Total number of electrons 6.00</div><div> Multiplicity not specified</div><div> S [ 2.00] 2.00</div><div> P 2.00</div><div><br></div><div><br></div><div> *******************************************************************************</div><div> Iteration Convergence Energy [au]</div><div> *******************************************************************************</div><div> 1 0.427148E-01 -5.227811253113</div><div> 2 0.218489E-01 -5.228672519307</div><div> 3 0.666851E-04 -5.228969180638</div><div> 4 0.102221E-07 -5.228969183366</div><div><br></div><div> Energy components [Hartree] Total Energy :: -5.228969183366</div><div> Band Energy :: -1.112012594120</div><div> Kinetic Energy :: 3.667652954033</div><div> Potential Energy :: -8.896622137400</div><div> Virial (-V/T) :: 2.425699009394</div><div> Core Energy :: -8.354438099696</div><div> XC Energy :: -1.430507543452</div><div> Coulomb Energy :: 4.555976459783</div><div> Total Pseudopotential Energy :: -12.054077133824</div><div> Local Pseudopotential Energy :: -12.576063923110</div><div> Nonlocal Pseudopotential Energy :: 0.521986789286</div><div> Confinement :: 0.319860800937</div><div><br></div><div> Orbital energies State L Occupation Energy[a.u.] Energy[eV]</div><div><br></div><div> 1 0 2.000 -0.418938 -11.399891</div><div><br></div><div> 1 1 2.000 -0.137068 -3.729809</div><div><br></div><div><br></div><div> Total Electron Density at R=0: 0.015856</div><div><br></div><div> Guess for atomic kind: O</div><div><br></div><div> Electronic structure</div><div> Total number of core electrons 2.00</div><div> Total number of valence electrons 6.00</div><div> Total number of electrons 8.00</div><div> Multiplicity not specified</div><div> S [ 2.00] 2.00</div><div> P 4.00</div><div><br></div><div><br></div><div> *******************************************************************************</div><div> Iteration Convergence Energy [au]</div><div> *******************************************************************************</div><div> 1 0.708315 -15.576645311500</div><div> 2 0.608879 -15.587933561584</div><div> 3 0.102828E-01 -15.656849565404</div><div> 4 0.113889E-02 -15.656866888140</div><div> 5 0.434197E-03 -15.656867072159</div><div> 6 0.263771E-03 -15.656867091904</div><div> 7 0.478536E-06 -15.656867103452</div><div><br></div><div> Energy components [Hartree] Total Energy :: -15.656867103452</div><div> Band Energy :: -3.000198112285</div><div> Kinetic Energy :: 11.759971203220</div><div> Potential Energy :: -27.416838306672</div><div> Virial (-V/T) :: 2.331369510426</div><div> Core Energy :: -26.140716385623</div><div> XC Energy :: -3.154051012914</div><div> Coulomb Energy :: 13.637900295084</div><div> Total Pseudopotential Energy :: -37.935781716540</div><div> Local Pseudopotential Energy :: -39.218907440693</div><div> Nonlocal Pseudopotential Energy :: 1.283125724153</div><div> Confinement :: 0.350941276976</div><div><br></div><div> Orbital energies State L Occupation Energy[a.u.] Energy[eV]</div><div><br></div><div> 1 0 2.000 -0.864471 -23.523463</div><div><br></div><div> 1 1 4.000 -0.317814 -8.648154</div><div><br></div><div><br></div><div> Total Electron Density at R=0: 0.000068</div><div> Re-scaling the density matrix to get the right number of electrons</div><div> # Electrons Trace(P) Scaling factor</div><div> 528 527.990 1.000</div><div><br></div><div><br></div><div> SCF WAVEFUNCTION OPTIMIZATION</div><div><br></div><div> Step Update method Time Convergence Total energy Change</div><div> ------------------------------------------------------------------------------</div><div> 1 P_Mix/Diag. 0.40E+00 62.7 1.69092602 -1851.6808675581 -1.85E+03</div><div> 2 P_Mix/Diag. 0.40E+00 104.9 0.91560856 -1853.5283348327 -1.85E+00</div><div> 3 P_Mix/Diag. 0.40E+00 103.7 1.02289324 -1851.8136773239 1.71E+00</div><div> 4 P_Mix/Diag. 0.40E+00 98.2 1.41348942 -1847.7932049729 4.02E+00</div><div> 5 P_Mix/Diag. 0.40E+00 96.7 1.20443292 -1842.5746730660 5.22E+00</div><div> 6 P_Mix/Diag. 0.40E+00 97.4 1.30049803 -1834.8292755631 7.75E+00</div><div> 7 P_Mix/Diag. 0.40E+00 97.5 1.22092629 -1832.8966285502 1.93E+00</div><div> 8 P_Mix/Diag. 0.40E+00 97.1 1.25626273 -1827.5323998647 5.36E+00</div><div> 9 P_Mix/Diag. 0.40E+00 97.2 1.22716656 -1827.9738471293 -4.41E-01</div><div> 10 P_Mix/Diag. 0.40E+00 97.2 1.24788747 -1824.0201462744 3.95E+00</div><div> 11 P_Mix/Diag. 0.40E+00 99.4 1.22972041 -1824.6169634874 -5.97E-01</div><div> 12 P_Mix/Diag. 0.40E+00 100.0 1.24229237 -1822.0246113641 2.59E+00</div><div> 13 P_Mix/Diag. 0.40E+00 96.6 1.23413457 -1822.7804509206 -7.56E-01</div><div> 14 P_Mix/Diag. 0.40E+00 102.0 1.24337481 -1818.2257573281 4.55E+00</div><div> 15 P_Mix/Diag. 0.40E+00 102.2 1.33929099 -1819.0972529629 -8.71E-01</div><div> 16 P_Mix/Diag. 0.40E+00 102.1 1.66323686 -1811.3814811141 7.72E+00</div><div> 17 P_Mix/Diag. 0.40E+00 99.9 1.44700743 -1811.9508178679 -5.69E-01</div><div> 18 P_Mix/Diag. 0.40E+00 101.1 5.36013228 -1801.9699460004 9.98E+00</div><div> 19 P_Mix/Diag. 0.40E+00 100.2 14.77488581 -1750.5158775272 5.15E+01</div><div> 20 P_Mix/Diag. 0.40E+00 101.6 10.91072116 -1436.1218181856 3.14E+02</div><div> 21 P_Mix/Diag. 0.40E+00 102.9 13.21277811 -1394.9166145334 4.12E+01</div><div> 22 P_Mix/Diag. 0.40E+00 98.2 12.00300339 -1325.1212541013 6.98E+01</div><div> 23 P_Mix/Diag. 0.40E+00 98.1 8.68757983 -1302.6763819085 2.24E+01</div><div> 24 P_Mix/Diag. 0.40E+00 95.9 16.63552589 -1285.1428858449 1.75E+01</div><div> 25 P_Mix/Diag. 0.40E+00 96.9 18.20488057 -1212.6433885733 7.25E+01</div><div> 26 P_Mix/Diag. 0.40E+00 96.9 12.35664328 -1111.8052793195 1.01E+02</div><div> 27 P_Mix/Diag. 0.40E+00 98.2 33.06806566 -1337.1684278721 -2.25E+02</div><div> 28 P_Mix/Diag. 0.40E+00 98.2 16.61930989 -1034.4727815068 3.03E+02</div><div> 29 P_Mix/Diag. 0.40E+00 98.8 9.12791551 -1115.0880365726 -8.06E+01</div><div> 30 P_Mix/Diag. 0.40E+00 96.6 14.52402953 -1461.6901199471 -3.47E+02</div><div> 31 P_Mix/Diag. 0.40E+00 101.7 32.04778754 -1392.3294706673 6.94E+01</div><div> 32 P_Mix/Diag. 0.40E+00 98.2 17.17382715 -964.7040633562 4.28E+02</div><div> 33 P_Mix/Diag. 0.40E+00 97.5 31.91519006 -1235.3388640364 -2.71E+02</div><div> 34 P_Mix/Diag. 0.40E+00 100.1 20.69924660 -985.1143873470 2.50E+02</div><div> 35 P_Mix/Diag. 0.40E+00 100.9 25.79642224 -999.7363038951 -1.46E+01</div><div> 36 P_Mix/Diag. 0.40E+00 101.8 38.33198147 -1051.5722739128 -5.18E+01</div><div> 37 P_Mix/Diag. 0.40E+00 101.1 17.94601028 -943.5935470500 1.08E+02</div><div> 38 P_Mix/Diag. 0.40E+00 103.1 80.31329474 -1163.5431903152 -2.20E+02</div><div> 39 P_Mix/Diag. 0.40E+00 99.5 36.76614890 -835.2760980829 3.28E+02</div><div> 40 P_Mix/Diag. 0.40E+00 97.8 19.81123303 -1073.8011620784 -2.39E+02</div><div> 41 P_Mix/Diag. 0.40E+00 96.2 31.01187840 -1051.9119791259 2.19E+01</div><div> 42 P_Mix/Diag. 0.40E+00 97.6 17.39183279 -846.9831106824 2.05E+02</div><div> 43 P_Mix/Diag. 0.40E+00 96.8 24.03408634 -1129.2563041911 -2.82E+02</div><div> 44 P_Mix/Diag. 0.40E+00 95.4 16.90530493 -910.1306525099 2.19E+02</div><div> 45 P_Mix/Diag. 0.40E+00 95.7 59.27570620 -1131.4800219994 -2.21E+02</div><div> 46 P_Mix/Diag. 0.40E+00 97.6 30.02882019 -860.8775491868 2.71E+02</div><div> 47 P_Mix/Diag. 0.40E+00 97.3 17.01555337 -933.2187974271 -7.23E+01</div><div> 48 P_Mix/Diag. 0.40E+00 99.0 35.26329159 -1211.9912170956 -2.79E+02</div><div> 49 P_Mix/Diag. 0.40E+00 98.8 18.66880664 -804.5908610578 4.07E+02</div><div> 50 P_Mix/Diag. 0.40E+00 99.8 23.05648944 -1165.6938452478 -3.61E+02</div><div> 51 P_Mix/Diag. 0.40E+00 100.1 18.28000308 -859.9367249030 3.06E+02</div><div> 52 P_Mix/Diag. 0.40E+00 99.6 23.66008469 -1041.3457288030 -1.81E+02</div><div> 53 P_Mix/Diag. 0.40E+00 100.4 22.11861643 -971.4475072560 6.99E+01</div><div> 54 P_Mix/Diag. 0.40E+00 102.0 16.40678499 -918.7612939608 5.27E+01</div><div> 55 P_Mix/Diag. 0.40E+00 99.7 58.34775622 -1228.9231857448 -3.10E+02</div><div> 56 P_Mix/Diag. 0.40E+00 100.6 27.96182255 -810.5552115589 4.18E+02</div><div> 57 P_Mix/Diag. 0.40E+00 102.5 21.76037575 -1158.2789845268 -3.48E+02</div><div> 58 P_Mix/Diag. 0.40E+00 101.2 22.94670510 -859.8094035901 2.98E+02</div><div> 59 P_Mix/Diag. 0.40E+00 100.5 25.28596991 -967.9594635827 -1.08E+02</div><div> 60 P_Mix/Diag. 0.40E+00 98.1 25.05988117 -971.9374423966 -3.98E+00</div><div> 61 P_Mix/Diag. 0.40E+00 98.0 13.44070904 -912.0768553982 5.99E+01</div><div> 62 P_Mix/Diag. 0.40E+00 97.4 46.75959133 -1225.0185705532 -3.13E+02</div><div> 63 P_Mix/Diag. 0.40E+00 96.3 23.14237412 -799.0353482555 4.26E+02</div><div> 64 P_Mix/Diag. 0.40E+00 97.0 20.62323300 -1180.7020991927 -3.82E+02</div><div> 65 P_Mix/Diag. 0.40E+00 97.1 23.55555111 -884.8111282719 2.96E+02</div><div> 66 P_Mix/Diag. 0.40E+00 102.4 24.20461551 -943.2449315052 -5.84E+01</div><div> 67 P_Mix/Diag. 0.40E+00 97.9 23.40294593 -976.0677604109 -3.28E+01</div><div> 68 P_Mix/Diag. 0.40E+00 99.3 11.06519571 -902.6105618312 7.35E+01</div><div> 69 P_Mix/Diag. 0.40E+00 100.3 57.53271386 -1292.1019352485 -3.89E+02</div><div> 70 P_Mix/Diag. 0.40E+00 99.2 27.39194427 -859.3231449036 4.33E+02</div><div> 71 P_Mix/Diag. 0.40E+00 100.5 30.70054471 -1172.1215599654 -3.13E+02</div><div> 72 P_Mix/Diag. 0.40E+00 101.9 27.19461440 -954.6060695234 2.18E+02</div><div> 73 P_Mix/Diag. 0.40E+00 104.0 24.02562309 -925.2962626414 2.93E+01</div><div> 74 P_Mix/Diag. 0.40E+00 102.4 56.53403632 -1027.3554004412 -1.02E+02</div><div> 75 P_Mix/Diag. 0.40E+00 100.5 24.80098770 -922.4786081760 1.05E+02</div><div> 76 P_Mix/Diag. 0.40E+00 98.1 64.14930634 -1183.5887565546 -2.61E+02</div><div> 77 P_Mix/Diag. 0.40E+00 96.5 31.67544217 -862.6067421481 3.21E+02</div><div> 78 P_Mix/Diag. 0.40E+00 98.0 20.26283157 -1142.7381930936 -2.80E+02</div><div> 79 P_Mix/Diag. 0.40E+00 95.3 31.01402812 -947.6284938342 1.95E+02</div><div> 80 P_Mix/Diag. 0.40E+00 95.9 23.77409716 -908.9230914378 3.87E+01</div><div> 81 P_Mix/Diag. 0.40E+00 97.7 23.84615164 -1064.0101803204 -1.55E+02</div><div> 82 P_Mix/Diag. 0.40E+00 99.5 11.25709918 -919.7549446962 1.44E+02</div><div> 83 P_Mix/Diag. 0.40E+00 96.1 45.26275480 -1246.9030665712 -3.27E+02</div><div> 84 P_Mix/Diag. 0.40E+00 97.1 24.45558940 -816.3139885235 4.31E+02</div><div> 85 P_Mix/Diag. 0.40E+00 98.6 19.36050278 -1085.2679225233 -2.69E+02</div><div> 86 P_Mix/Diag. 0.40E+00 97.1 38.62693630 -1049.2946714099 3.60E+01</div><div> 87 P_Mix/Diag. 0.40E+00 100.2 21.51755196 -840.5690565649 2.09E+02</div><div> 88 P_Mix/Diag. 0.40E+00 101.2 21.99078821 -1066.2780932869 -2.26E+02</div><div> 89 P_Mix/Diag. 0.40E+00 102.0 10.74427656 -892.3558279894 1.74E+02</div><div> 90 P_Mix/Diag. 0.40E+00 101.4 51.37315652 -1231.5382917367 -3.39E+02</div><div> 91 P_Mix/Diag. 0.40E+00 101.8 26.72278034 -825.0355016352 4.07E+02</div><div> 92 P_Mix/Diag. 0.40E+00 102.5 17.33755788 -1094.6337011870 -2.70E+02</div><div> 93 P_Mix/Diag. 0.40E+00 101.3 42.09998983 -1084.7522524272 9.88E+00</div><div> 94 P_Mix/Diag. 0.40E+00 99.4 20.44362626 -856.8792234441 2.28E+02</div><div> 95 P_Mix/Diag. 0.40E+00 96.7 22.38018358 -1096.1064504797 -2.39E+02</div><div> 96 P_Mix/Diag. 0.40E+00 95.4 10.89486027 -868.0550739178 2.28E+02</div><div> 97 P_Mix/Diag. 0.40E+00 97.1 53.29467002 -1197.7300238728 -3.30E+02</div><div> 98 P_Mix/Diag. 0.40E+00 96.8 27.80027985 -795.0907375629 4.03E+02</div><div> 99 P_Mix/Diag. 0.40E+00 102.8 14.35694411 -1096.3682527208 -3.01E+02</div><div> 100 P_Mix/Diag. 0.40E+00 100.6 35.80110189 -1135.3741412955 -3.90E+01</div><div> 101 P_Mix/Diag. 0.40E+00 100.4 19.81139096 -875.5256510285 2.60E+02</div><div> 102 P_Mix/Diag. 0.40E+00 102.9 22.75624724 -1116.3541827784 -2.41E+02</div><div> 103 P_Mix/Diag. 0.40E+00 97.8 11.11886225 -894.5904055750 2.22E+02</div><div> 104 P_Mix/Diag. 0.40E+00 100.0 51.80956888 -1188.7262862865 -2.94E+02</div><div> 105 P_Mix/Diag. 0.40E+00 99.5 26.08561112 -816.4883844255 3.72E+02</div><div> 106 P_Mix/Diag. 0.40E+00 97.3 14.20610318 -1081.8377752873 -2.65E+02</div><div> 107 P_Mix/Diag. 0.40E+00 98.5 33.66786187 -1159.0609364273 -7.72E+01</div><div> 108 P_Mix/Diag. 0.40E+00 98.4 18.33644970 -871.7220495279 2.87E+02</div><div> 109 P_Mix/Diag. 0.40E+00 98.5 23.00560669 -1118.3105782284 -2.47E+02</div><div> 110 P_Mix/Diag. 0.40E+00 97.1 11.20743010 -872.5451841925 2.46E+02</div><div> 111 P_Mix/Diag. 0.40E+00 96.7 65.62905561 -1238.9527674375 -3.66E+02</div><div> 112 P_Mix/Diag. 0.40E+00 95.7 32.82823036 -826.6879860593 4.12E+02</div><div> 113 P_Mix/Diag. 0.40E+00 97.3 19.38725959 -1069.1230989736 -2.42E+02</div><div> 114 P_Mix/Diag. 0.40E+00 96.8 44.05441053 -1064.0691519896 5.05E+00</div><div> 115 P_Mix/Diag. 0.40E+00 97.1 21.80973421 -823.0198435086 2.41E+02</div><div> 116 P_Mix/Diag. 0.40E+00 98.1 24.43896596 -1077.3956558775 -2.54E+02</div><div> 117 P_Mix/Diag. 0.40E+00 99.0 12.34308471 -867.4388990297 2.10E+02</div><div> 118 P_Mix/Diag. 0.40E+00 98.7 87.75237500 -1218.4938729448 -3.51E+02</div><div> 119 P_Mix/Diag. 0.40E+00 98.4 42.45927820 -882.0255822316 3.36E+02</div><div> 120 P_Mix/Diag. 0.40E+00 99.0 22.48035977 -1034.2700212223 -1.52E+02</div><div> 121 P_Mix/Diag. 0.40E+00 99.4 31.62997437 -1086.0436209964 -5.18E+01</div><div> 122 P_Mix/Diag. 0.40E+00 95.8 17.74546462 -839.4765661623 2.47E+02</div><div> 123 P_Mix/Diag. 0.40E+00 97.6 37.47067790 -1107.0880120993 -2.68E+02</div><div> 124 P_Mix/Diag. 0.40E+00 98.1 18.14715773 -898.5309040155 2.09E+02</div><div> 125 P_Mix/Diag. 0.40E+00 98.1 37.95382684 -1076.9081598424 -1.78E+02</div><div> 126 P_Mix/Diag. 0.40E+00 95.6 21.35246371 -949.1274613873 1.28E+02</div><div> 127 P_Mix/Diag. 0.40E+00 97.2 16.45524120 -959.4569479527 -1.03E+01</div><div> 128 P_Mix/Diag. 0.40E+00 98.0 33.52162195 -1207.1859894609 -2.48E+02</div><div> 129 P_Mix/Diag. 0.40E+00 98.1 18.03581293 -820.8095617582 3.86E+02</div><div> 130 P_Mix/Diag. 0.40E+00 96.5 24.32217110 -1169.5026175257 -3.49E+02</div><div> 131 P_Mix/Diag. 0.40E+00 97.1 18.41300418 -864.2056309297 3.05E+02</div><div> 132 P_Mix/Diag. 0.40E+00 98.3 24.88125411 -1017.9233010706 -1.54E+02</div><div> 133 P_Mix/Diag. 0.40E+00 98.0 21.63608416 -983.4173091982 3.45E+01</div><div> 134 P_Mix/Diag. 0.40E+00 96.3 14.46172571 -919.4776228422 6.39E+01</div><div> 135 P_Mix/Diag. 0.40E+00 96.3 55.53616574 -1230.4687549313 -3.11E+02</div><div> 136 P_Mix/Diag. 0.40E+00 97.5 26.72883699 -823.9104763529 4.07E+02</div><div> 137 P_Mix/Diag. 0.40E+00 98.1 21.99264748 -1166.1687536714 -3.42E+02</div><div> 138 P_Mix/Diag. 0.40E+00 95.3 21.90205040 -894.1451754196 2.72E+02</div><div> 139 P_Mix/Diag. 0.40E+00 96.0 24.64821764 -941.0486213079 -4.69E+01</div><div> 140 P_Mix/Diag. 0.40E+00 96.6 23.59007469 -1009.4650250052 -6.84E+01</div><div> 141 P_Mix/Diag. 0.40E+00 95.5 11.19653600 -910.3270098712 9.91E+01</div><div> 142 P_Mix/Diag. 0.40E+00 99.4 35.12338189 -1243.7468433805 -3.33E+02</div><div> 143 P_Mix/Diag. 0.40E+00 97.0 19.22011435 -785.0286929800 4.59E+02</div><div> 144 P_Mix/Diag. 0.40E+00 96.3 22.88174741 -1156.3171428551 -3.71E+02</div><div> 145 P_Mix/Diag. 0.40E+00 96.7 28.52534682 -881.8826315770 2.74E+02</div><div> 146 P_Mix/Diag. 0.40E+00 97.0 24.83395145 -895.2961402888 -1.34E+01</div><div> 147 P_Mix/Diag. 0.40E+00 95.7 23.30075503 -1019.2035119347 -1.24E+02</div><div> 148 P_Mix/Diag. 0.40E+00 97.7 11.05468470 -910.4546396591 1.09E+02</div><div> 149 P_Mix/Diag. 0.40E+00 95.8 42.72608972 -1253.4781387895 -3.43E+02</div><div> 150 P_Mix/Diag. 0.40E+00 96.3 23.08051794 -791.7513269410 4.62E+02</div><div> 151 P_Mix/Diag. 0.40E+00 96.0 20.39854372 -1159.8896868165 -3.68E+02</div><div> 152 P_Mix/Diag. 0.40E+00 96.5 26.49778812 -928.4568627257 2.31E+02</div><div> 153 P_Mix/Diag. 0.40E+00 97.4 21.61417357 -887.6815489935 4.08E+01</div><div> 154 P_Mix/Diag. 0.40E+00 97.7 23.28419341 -1034.7510821646 -1.47E+02</div><div> 155 P_Mix/Diag. 0.40E+00 96.8 11.10357402 -899.4608692489 1.35E+02</div><div> 156 P_Mix/Diag. 0.40E+00 96.7 51.85070315 -1231.9506855794 -3.32E+02</div><div> 157 P_Mix/Diag. 0.40E+00 96.7 26.44245406 -794.7318377126 4.37E+02</div><div> 158 P_Mix/Diag. 0.40E+00 95.9 18.95863693 -1153.9898143475 -3.59E+02</div><div> 159 P_Mix/Diag. 0.40E+00 98.2 32.18559018 -992.7458612110 1.61E+02</div><div> 160 P_Mix/Diag. 0.40E+00 100.0 21.65239287 -876.6226186752 1.16E+02</div><div> 161 P_Mix/Diag. 0.40E+00 95.5 22.98451693 -1060.1059192849 -1.83E+02</div><div> 162 P_Mix/Diag. 0.40E+00 98.6 11.05631984 -906.7147780665 1.53E+02</div><div> 163 P_Mix/Diag. 0.40E+00 98.0 48.33439880 -1243.3470399355 -3.37E+02</div><div> 164 P_Mix/Diag. 0.40E+00 100.1 25.56369641 -803.4049706786 4.40E+02</div><div> 165 P_Mix/Diag. 0.40E+00 98.8 17.61519964 -1132.2676782900 -3.29E+02</div><div> 166 P_Mix/Diag. 0.40E+00 100.8 39.39491035 -1051.0428153931 8.12E+01</div><div> 167 P_Mix/Diag. 0.40E+00 96.9 21.92704671 -870.7920195518 1.80E+02</div><div> 168 P_Mix/Diag. 0.40E+00 99.4 23.32414374 -1069.7753085390 -1.99E+02</div><div> 169 P_Mix/Diag. 0.40E+00 96.9 11.24971181 -908.1992907564 1.62E+02</div><div> 170 P_Mix/Diag. 0.40E+00 98.1 51.78341035 -1236.7988323693 -3.29E+02</div><div> 171 P_Mix/Diag. 0.40E+00 97.9 27.03970382 -811.5864348553 4.25E+02</div><div> 172 P_Mix/Diag. 0.40E+00 97.0 17.89861734 -1086.4687449891 -2.75E+02</div><div> 173 P_Mix/Diag. 0.40E+00 97.3 37.70174179 -1061.8461784396 2.46E+01</div><div> 174 P_Mix/Diag. 0.40E+00 96.7 20.55630156 -847.6131641385 2.14E+02</div><div> 175 P_Mix/Diag. 0.40E+00 96.8 22.09380119 -1084.0439963398 -2.36E+02</div><div> 176 P_Mix/Diag. 0.40E+00 95.8 10.81042483 -860.5045599545 2.24E+02</div><div> 177 P_Mix/Diag. 0.40E+00 98.8 52.88756469 -1195.0593479107 -3.35E+02</div><div> 178 P_Mix/Diag. 0.40E+00 97.4 27.64745391 -799.4990141057 3.96E+02</div><div> 179 P_Mix/Diag. 0.40E+00 97.5 17.31963976 -1106.4093184512 -3.07E+02</div><div> 180 P_Mix/Diag. 0.40E+00 99.3 37.72008781 -1083.9979032916 2.24E+01</div><div> 181 P_Mix/Diag. 0.40E+00 97.8 19.48954723 -878.9588267277 2.05E+02</div><div> 182 P_Mix/Diag. 0.40E+00 97.8 22.77592349 -1096.6259150752 -2.18E+02</div><div> 183 P_Mix/Diag. 0.40E+00 98.4 11.09666704 -889.0690481572 2.08E+02</div><div> 184 P_Mix/Diag. 0.40E+00 100.2 49.28010195 -1185.1296448309 -2.96E+02</div><div> 185 P_Mix/Diag. 0.40E+00 99.5 26.07064171 -807.0850496218 3.78E+02</div><div> 186 P_Mix/Diag. 0.40E+00 100.2 16.92229569 -1106.9693792364 -3.00E+02</div><div> 187 P_Mix/Diag. 0.40E+00 98.7 39.92314751 -1071.4952514972 3.55E+01</div><div> 188 P_Mix/Diag. 0.40E+00 97.2 20.38155575 -878.4704928595 1.93E+02</div><div> 189 P_Mix/Diag. 0.40E+00 96.5 22.91798216 -1083.3149090979 -2.05E+02</div><div> 190 P_Mix/Diag. 0.40E+00 96.5 11.09445855 -916.2470022630 1.67E+02</div><div> 191 P_Mix/Diag. 0.40E+00 96.3 52.40347024 -1239.1045876382 -3.23E+02</div><div> 192 P_Mix/Diag. 0.40E+00 95.8 27.81493643 -818.7601021872 4.20E+02</div><div> 193 P_Mix/Diag. 0.40E+00 97.1 17.07280948 -1096.8032139955 -2.78E+02</div><div> 194 P_Mix/Diag. 0.40E+00 96.0 40.81129504 -1082.0573735074 1.47E+01</div><div> 195 P_Mix/Diag. 0.40E+00 95.8 20.34092813 -857.7832270641 2.24E+02</div><div> 196 P_Mix/Diag. 0.40E+00 96.9 22.32731258 -1095.3944780182 -2.38E+02</div><div> 197 P_Mix/Diag. 0.40E+00 97.3 10.90936723 -867.8418310606 2.28E+02</div><div> 198 P_Mix/Diag. 0.40E+00 97.8 52.73079495 -1197.6914219998 -3.30E+02</div><div> 199 P_Mix/Diag. 0.40E+00 99.4 27.49056462 -795.7733320720 4.02E+02</div><div> 200 P_Mix/Diag. 0.40E+00 100.5 14.74518526 -1096.3153384410 -3.01E+02</div><div> 201 P_Mix/Diag. 0.40E+00 101.0 38.80524677 -1127.3284544486 -3.10E+01</div><div> 202 P_Mix/Diag. 0.40E+00 102.1 19.95344422 -879.8809078868 2.47E+02</div><div> 203 P_Mix/Diag. 0.40E+00 103.8 22.76182497 -1116.3238782556 -2.36E+02</div><div> 204 P_Mix/Diag. 0.40E+00 101.2 11.11757729 -893.1723120553 2.23E+02</div><div> 205 P_Mix/Diag. 0.40E+00 100.8 52.77243506 -1188.3421359044 -2.95E+02</div><div> 206 P_Mix/Diag. 0.40E+00 100.7 26.08211235 -816.6670557902 3.72E+02</div><div> 207 P_Mix/Diag. 0.40E+00 99.2 14.25935556 -1081.1342523156 -2.64E+02</div><div> 208 P_Mix/Diag. 0.40E+00 99.1 33.51671576 -1158.7480585940 -7.76E+01</div><div> 209 P_Mix/Diag. 0.40E+00 98.7 18.31922308 -871.9899526035 2.87E+02</div><div> 210 P_Mix/Diag. 0.40E+00 98.3 22.98128847 -1118.2179284490 -2.46E+02</div><div> 211 P_Mix/Diag. 0.40E+00 99.7 11.20498379 -873.0843896459 2.45E+02</div><div> 212 P_Mix/Diag. 0.40E+00 95.1 64.76941918 -1234.9852140197 -3.62E+02</div><div> 213 P_Mix/Diag. 0.40E+00 100.0 32.45023417 -822.5316092032 4.12E+02</div><div> 214 P_Mix/Diag. 0.40E+00 99.4 19.11349914 -1075.9518671995 -2.53E+02</div><div> 215 P_Mix/Diag. 0.40E+00 97.9 43.83614505 -1075.9052811544 4.66E-02</div><div> 216 P_Mix/Diag. 0.40E+00 98.8 21.73594696 -831.1490343055 2.45E+02</div><div> 217 P_Mix/Diag. 0.40E+00 97.1 23.14663205 -1087.9675843673 -2.57E+02</div><div> 218 P_Mix/Diag. 0.40E+00 98.9 11.73901359 -874.7903004860 2.13E+02</div><div> 219 P_Mix/Diag. 0.40E+00 97.9 78.24342687 -1192.5158957229 -3.18E+02</div><div> 220 P_Mix/Diag. 0.40E+00 99.7 38.71624789 -817.9093767680 3.75E+02</div><div> 221 P_Mix/Diag. 0.40E+00 98.3 21.15140928 -1018.9025214041 -2.01E+02</div><div> 222 P_Mix/Diag. 0.40E+00 98.1 38.34288084 -1149.2244612837 -1.30E+02</div><div> 223 P_Mix/Diag. 0.40E+00 97.6 20.28993271 -825.1728532594 3.24E+02</div><div> 224 P_Mix/Diag. 0.40E+00 97.4 23.70649458 -1123.4235028708 -2.98E+02</div><div> 225 P_Mix/Diag. 0.40E+00 97.7 11.81476765 -859.5988312202 2.64E+02</div><div> 226 P_Mix/Diag. 0.40E+00 98.0 31.42550563 -1221.2317964554 -3.62E+02</div><div> 227 P_Mix/Diag. 0.40E+00 97.2 19.49819969 -933.8789257217 2.87E+02</div><div> 228 P_Mix/Diag. 0.40E+00 98.1 17.87283388 -1012.0518290875 -7.82E+01</div><div> 229 P_Mix/Diag. 0.40E+00 98.0 56.72650081 -1154.1250708120 -1.42E+02</div><div> 230 P_Mix/Diag. 0.40E+00 100.0 27.36226064 -807.0742560965 3.47E+02</div><div> 231 P_Mix/Diag. 0.40E+00 100.6 22.11925333 -1142.6196427376 -3.36E+02</div><div> 232 P_Mix/Diag. 0.40E+00 102.9 13.10044550 -850.7979577263 2.92E+02</div><div> 233 P_Mix/Diag. 0.40E+00 102.5 60.30493694 -1132.9797284904 -2.82E+02</div><div> 234 P_Mix/Diag. 0.40E+00 102.9 31.15409644 -834.6236263149 2.98E+02</div><div> 235 P_Mix/Diag. 0.40E+00 103.6 15.51660776 -959.9625401973 -1.25E+02</div><div> 236 P_Mix/Diag. 0.40E+00 99.2 38.99433728 -1220.7633762007 -2.61E+02</div><div> 237 P_Mix/Diag. 0.40E+00 97.7 20.16385947 -830.2019189221 3.91E+02</div><div> 238 P_Mix/Diag. 0.40E+00 98.6 22.77711329 -1177.7307552645 -3.48E+02</div><div> 239 P_Mix/Diag. 0.40E+00 96.7 15.97802379 -881.7114314148 2.96E+02</div><div> 240 P_Mix/Diag. 0.40E+00 97.0 25.33006438 -1056.4447125183 -1.75E+02</div><div> 241 P_Mix/Diag. 0.40E+00 98.3 42.10315845 -927.2894306230 1.29E+02</div><div> 242 P_Mix/Diag. 0.40E+00 98.0 18.28678357 -931.5072979346 -4.22E+00</div><div> 243 P_Mix/Diag. 0.40E+00 97.2 46.60186459 -1219.8051910978 -2.88E+02</div><div> 244 P_Mix/Diag. 0.40E+00 96.7 23.56963381 -815.0397919155 4.05E+02</div><div> 245 P_Mix/Diag. 0.40E+00 97.5 22.20346113 -1172.7696305137 -3.58E+02</div><div> 246 P_Mix/Diag. 0.40E+00 97.6 19.82352223 -878.3989108752 2.94E+02</div><div> 247 P_Mix/Diag. 0.40E+00 97.6 45.08615493 -1048.4788751056 -1.70E+02</div><div> 248 P_Mix/Diag. 0.40E+00 96.7 30.44647676 -993.0197281219 5.55E+01</div><div> 249 P_Mix/Diag. 0.40E+00 97.3 17.79172438 -917.2567849516 7.58E+01</div><div> 250 P_Mix/Diag. 0.40E+00 96.1 48.75376149 -1200.3528428921 -2.83E+02</div><div> 251 P_Mix/Diag. 0.40E+00 96.3 23.69503201 -793.7497071293 4.07E+02</div><div> 252 P_Mix/Diag. 0.40E+00 97.4 21.95553378 -1145.6032813331 -3.52E+02</div><div> 253 P_Mix/Diag. 0.40E+00 96.2 38.03323687 -896.7793321383 2.49E+02</div><div> 254 P_Mix/Diag. 0.40E+00 95.9 25.25104518 -955.9091167439 -5.91E+01</div><div> 255 P_Mix/Diag. 0.40E+00 97.1 23.63381200 -996.6516142650 -4.07E+01</div><div> 256 P_Mix/Diag. 0.40E+00 97.6 13.83859878 -911.0735420978 8.56E+01</div><div> 257 P_Mix/Diag. 0.40E+00 96.7 68.67574089 -1233.8573555137 -3.23E+02</div><div> 258 P_Mix/Diag. 0.40E+00 97.3 31.74069431 -812.6888717700 4.21E+02</div><div> 259 P_Mix/Diag. 0.40E+00 95.9 21.06207656 -1136.9012668149 -3.24E+02</div><div> 260 P_Mix/Diag. 0.40E+00 98.7 29.95853333 -933.7068307891 2.03E+02</div><div> 261 P_Mix/Diag. 0.40E+00 97.4 24.12628025 -873.4409303622 6.03E+01</div><div> 262 P_Mix/Diag. 0.40E+00 98.0 23.36458436 -1034.0621101862 -1.61E+02</div><div> 263 P_Mix/Diag. 0.40E+00 97.3 12.20733174 -900.5467424928 1.34E+02</div><div> 264 P_Mix/Diag. 0.40E+00 97.2 46.97197035 -1230.3069518724 -3.30E+02</div><div> 265 P_Mix/Diag. 0.40E+00 99.2 24.31911296 -801.1766241399 4.29E+02</div><div> 266 P_Mix/Diag. 0.40E+00 98.8 19.37157269 -1127.6037909096 -3.26E+02</div><div> 267 P_Mix/Diag. 0.40E+00 99.2 38.90634632 -976.1453804543 1.51E+02</div><div> 268 P_Mix/Diag. 0.40E+00 98.7 22.02783441 -875.9114616287 1.00E+02</div><div> 269 P_Mix/Diag. 0.40E+00 100.0 23.25967956 -1045.5061031449 -1.70E+02</div><div> 270 P_Mix/Diag. 0.40E+00 98.9 11.20239364 -903.0492143564 1.42E+02</div><div> 271 P_Mix/Diag. 0.40E+00 100.9 55.28912234 -1251.8164990852 -3.49E+02</div><div> 272 P_Mix/Diag. 0.40E+00 100.5 28.25262859 -797.9065458854 4.54E+02</div><div> 273 P_Mix/Diag. 0.40E+00 103.7 17.81092337 -1129.6855558578 -3.32E+02</div><div> 274 P_Mix/Diag. 0.40E+00 104.0 37.49112643 -1041.2092735401 8.85E+01</div><div> 275 P_Mix/Diag. 0.40E+00 101.8 21.82778389 -871.8048612001 1.69E+02</div><div> 276 P_Mix/Diag. 0.40E+00 103.5 23.07273707 -1069.6977429739 -1.98E+02</div><div> 277 P_Mix/Diag. 0.40E+00 99.6 11.15719347 -892.6777804895 1.77E+02</div><div> 278 P_Mix/Diag. 0.40E+00 97.0 55.40276856 -1199.2438090379 -3.07E+02</div><div> 279 P_Mix/Diag. 0.40E+00 99.8 28.66796423 -801.0559779926 3.98E+02</div><div> 280 P_Mix/Diag. 0.40E+00 99.3 17.62940096 -1126.5427122480 -3.25E+02</div><div> 281 P_Mix/Diag. 0.40E+00 100.3 41.87172750 -1065.3229743732 6.12E+01</div><div> 282 P_Mix/Diag. 0.40E+00 100.1 21.35136376 -871.9246647736 1.93E+02</div><div> 283 P_Mix/Diag. 0.40E+00 96.2 23.36924083 -1074.9897309855 -2.03E+02</div><div> 284 P_Mix/Diag. 0.40E+00 100.0 11.24984392 -906.8454308390 1.68E+02</div><div> 285 P_Mix/Diag. 0.40E+00 98.2 56.07469411 -1247.8500119442 -3.41E+02</div><div> 286 P_Mix/Diag. 0.40E+00 96.1 29.44999514 -816.4175279935 4.31E+02</div><div> 287 P_Mix/Diag. 0.40E+00 98.8 17.75235653 -1087.9247857738 -2.72E+02</div><div> 288 P_Mix/Diag. 0.40E+00 100.1 35.47297532 -1047.5502720444 4.04E+01</div><div> 289 P_Mix/Diag. 0.40E+00 98.4 20.85623425 -842.2586588867 2.05E+02</div><div> 290 P_Mix/Diag. 0.40E+00 95.5 22.67408867 -1073.0843407892 -2.31E+02</div><div> 291 P_Mix/Diag. 0.40E+00 101.9 10.94722146 -860.3065908793 2.13E+02</div><div> 292 P_Mix/Diag. 0.40E+00 104.4 54.21481607 -1193.6159069033 -3.33E+02</div><div> 293 P_Mix/Diag. 0.40E+00 99.7 27.38232795 -792.2533438689 4.01E+02</div><div> 294 P_Mix/Diag. 0.40E+00 103.1 16.99902606 -1114.6982782222 -3.22E+02</div><div> 295 P_Mix/Diag. 0.40E+00 100.2 41.24936495 -1065.7493384422 4.89E+01</div><div> 296 P_Mix/Diag. 0.40E+00 97.3 20.66030037 -876.2511279178 1.89E+02</div><div> 297 P_Mix/Diag. 0.40E+00 102.7 22.76848352 -1079.0180419796 -2.03E+02</div><div> 298 P_Mix/Diag. 0.40E+00 99.6 11.17073523 -894.7854932575 1.84E+02</div><div> 299 P_Mix/Diag. 0.40E+00 102.2 52.05827833 -1215.6511319679 -3.21E+02</div><div> 300 P_Mix/Diag. 0.40E+00 98.3 27.88498962 -801.1240827513 4.15E+02</div><div><br></div><div> Leaving inner SCF loop after reaching 300 steps.</div><div><br></div><div><br></div><div> Electronic density on regular grids: -527.9999997528 0.0000002472</div><div> Core density on regular grids: 527.9999999790 -0.0000000210</div><div> Total charge density on r-space grids: 0.0000002262</div><div> Total charge density g-space grids: 0.0000002262</div><div><br></div><div> Overlap energy of the core charge distribution: 0.00014062616239</div><div> Self energy of the core charge distribution: -3799.25452676640361</div><div> Core Hamiltonian energy: 1439.87930656668232</div><div> Hartree energy: 1853.46940742339507</div><div> Exchange-correlation energy: -295.21841060112149</div><div><br></div><div> Total energy: -801.12408275128553</div><div><br></div><div> *** WARNING in qs_scf.F:576 :: SCF run NOT converged ***</div></div><div><br></div><div><br></div><div>Thanks</div><div><br></div><div><br></div><div>Alberto</div>