[CP2K-user] [CP2K:15083] convergence problem
Thomas Kühne
tku... at gmail.com
Mon Apr 5 21:50:01 UTC 2021
Dear Alberto,
please also consider the other comments made by Marcella:
"The diagonalization should work, but probably with a smaller ALPHA parameter.
However, OT with a proper preconditioner should be more efficient in this case.“
With ALPHA equal to 0.4 you have no chance to ever converge your SCF.
Please look out for previous mailing list entries and read the HOWTOs at
cp2k.org regarding mixing when using diagonalization, or the OT minimizer.
Best,
Thomas
> Am 05.04.2021 um 23:09 schrieb alberto <albesan... at gmail.com>:
>
>
> Hi,
> 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.
> 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.
> However, despite these changes, the calculation still does not converge.
> Did I mistake by chance in the input to double the cell?
> (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)).
> Or do I have to build an even bigger supercell?
> I attach the input and report below a part of the output:
>
> *******************************************************************************
> *** STARTING GEOMETRY OPTIMIZATION ***
> *** CONJUGATE GRADIENTS ***
> *******************************************************************************
>
> Number of electrons: 528
> Number of occupied orbitals: 264
> Number of molecular orbitals: 264
>
> Number of orbital functions: 1248
> Number of independent orbital functions: 1248
>
> Extrapolation method: initial_guess
>
> Atomic guess: The first density matrix is obtained in terms of atomic orbitals
> and electronic configurations assigned to each atomic kind
>
> Guess for atomic kind: Fe
>
> Electronic structure
> Total number of core electrons 10.00
> Total number of valence electrons 16.00
> Total number of electrons 26.00
> Multiplicity not specified
> S [ 2.00 2.00] 2.00 2.00
> P [ 6.00] 6.00
> D 6.00
>
>
> *******************************************************************************
> Iteration Convergence Energy [au]
> *******************************************************************************
> 1 14.8249 -106.795406193471
> 2 2.03661 -120.287466467107
> 3 2.46377 -122.352697916379
> 4 0.576092 -122.852545249184
> 5 0.329756E-01 -122.888353225416
> 6 0.623378E-03 -122.888489236999
> 7 0.564325E-04 -122.888489283114
> 8 0.164041E-04 -122.888489283468
> 9 0.106484E-06 -122.888489283501
>
> Energy components [Hartree] Total Energy :: -122.888489283501
> Band Energy :: -21.752000268978
> Kinetic Energy :: 66.582412286099
> Potential Energy :: -189.470901569599
> Virial (-V/T) :: 2.845659913243
> Core Energy :: -215.392822441651
> XC Energy :: -12.609477201747
> Coulomb Energy :: 105.113810359898
> Total Pseudopotential Energy :: -282.035412197494
> Local Pseudopotential Energy :: -259.215609175121
> Nonlocal Pseudopotential Energy :: -22.819803022372
> Confinement :: 0.601774697437
>
> Orbital energies State L Occupation Energy[a.u.] Energy[eV]
>
> 1 0 2.000 -3.491927 -95.020158
> 2 0 2.000 -0.162226 -4.414387
>
> 1 1 6.000 -2.160435 -58.788434
>
> 1 2 6.000 -0.246847 -6.717056
>
>
> Total Electron Density at R=0: 0.007824
>
> Guess for atomic kind: C
>
> Electronic structure
> Total number of core electrons 2.00
> Total number of valence electrons 4.00
> Total number of electrons 6.00
> Multiplicity not specified
> S [ 2.00] 2.00
> P 2.00
>
>
> *******************************************************************************
> Iteration Convergence Energy [au]
> *******************************************************************************
> 1 0.427148E-01 -5.227811253113
> 2 0.218489E-01 -5.228672519307
> 3 0.666851E-04 -5.228969180638
> 4 0.102221E-07 -5.228969183366
>
> Energy components [Hartree] Total Energy :: -5.228969183366
> Band Energy :: -1.112012594120
> Kinetic Energy :: 3.667652954033
> Potential Energy :: -8.896622137400
> Virial (-V/T) :: 2.425699009394
> Core Energy :: -8.354438099696
> XC Energy :: -1.430507543452
> Coulomb Energy :: 4.555976459783
> Total Pseudopotential Energy :: -12.054077133824
> Local Pseudopotential Energy :: -12.576063923110
> Nonlocal Pseudopotential Energy :: 0.521986789286
> Confinement :: 0.319860800937
>
> Orbital energies State L Occupation Energy[a.u.] Energy[eV]
>
> 1 0 2.000 -0.418938 -11.399891
>
> 1 1 2.000 -0.137068 -3.729809
>
>
> Total Electron Density at R=0: 0.015856
>
> Guess for atomic kind: O
>
> Electronic structure
> Total number of core electrons 2.00
> Total number of valence electrons 6.00
> Total number of electrons 8.00
> Multiplicity not specified
> S [ 2.00] 2.00
> P 4.00
>
>
> *******************************************************************************
> Iteration Convergence Energy [au]
> *******************************************************************************
> 1 0.708315 -15.576645311500
> 2 0.608879 -15.587933561584
> 3 0.102828E-01 -15.656849565404
> 4 0.113889E-02 -15.656866888140
> 5 0.434197E-03 -15.656867072159
> 6 0.263771E-03 -15.656867091904
> 7 0.478536E-06 -15.656867103452
>
> Energy components [Hartree] Total Energy :: -15.656867103452
> Band Energy :: -3.000198112285
> Kinetic Energy :: 11.759971203220
> Potential Energy :: -27.416838306672
> Virial (-V/T) :: 2.331369510426
> Core Energy :: -26.140716385623
> XC Energy :: -3.154051012914
> Coulomb Energy :: 13.637900295084
> Total Pseudopotential Energy :: -37.935781716540
> Local Pseudopotential Energy :: -39.218907440693
> Nonlocal Pseudopotential Energy :: 1.283125724153
> Confinement :: 0.350941276976
>
> Orbital energies State L Occupation Energy[a.u.] Energy[eV]
>
> 1 0 2.000 -0.864471 -23.523463
>
> 1 1 4.000 -0.317814 -8.648154
>
>
> Total Electron Density at R=0: 0.000068
> Re-scaling the density matrix to get the right number of electrons
> # Electrons Trace(P) Scaling factor
> 528 527.990 1.000
>
>
> SCF WAVEFUNCTION OPTIMIZATION
>
> Step Update method Time Convergence Total energy Change
> ------------------------------------------------------------------------------
> 1 P_Mix/Diag. 0.40E+00 62.7 1.69092602 -1851.6808675581 -1.85E+03
> 2 P_Mix/Diag. 0.40E+00 104.9 0.91560856 -1853.5283348327 -1.85E+00
> 3 P_Mix/Diag. 0.40E+00 103.7 1.02289324 -1851.8136773239 1.71E+00
> 4 P_Mix/Diag. 0.40E+00 98.2 1.41348942 -1847.7932049729 4.02E+00
> 5 P_Mix/Diag. 0.40E+00 96.7 1.20443292 -1842.5746730660 5.22E+00
> 6 P_Mix/Diag. 0.40E+00 97.4 1.30049803 -1834.8292755631 7.75E+00
> 7 P_Mix/Diag. 0.40E+00 97.5 1.22092629 -1832.8966285502 1.93E+00
> 8 P_Mix/Diag. 0.40E+00 97.1 1.25626273 -1827.5323998647 5.36E+00
> 9 P_Mix/Diag. 0.40E+00 97.2 1.22716656 -1827.9738471293 -4.41E-01
> 10 P_Mix/Diag. 0.40E+00 97.2 1.24788747 -1824.0201462744 3.95E+00
> 11 P_Mix/Diag. 0.40E+00 99.4 1.22972041 -1824.6169634874 -5.97E-01
> 12 P_Mix/Diag. 0.40E+00 100.0 1.24229237 -1822.0246113641 2.59E+00
> 13 P_Mix/Diag. 0.40E+00 96.6 1.23413457 -1822.7804509206 -7.56E-01
> 14 P_Mix/Diag. 0.40E+00 102.0 1.24337481 -1818.2257573281 4.55E+00
> 15 P_Mix/Diag. 0.40E+00 102.2 1.33929099 -1819.0972529629 -8.71E-01
> 16 P_Mix/Diag. 0.40E+00 102.1 1.66323686 -1811.3814811141 7.72E+00
> 17 P_Mix/Diag. 0.40E+00 99.9 1.44700743 -1811.9508178679 -5.69E-01
> 18 P_Mix/Diag. 0.40E+00 101.1 5.36013228 -1801.9699460004 9.98E+00
> 19 P_Mix/Diag. 0.40E+00 100.2 14.77488581 -1750.5158775272 5.15E+01
> 20 P_Mix/Diag. 0.40E+00 101.6 10.91072116 -1436.1218181856 3.14E+02
> 21 P_Mix/Diag. 0.40E+00 102.9 13.21277811 -1394.9166145334 4.12E+01
> 22 P_Mix/Diag. 0.40E+00 98.2 12.00300339 -1325.1212541013 6.98E+01
> 23 P_Mix/Diag. 0.40E+00 98.1 8.68757983 -1302.6763819085 2.24E+01
> 24 P_Mix/Diag. 0.40E+00 95.9 16.63552589 -1285.1428858449 1.75E+01
> 25 P_Mix/Diag. 0.40E+00 96.9 18.20488057 -1212.6433885733 7.25E+01
> 26 P_Mix/Diag. 0.40E+00 96.9 12.35664328 -1111.8052793195 1.01E+02
> 27 P_Mix/Diag. 0.40E+00 98.2 33.06806566 -1337.1684278721 -2.25E+02
> 28 P_Mix/Diag. 0.40E+00 98.2 16.61930989 -1034.4727815068 3.03E+02
> 29 P_Mix/Diag. 0.40E+00 98.8 9.12791551 -1115.0880365726 -8.06E+01
> 30 P_Mix/Diag. 0.40E+00 96.6 14.52402953 -1461.6901199471 -3.47E+02
> 31 P_Mix/Diag. 0.40E+00 101.7 32.04778754 -1392.3294706673 6.94E+01
> 32 P_Mix/Diag. 0.40E+00 98.2 17.17382715 -964.7040633562 4.28E+02
> 33 P_Mix/Diag. 0.40E+00 97.5 31.91519006 -1235.3388640364 -2.71E+02
> 34 P_Mix/Diag. 0.40E+00 100.1 20.69924660 -985.1143873470 2.50E+02
> 35 P_Mix/Diag. 0.40E+00 100.9 25.79642224 -999.7363038951 -1.46E+01
> 36 P_Mix/Diag. 0.40E+00 101.8 38.33198147 -1051.5722739128 -5.18E+01
> 37 P_Mix/Diag. 0.40E+00 101.1 17.94601028 -943.5935470500 1.08E+02
> 38 P_Mix/Diag. 0.40E+00 103.1 80.31329474 -1163.5431903152 -2.20E+02
> 39 P_Mix/Diag. 0.40E+00 99.5 36.76614890 -835.2760980829 3.28E+02
> 40 P_Mix/Diag. 0.40E+00 97.8 19.81123303 -1073.8011620784 -2.39E+02
> 41 P_Mix/Diag. 0.40E+00 96.2 31.01187840 -1051.9119791259 2.19E+01
> 42 P_Mix/Diag. 0.40E+00 97.6 17.39183279 -846.9831106824 2.05E+02
> 43 P_Mix/Diag. 0.40E+00 96.8 24.03408634 -1129.2563041911 -2.82E+02
> 44 P_Mix/Diag. 0.40E+00 95.4 16.90530493 -910.1306525099 2.19E+02
> 45 P_Mix/Diag. 0.40E+00 95.7 59.27570620 -1131.4800219994 -2.21E+02
> 46 P_Mix/Diag. 0.40E+00 97.6 30.02882019 -860.8775491868 2.71E+02
> 47 P_Mix/Diag. 0.40E+00 97.3 17.01555337 -933.2187974271 -7.23E+01
> 48 P_Mix/Diag. 0.40E+00 99.0 35.26329159 -1211.9912170956 -2.79E+02
> 49 P_Mix/Diag. 0.40E+00 98.8 18.66880664 -804.5908610578 4.07E+02
> 50 P_Mix/Diag. 0.40E+00 99.8 23.05648944 -1165.6938452478 -3.61E+02
> 51 P_Mix/Diag. 0.40E+00 100.1 18.28000308 -859.9367249030 3.06E+02
> 52 P_Mix/Diag. 0.40E+00 99.6 23.66008469 -1041.3457288030 -1.81E+02
> 53 P_Mix/Diag. 0.40E+00 100.4 22.11861643 -971.4475072560 6.99E+01
> 54 P_Mix/Diag. 0.40E+00 102.0 16.40678499 -918.7612939608 5.27E+01
> 55 P_Mix/Diag. 0.40E+00 99.7 58.34775622 -1228.9231857448 -3.10E+02
> 56 P_Mix/Diag. 0.40E+00 100.6 27.96182255 -810.5552115589 4.18E+02
> 57 P_Mix/Diag. 0.40E+00 102.5 21.76037575 -1158.2789845268 -3.48E+02
> 58 P_Mix/Diag. 0.40E+00 101.2 22.94670510 -859.8094035901 2.98E+02
> 59 P_Mix/Diag. 0.40E+00 100.5 25.28596991 -967.9594635827 -1.08E+02
> 60 P_Mix/Diag. 0.40E+00 98.1 25.05988117 -971.9374423966 -3.98E+00
> 61 P_Mix/Diag. 0.40E+00 98.0 13.44070904 -912.0768553982 5.99E+01
> 62 P_Mix/Diag. 0.40E+00 97.4 46.75959133 -1225.0185705532 -3.13E+02
> 63 P_Mix/Diag. 0.40E+00 96.3 23.14237412 -799.0353482555 4.26E+02
> 64 P_Mix/Diag. 0.40E+00 97.0 20.62323300 -1180.7020991927 -3.82E+02
> 65 P_Mix/Diag. 0.40E+00 97.1 23.55555111 -884.8111282719 2.96E+02
> 66 P_Mix/Diag. 0.40E+00 102.4 24.20461551 -943.2449315052 -5.84E+01
> 67 P_Mix/Diag. 0.40E+00 97.9 23.40294593 -976.0677604109 -3.28E+01
> 68 P_Mix/Diag. 0.40E+00 99.3 11.06519571 -902.6105618312 7.35E+01
> 69 P_Mix/Diag. 0.40E+00 100.3 57.53271386 -1292.1019352485 -3.89E+02
> 70 P_Mix/Diag. 0.40E+00 99.2 27.39194427 -859.3231449036 4.33E+02
> 71 P_Mix/Diag. 0.40E+00 100.5 30.70054471 -1172.1215599654 -3.13E+02
> 72 P_Mix/Diag. 0.40E+00 101.9 27.19461440 -954.6060695234 2.18E+02
> 73 P_Mix/Diag. 0.40E+00 104.0 24.02562309 -925.2962626414 2.93E+01
> 74 P_Mix/Diag. 0.40E+00 102.4 56.53403632 -1027.3554004412 -1.02E+02
> 75 P_Mix/Diag. 0.40E+00 100.5 24.80098770 -922.4786081760 1.05E+02
> 76 P_Mix/Diag. 0.40E+00 98.1 64.14930634 -1183.5887565546 -2.61E+02
> 77 P_Mix/Diag. 0.40E+00 96.5 31.67544217 -862.6067421481 3.21E+02
> 78 P_Mix/Diag. 0.40E+00 98.0 20.26283157 -1142.7381930936 -2.80E+02
> 79 P_Mix/Diag. 0.40E+00 95.3 31.01402812 -947.6284938342 1.95E+02
> 80 P_Mix/Diag. 0.40E+00 95.9 23.77409716 -908.9230914378 3.87E+01
> 81 P_Mix/Diag. 0.40E+00 97.7 23.84615164 -1064.0101803204 -1.55E+02
> 82 P_Mix/Diag. 0.40E+00 99.5 11.25709918 -919.7549446962 1.44E+02
> 83 P_Mix/Diag. 0.40E+00 96.1 45.26275480 -1246.9030665712 -3.27E+02
> 84 P_Mix/Diag. 0.40E+00 97.1 24.45558940 -816.3139885235 4.31E+02
> 85 P_Mix/Diag. 0.40E+00 98.6 19.36050278 -1085.2679225233 -2.69E+02
> 86 P_Mix/Diag. 0.40E+00 97.1 38.62693630 -1049.2946714099 3.60E+01
> 87 P_Mix/Diag. 0.40E+00 100.2 21.51755196 -840.5690565649 2.09E+02
> 88 P_Mix/Diag. 0.40E+00 101.2 21.99078821 -1066.2780932869 -2.26E+02
> 89 P_Mix/Diag. 0.40E+00 102.0 10.74427656 -892.3558279894 1.74E+02
> 90 P_Mix/Diag. 0.40E+00 101.4 51.37315652 -1231.5382917367 -3.39E+02
> 91 P_Mix/Diag. 0.40E+00 101.8 26.72278034 -825.0355016352 4.07E+02
> 92 P_Mix/Diag. 0.40E+00 102.5 17.33755788 -1094.6337011870 -2.70E+02
> 93 P_Mix/Diag. 0.40E+00 101.3 42.09998983 -1084.7522524272 9.88E+00
> 94 P_Mix/Diag. 0.40E+00 99.4 20.44362626 -856.8792234441 2.28E+02
> 95 P_Mix/Diag. 0.40E+00 96.7 22.38018358 -1096.1064504797 -2.39E+02
> 96 P_Mix/Diag. 0.40E+00 95.4 10.89486027 -868.0550739178 2.28E+02
> 97 P_Mix/Diag. 0.40E+00 97.1 53.29467002 -1197.7300238728 -3.30E+02
> 98 P_Mix/Diag. 0.40E+00 96.8 27.80027985 -795.0907375629 4.03E+02
> 99 P_Mix/Diag. 0.40E+00 102.8 14.35694411 -1096.3682527208 -3.01E+02
> 100 P_Mix/Diag. 0.40E+00 100.6 35.80110189 -1135.3741412955 -3.90E+01
> 101 P_Mix/Diag. 0.40E+00 100.4 19.81139096 -875.5256510285 2.60E+02
> 102 P_Mix/Diag. 0.40E+00 102.9 22.75624724 -1116.3541827784 -2.41E+02
> 103 P_Mix/Diag. 0.40E+00 97.8 11.11886225 -894.5904055750 2.22E+02
> 104 P_Mix/Diag. 0.40E+00 100.0 51.80956888 -1188.7262862865 -2.94E+02
> 105 P_Mix/Diag. 0.40E+00 99.5 26.08561112 -816.4883844255 3.72E+02
> 106 P_Mix/Diag. 0.40E+00 97.3 14.20610318 -1081.8377752873 -2.65E+02
> 107 P_Mix/Diag. 0.40E+00 98.5 33.66786187 -1159.0609364273 -7.72E+01
> 108 P_Mix/Diag. 0.40E+00 98.4 18.33644970 -871.7220495279 2.87E+02
> 109 P_Mix/Diag. 0.40E+00 98.5 23.00560669 -1118.3105782284 -2.47E+02
> 110 P_Mix/Diag. 0.40E+00 97.1 11.20743010 -872.5451841925 2.46E+02
> 111 P_Mix/Diag. 0.40E+00 96.7 65.62905561 -1238.9527674375 -3.66E+02
> 112 P_Mix/Diag. 0.40E+00 95.7 32.82823036 -826.6879860593 4.12E+02
> 113 P_Mix/Diag. 0.40E+00 97.3 19.38725959 -1069.1230989736 -2.42E+02
> 114 P_Mix/Diag. 0.40E+00 96.8 44.05441053 -1064.0691519896 5.05E+00
> 115 P_Mix/Diag. 0.40E+00 97.1 21.80973421 -823.0198435086 2.41E+02
> 116 P_Mix/Diag. 0.40E+00 98.1 24.43896596 -1077.3956558775 -2.54E+02
> 117 P_Mix/Diag. 0.40E+00 99.0 12.34308471 -867.4388990297 2.10E+02
> 118 P_Mix/Diag. 0.40E+00 98.7 87.75237500 -1218.4938729448 -3.51E+02
> 119 P_Mix/Diag. 0.40E+00 98.4 42.45927820 -882.0255822316 3.36E+02
> 120 P_Mix/Diag. 0.40E+00 99.0 22.48035977 -1034.2700212223 -1.52E+02
> 121 P_Mix/Diag. 0.40E+00 99.4 31.62997437 -1086.0436209964 -5.18E+01
> 122 P_Mix/Diag. 0.40E+00 95.8 17.74546462 -839.4765661623 2.47E+02
> 123 P_Mix/Diag. 0.40E+00 97.6 37.47067790 -1107.0880120993 -2.68E+02
> 124 P_Mix/Diag. 0.40E+00 98.1 18.14715773 -898.5309040155 2.09E+02
> 125 P_Mix/Diag. 0.40E+00 98.1 37.95382684 -1076.9081598424 -1.78E+02
> 126 P_Mix/Diag. 0.40E+00 95.6 21.35246371 -949.1274613873 1.28E+02
> 127 P_Mix/Diag. 0.40E+00 97.2 16.45524120 -959.4569479527 -1.03E+01
> 128 P_Mix/Diag. 0.40E+00 98.0 33.52162195 -1207.1859894609 -2.48E+02
> 129 P_Mix/Diag. 0.40E+00 98.1 18.03581293 -820.8095617582 3.86E+02
> 130 P_Mix/Diag. 0.40E+00 96.5 24.32217110 -1169.5026175257 -3.49E+02
> 131 P_Mix/Diag. 0.40E+00 97.1 18.41300418 -864.2056309297 3.05E+02
> 132 P_Mix/Diag. 0.40E+00 98.3 24.88125411 -1017.9233010706 -1.54E+02
> 133 P_Mix/Diag. 0.40E+00 98.0 21.63608416 -983.4173091982 3.45E+01
> 134 P_Mix/Diag. 0.40E+00 96.3 14.46172571 -919.4776228422 6.39E+01
> 135 P_Mix/Diag. 0.40E+00 96.3 55.53616574 -1230.4687549313 -3.11E+02
> 136 P_Mix/Diag. 0.40E+00 97.5 26.72883699 -823.9104763529 4.07E+02
> 137 P_Mix/Diag. 0.40E+00 98.1 21.99264748 -1166.1687536714 -3.42E+02
> 138 P_Mix/Diag. 0.40E+00 95.3 21.90205040 -894.1451754196 2.72E+02
> 139 P_Mix/Diag. 0.40E+00 96.0 24.64821764 -941.0486213079 -4.69E+01
> 140 P_Mix/Diag. 0.40E+00 96.6 23.59007469 -1009.4650250052 -6.84E+01
> 141 P_Mix/Diag. 0.40E+00 95.5 11.19653600 -910.3270098712 9.91E+01
> 142 P_Mix/Diag. 0.40E+00 99.4 35.12338189 -1243.7468433805 -3.33E+02
> 143 P_Mix/Diag. 0.40E+00 97.0 19.22011435 -785.0286929800 4.59E+02
> 144 P_Mix/Diag. 0.40E+00 96.3 22.88174741 -1156.3171428551 -3.71E+02
> 145 P_Mix/Diag. 0.40E+00 96.7 28.52534682 -881.8826315770 2.74E+02
> 146 P_Mix/Diag. 0.40E+00 97.0 24.83395145 -895.2961402888 -1.34E+01
> 147 P_Mix/Diag. 0.40E+00 95.7 23.30075503 -1019.2035119347 -1.24E+02
> 148 P_Mix/Diag. 0.40E+00 97.7 11.05468470 -910.4546396591 1.09E+02
> 149 P_Mix/Diag. 0.40E+00 95.8 42.72608972 -1253.4781387895 -3.43E+02
> 150 P_Mix/Diag. 0.40E+00 96.3 23.08051794 -791.7513269410 4.62E+02
> 151 P_Mix/Diag. 0.40E+00 96.0 20.39854372 -1159.8896868165 -3.68E+02
> 152 P_Mix/Diag. 0.40E+00 96.5 26.49778812 -928.4568627257 2.31E+02
> 153 P_Mix/Diag. 0.40E+00 97.4 21.61417357 -887.6815489935 4.08E+01
> 154 P_Mix/Diag. 0.40E+00 97.7 23.28419341 -1034.7510821646 -1.47E+02
> 155 P_Mix/Diag. 0.40E+00 96.8 11.10357402 -899.4608692489 1.35E+02
> 156 P_Mix/Diag. 0.40E+00 96.7 51.85070315 -1231.9506855794 -3.32E+02
> 157 P_Mix/Diag. 0.40E+00 96.7 26.44245406 -794.7318377126 4.37E+02
> 158 P_Mix/Diag. 0.40E+00 95.9 18.95863693 -1153.9898143475 -3.59E+02
> 159 P_Mix/Diag. 0.40E+00 98.2 32.18559018 -992.7458612110 1.61E+02
> 160 P_Mix/Diag. 0.40E+00 100.0 21.65239287 -876.6226186752 1.16E+02
> 161 P_Mix/Diag. 0.40E+00 95.5 22.98451693 -1060.1059192849 -1.83E+02
> 162 P_Mix/Diag. 0.40E+00 98.6 11.05631984 -906.7147780665 1.53E+02
> 163 P_Mix/Diag. 0.40E+00 98.0 48.33439880 -1243.3470399355 -3.37E+02
> 164 P_Mix/Diag. 0.40E+00 100.1 25.56369641 -803.4049706786 4.40E+02
> 165 P_Mix/Diag. 0.40E+00 98.8 17.61519964 -1132.2676782900 -3.29E+02
> 166 P_Mix/Diag. 0.40E+00 100.8 39.39491035 -1051.0428153931 8.12E+01
> 167 P_Mix/Diag. 0.40E+00 96.9 21.92704671 -870.7920195518 1.80E+02
> 168 P_Mix/Diag. 0.40E+00 99.4 23.32414374 -1069.7753085390 -1.99E+02
> 169 P_Mix/Diag. 0.40E+00 96.9 11.24971181 -908.1992907564 1.62E+02
> 170 P_Mix/Diag. 0.40E+00 98.1 51.78341035 -1236.7988323693 -3.29E+02
> 171 P_Mix/Diag. 0.40E+00 97.9 27.03970382 -811.5864348553 4.25E+02
> 172 P_Mix/Diag. 0.40E+00 97.0 17.89861734 -1086.4687449891 -2.75E+02
> 173 P_Mix/Diag. 0.40E+00 97.3 37.70174179 -1061.8461784396 2.46E+01
> 174 P_Mix/Diag. 0.40E+00 96.7 20.55630156 -847.6131641385 2.14E+02
> 175 P_Mix/Diag. 0.40E+00 96.8 22.09380119 -1084.0439963398 -2.36E+02
> 176 P_Mix/Diag. 0.40E+00 95.8 10.81042483 -860.5045599545 2.24E+02
> 177 P_Mix/Diag. 0.40E+00 98.8 52.88756469 -1195.0593479107 -3.35E+02
> 178 P_Mix/Diag. 0.40E+00 97.4 27.64745391 -799.4990141057 3.96E+02
> 179 P_Mix/Diag. 0.40E+00 97.5 17.31963976 -1106.4093184512 -3.07E+02
> 180 P_Mix/Diag. 0.40E+00 99.3 37.72008781 -1083.9979032916 2.24E+01
> 181 P_Mix/Diag. 0.40E+00 97.8 19.48954723 -878.9588267277 2.05E+02
> 182 P_Mix/Diag. 0.40E+00 97.8 22.77592349 -1096.6259150752 -2.18E+02
> 183 P_Mix/Diag. 0.40E+00 98.4 11.09666704 -889.0690481572 2.08E+02
> 184 P_Mix/Diag. 0.40E+00 100.2 49.28010195 -1185.1296448309 -2.96E+02
> 185 P_Mix/Diag. 0.40E+00 99.5 26.07064171 -807.0850496218 3.78E+02
> 186 P_Mix/Diag. 0.40E+00 100.2 16.92229569 -1106.9693792364 -3.00E+02
> 187 P_Mix/Diag. 0.40E+00 98.7 39.92314751 -1071.4952514972 3.55E+01
> 188 P_Mix/Diag. 0.40E+00 97.2 20.38155575 -878.4704928595 1.93E+02
> 189 P_Mix/Diag. 0.40E+00 96.5 22.91798216 -1083.3149090979 -2.05E+02
> 190 P_Mix/Diag. 0.40E+00 96.5 11.09445855 -916.2470022630 1.67E+02
> 191 P_Mix/Diag. 0.40E+00 96.3 52.40347024 -1239.1045876382 -3.23E+02
> 192 P_Mix/Diag. 0.40E+00 95.8 27.81493643 -818.7601021872 4.20E+02
> 193 P_Mix/Diag. 0.40E+00 97.1 17.07280948 -1096.8032139955 -2.78E+02
> 194 P_Mix/Diag. 0.40E+00 96.0 40.81129504 -1082.0573735074 1.47E+01
> 195 P_Mix/Diag. 0.40E+00 95.8 20.34092813 -857.7832270641 2.24E+02
> 196 P_Mix/Diag. 0.40E+00 96.9 22.32731258 -1095.3944780182 -2.38E+02
> 197 P_Mix/Diag. 0.40E+00 97.3 10.90936723 -867.8418310606 2.28E+02
> 198 P_Mix/Diag. 0.40E+00 97.8 52.73079495 -1197.6914219998 -3.30E+02
> 199 P_Mix/Diag. 0.40E+00 99.4 27.49056462 -795.7733320720 4.02E+02
> 200 P_Mix/Diag. 0.40E+00 100.5 14.74518526 -1096.3153384410 -3.01E+02
> 201 P_Mix/Diag. 0.40E+00 101.0 38.80524677 -1127.3284544486 -3.10E+01
> 202 P_Mix/Diag. 0.40E+00 102.1 19.95344422 -879.8809078868 2.47E+02
> 203 P_Mix/Diag. 0.40E+00 103.8 22.76182497 -1116.3238782556 -2.36E+02
> 204 P_Mix/Diag. 0.40E+00 101.2 11.11757729 -893.1723120553 2.23E+02
> 205 P_Mix/Diag. 0.40E+00 100.8 52.77243506 -1188.3421359044 -2.95E+02
> 206 P_Mix/Diag. 0.40E+00 100.7 26.08211235 -816.6670557902 3.72E+02
> 207 P_Mix/Diag. 0.40E+00 99.2 14.25935556 -1081.1342523156 -2.64E+02
> 208 P_Mix/Diag. 0.40E+00 99.1 33.51671576 -1158.7480585940 -7.76E+01
> 209 P_Mix/Diag. 0.40E+00 98.7 18.31922308 -871.9899526035 2.87E+02
> 210 P_Mix/Diag. 0.40E+00 98.3 22.98128847 -1118.2179284490 -2.46E+02
> 211 P_Mix/Diag. 0.40E+00 99.7 11.20498379 -873.0843896459 2.45E+02
> 212 P_Mix/Diag. 0.40E+00 95.1 64.76941918 -1234.9852140197 -3.62E+02
> 213 P_Mix/Diag. 0.40E+00 100.0 32.45023417 -822.5316092032 4.12E+02
> 214 P_Mix/Diag. 0.40E+00 99.4 19.11349914 -1075.9518671995 -2.53E+02
> 215 P_Mix/Diag. 0.40E+00 97.9 43.83614505 -1075.9052811544 4.66E-02
> 216 P_Mix/Diag. 0.40E+00 98.8 21.73594696 -831.1490343055 2.45E+02
> 217 P_Mix/Diag. 0.40E+00 97.1 23.14663205 -1087.9675843673 -2.57E+02
> 218 P_Mix/Diag. 0.40E+00 98.9 11.73901359 -874.7903004860 2.13E+02
> 219 P_Mix/Diag. 0.40E+00 97.9 78.24342687 -1192.5158957229 -3.18E+02
> 220 P_Mix/Diag. 0.40E+00 99.7 38.71624789 -817.9093767680 3.75E+02
> 221 P_Mix/Diag. 0.40E+00 98.3 21.15140928 -1018.9025214041 -2.01E+02
> 222 P_Mix/Diag. 0.40E+00 98.1 38.34288084 -1149.2244612837 -1.30E+02
> 223 P_Mix/Diag. 0.40E+00 97.6 20.28993271 -825.1728532594 3.24E+02
> 224 P_Mix/Diag. 0.40E+00 97.4 23.70649458 -1123.4235028708 -2.98E+02
> 225 P_Mix/Diag. 0.40E+00 97.7 11.81476765 -859.5988312202 2.64E+02
> 226 P_Mix/Diag. 0.40E+00 98.0 31.42550563 -1221.2317964554 -3.62E+02
> 227 P_Mix/Diag. 0.40E+00 97.2 19.49819969 -933.8789257217 2.87E+02
> 228 P_Mix/Diag. 0.40E+00 98.1 17.87283388 -1012.0518290875 -7.82E+01
> 229 P_Mix/Diag. 0.40E+00 98.0 56.72650081 -1154.1250708120 -1.42E+02
> 230 P_Mix/Diag. 0.40E+00 100.0 27.36226064 -807.0742560965 3.47E+02
> 231 P_Mix/Diag. 0.40E+00 100.6 22.11925333 -1142.6196427376 -3.36E+02
> 232 P_Mix/Diag. 0.40E+00 102.9 13.10044550 -850.7979577263 2.92E+02
> 233 P_Mix/Diag. 0.40E+00 102.5 60.30493694 -1132.9797284904 -2.82E+02
> 234 P_Mix/Diag. 0.40E+00 102.9 31.15409644 -834.6236263149 2.98E+02
> 235 P_Mix/Diag. 0.40E+00 103.6 15.51660776 -959.9625401973 -1.25E+02
> 236 P_Mix/Diag. 0.40E+00 99.2 38.99433728 -1220.7633762007 -2.61E+02
> 237 P_Mix/Diag. 0.40E+00 97.7 20.16385947 -830.2019189221 3.91E+02
> 238 P_Mix/Diag. 0.40E+00 98.6 22.77711329 -1177.7307552645 -3.48E+02
> 239 P_Mix/Diag. 0.40E+00 96.7 15.97802379 -881.7114314148 2.96E+02
> 240 P_Mix/Diag. 0.40E+00 97.0 25.33006438 -1056.4447125183 -1.75E+02
> 241 P_Mix/Diag. 0.40E+00 98.3 42.10315845 -927.2894306230 1.29E+02
> 242 P_Mix/Diag. 0.40E+00 98.0 18.28678357 -931.5072979346 -4.22E+00
> 243 P_Mix/Diag. 0.40E+00 97.2 46.60186459 -1219.8051910978 -2.88E+02
> 244 P_Mix/Diag. 0.40E+00 96.7 23.56963381 -815.0397919155 4.05E+02
> 245 P_Mix/Diag. 0.40E+00 97.5 22.20346113 -1172.7696305137 -3.58E+02
> 246 P_Mix/Diag. 0.40E+00 97.6 19.82352223 -878.3989108752 2.94E+02
> 247 P_Mix/Diag. 0.40E+00 97.6 45.08615493 -1048.4788751056 -1.70E+02
> 248 P_Mix/Diag. 0.40E+00 96.7 30.44647676 -993.0197281219 5.55E+01
> 249 P_Mix/Diag. 0.40E+00 97.3 17.79172438 -917.2567849516 7.58E+01
> 250 P_Mix/Diag. 0.40E+00 96.1 48.75376149 -1200.3528428921 -2.83E+02
> 251 P_Mix/Diag. 0.40E+00 96.3 23.69503201 -793.7497071293 4.07E+02
> 252 P_Mix/Diag. 0.40E+00 97.4 21.95553378 -1145.6032813331 -3.52E+02
> 253 P_Mix/Diag. 0.40E+00 96.2 38.03323687 -896.7793321383 2.49E+02
> 254 P_Mix/Diag. 0.40E+00 95.9 25.25104518 -955.9091167439 -5.91E+01
> 255 P_Mix/Diag. 0.40E+00 97.1 23.63381200 -996.6516142650 -4.07E+01
> 256 P_Mix/Diag. 0.40E+00 97.6 13.83859878 -911.0735420978 8.56E+01
> 257 P_Mix/Diag. 0.40E+00 96.7 68.67574089 -1233.8573555137 -3.23E+02
> 258 P_Mix/Diag. 0.40E+00 97.3 31.74069431 -812.6888717700 4.21E+02
> 259 P_Mix/Diag. 0.40E+00 95.9 21.06207656 -1136.9012668149 -3.24E+02
> 260 P_Mix/Diag. 0.40E+00 98.7 29.95853333 -933.7068307891 2.03E+02
> 261 P_Mix/Diag. 0.40E+00 97.4 24.12628025 -873.4409303622 6.03E+01
> 262 P_Mix/Diag. 0.40E+00 98.0 23.36458436 -1034.0621101862 -1.61E+02
> 263 P_Mix/Diag. 0.40E+00 97.3 12.20733174 -900.5467424928 1.34E+02
> 264 P_Mix/Diag. 0.40E+00 97.2 46.97197035 -1230.3069518724 -3.30E+02
> 265 P_Mix/Diag. 0.40E+00 99.2 24.31911296 -801.1766241399 4.29E+02
> 266 P_Mix/Diag. 0.40E+00 98.8 19.37157269 -1127.6037909096 -3.26E+02
> 267 P_Mix/Diag. 0.40E+00 99.2 38.90634632 -976.1453804543 1.51E+02
> 268 P_Mix/Diag. 0.40E+00 98.7 22.02783441 -875.9114616287 1.00E+02
> 269 P_Mix/Diag. 0.40E+00 100.0 23.25967956 -1045.5061031449 -1.70E+02
> 270 P_Mix/Diag. 0.40E+00 98.9 11.20239364 -903.0492143564 1.42E+02
> 271 P_Mix/Diag. 0.40E+00 100.9 55.28912234 -1251.8164990852 -3.49E+02
> 272 P_Mix/Diag. 0.40E+00 100.5 28.25262859 -797.9065458854 4.54E+02
> 273 P_Mix/Diag. 0.40E+00 103.7 17.81092337 -1129.6855558578 -3.32E+02
> 274 P_Mix/Diag. 0.40E+00 104.0 37.49112643 -1041.2092735401 8.85E+01
> 275 P_Mix/Diag. 0.40E+00 101.8 21.82778389 -871.8048612001 1.69E+02
> 276 P_Mix/Diag. 0.40E+00 103.5 23.07273707 -1069.6977429739 -1.98E+02
> 277 P_Mix/Diag. 0.40E+00 99.6 11.15719347 -892.6777804895 1.77E+02
> 278 P_Mix/Diag. 0.40E+00 97.0 55.40276856 -1199.2438090379 -3.07E+02
> 279 P_Mix/Diag. 0.40E+00 99.8 28.66796423 -801.0559779926 3.98E+02
> 280 P_Mix/Diag. 0.40E+00 99.3 17.62940096 -1126.5427122480 -3.25E+02
> 281 P_Mix/Diag. 0.40E+00 100.3 41.87172750 -1065.3229743732 6.12E+01
> 282 P_Mix/Diag. 0.40E+00 100.1 21.35136376 -871.9246647736 1.93E+02
> 283 P_Mix/Diag. 0.40E+00 96.2 23.36924083 -1074.9897309855 -2.03E+02
> 284 P_Mix/Diag. 0.40E+00 100.0 11.24984392 -906.8454308390 1.68E+02
> 285 P_Mix/Diag. 0.40E+00 98.2 56.07469411 -1247.8500119442 -3.41E+02
> 286 P_Mix/Diag. 0.40E+00 96.1 29.44999514 -816.4175279935 4.31E+02
> 287 P_Mix/Diag. 0.40E+00 98.8 17.75235653 -1087.9247857738 -2.72E+02
> 288 P_Mix/Diag. 0.40E+00 100.1 35.47297532 -1047.5502720444 4.04E+01
> 289 P_Mix/Diag. 0.40E+00 98.4 20.85623425 -842.2586588867 2.05E+02
> 290 P_Mix/Diag. 0.40E+00 95.5 22.67408867 -1073.0843407892 -2.31E+02
> 291 P_Mix/Diag. 0.40E+00 101.9 10.94722146 -860.3065908793 2.13E+02
> 292 P_Mix/Diag. 0.40E+00 104.4 54.21481607 -1193.6159069033 -3.33E+02
> 293 P_Mix/Diag. 0.40E+00 99.7 27.38232795 -792.2533438689 4.01E+02
> 294 P_Mix/Diag. 0.40E+00 103.1 16.99902606 -1114.6982782222 -3.22E+02
> 295 P_Mix/Diag. 0.40E+00 100.2 41.24936495 -1065.7493384422 4.89E+01
> 296 P_Mix/Diag. 0.40E+00 97.3 20.66030037 -876.2511279178 1.89E+02
> 297 P_Mix/Diag. 0.40E+00 102.7 22.76848352 -1079.0180419796 -2.03E+02
> 298 P_Mix/Diag. 0.40E+00 99.6 11.17073523 -894.7854932575 1.84E+02
> 299 P_Mix/Diag. 0.40E+00 102.2 52.05827833 -1215.6511319679 -3.21E+02
> 300 P_Mix/Diag. 0.40E+00 98.3 27.88498962 -801.1240827513 4.15E+02
>
> Leaving inner SCF loop after reaching 300 steps.
>
>
> Electronic density on regular grids: -527.9999997528 0.0000002472
> Core density on regular grids: 527.9999999790 -0.0000000210
> Total charge density on r-space grids: 0.0000002262
> Total charge density g-space grids: 0.0000002262
>
> Overlap energy of the core charge distribution: 0.00014062616239
> Self energy of the core charge distribution: -3799.25452676640361
> Core Hamiltonian energy: 1439.87930656668232
> Hartree energy: 1853.46940742339507
> Exchange-correlation energy: -295.21841060112149
>
> Total energy: -801.12408275128553
>
> *** WARNING in qs_scf.F:576 :: SCF run NOT converged ***
>
>
> Thanks
>
>
> Alberto
>
> --
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> <FeCO5.Geo_Opt_cutoff400_PBE.inp>
==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
tdku... at mail.upb.de
+49/(0)5251/60-5726
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