[CP2K-user] [CP2K:15083] convergence problem
alberto
albesan... at gmail.com
Mon Apr 5 23:04:31 UTC 2021
Thanks!
Il giorno lunedì 5 aprile 2021 alle 23:50:10 UTC+2 tkuehne ha scritto:
> 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 <alb... 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 <(201)%20259-4120>
> 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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> <https://groups.google.com/d/msgid/cp2k/859014d8-5888-4a63-bee9-f2935021ec1an%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
> <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
> td... at mail.upb.de
> +49/(0)5251/60-5726 <+49%205251%20605726>
>
>
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