[CP2K-user] [CP2K:14354] Failure to converge after 500 SCF iterations on an amorphous Si structure
Lucas Lodeiro
eluni... at gmail.com
Mon Dec 7 23:38:40 UTC 2020
Hi!
If you change the mixing scheme from the default Direct_P_Mixing to
Broyden_Mixing the system converges in 20 steps. Also, I would try to see
some parameters like CUTOFF for PW, and EPS_DEFAULT to get more accurate
solutions, in correspondence with your tight EPS_SCF. Maybe vdW corrections
by means of Grimme's corrections would be a good idea.
Regards
Lucas Lodeiro
El lun, 7 dic 2020 a las 20:00, cp2kuser (<wilson... at gmail.com>)
escribió:
>
> I created an amorphous Si structure using Stillinger Weber with LAMMPS
> imitating [1]. Below are the input and output files showing failure to
> converge after 500 SCF iterations.
> Abinit converged on this structure with a PBE functional.
> I also tried the DZVP-GTH-PBE basis set but it also failed to converge.
> Any suggestions are appreciated.
> [1]Bonati, Luigi, and Michele Parrinello. "Silicon liquid structure and
> crystal nucleation from ab initio deep metadynamics." Physical review
> letters 121, no. 26 (2018): 265701.
>
> @SET SYSTEM silicon8
> @SET LIBDIR ~/cp2k
>
>
> &GLOBAL
> PROJECT ${SYSTEM}
> RUN_TYPE ENERGY
> PRINT_LEVEL MEDIUM
> &END GLOBAL
> &FORCE_EVAL
> METHOD Quickstep
> STRESS_TENSOR ANALYTICAL
> &DFT
> BASIS_SET_FILE_NAME ~/abtstSi/cp2kmd/PBE/BASIS_MOLOPT
> POTENTIAL_FILE_NAME ~/abtstSi/cp2kmd/PBE/GTH_POTENTIALS
> &POISSON
> PERIODIC XYZ
> &END POISSON
> &SCF
> SCF_GUESS ATOMIC
> EPS_SCF 1.0E-8
> MAX_SCF 500
> &END SCF
> &XC
> &XC_FUNCTIONAL PBE
> &END XC_FUNCTIONAL
> &END XC
> &END DFT
> &SUBSYS
> &KIND Si
> ELEMENT Si
> BASIS_SET DZVP-MOLOPT-SR-GTH-q4
> POTENTIAL GTH-PBE-q4
> &END KIND
> &CELL
> ABC 7.68 10.86116 15.36
> ALPHA_BETA_GAMMA 90.0 90.0 90.0
> PERIODIC XYZ
> &END CELL
> &COORD
> Si 7.05927 6.64266 5.37576
> Si 1.76237 9.252659999999999 5.21654
> Si 1.22129 10.0626 10.6935
> Si 2.6313200000000005 1.9667599999999998 12.6966
> Si 6.8577 8.98551 4.63333
> Si 1.83598 3.60553 7.161880000000001
> Si 7.35508 0.528038 5.59927
> Si 3.9881700000000007 9.96088 0.6837730000000001
> Si 1.8054 0.803562 4.11245
> Si 7.63652 2.6251399999999996 0.546681
> Si 1.08848 0.709195 1.7654
> Si 0.7939940000000001 7.6549499999999995 11.3353
> Si 0.123084 0.9485609999999999 9.42303
> Si 6.44041 2.60145 4.83899
> Si 1.42496 4.16918 15.2986
> Si 4.4713 7.25779 12.83
> Si 2.46468 7.359639999999999 14.24
> Si 6.9968 1.29906 14.058600000000002
> Si 6.08778 10.2214 15.0148
> Si 3.5213200000000002 4.75244 9.93462
> Si 1.8154100000000002 3.8253399999999997 11.5148
> Si 5.65175 4.03603 6.687490000000001
> Si 7.52268 7.27055 0.699091
> Si 4.51691 2.88637 2.9541
> Si 3.3048 7.84857 4.20158
> Si 7.156880000000001 9.50139 1.82017
> Si 7.43061 3.1365499999999997 10.5857
> Si 1.0672 5.350579999999999 13.299500000000002
> Si 5.28622 9.39642 12.561000000000002
> Si 1.1846200000000002 0.18134899999999998 12.9538
> Si 3.1005 5.90203 7.56032
> Si 6.701040000000001 10.0717 7.5551
> Si 5.76607 5.066889999999999 11.0669
> Si 4.519260000000001 6.08691 5.54111
> Si 3.41978 7.47243 1.41607
> Si 4.1169 0.37773099999999993 11.3865
> Si 5.632110000000001 2.36772 12.2505
> Si 4.60556 7.57004 8.80234
> Si 3.19236 4.68417 3.79859
> Si 3.38263 1.45833 1.21872
> Si 1.4199 1.16354 7.33426
> Si 3.31172 2.83036 14.804700000000002
> Si 6.33074 3.99995 2.03448
> Si 4.865850000000001 9.68236 3.13388
> Si 7.478370000000001 4.1583 8.27792
> Si 4.263060000000001 0.7377769999999999 4.33558
> Si 0.7445280000000001 6.71793 7.63183
> Si 1.7130400000000001 5.84304 1.83262
> Si 4.86432 8.66803 6.547920000000001
> Si 3.16261 6.99151 10.881300000000001
> Si 7.483300000000001 8.274009999999999 13.7653
> Si 6.364810000000001 9.18195 10.1728
> Si 0.0874567 4.91559 3.78355
> Si 6.81633 6.657199999999999 9.667010000000001
> Si 1.46051 3.19541 4.84721
> Si 1.2459 9.04408 7.58636
> Si 6.28422 5.63362 13.235
> Si 5.39731 3.9856199999999995 14.5655
> Si 5.41372 6.109999999999999 0.813683
> Si 4.09035 2.86163 8.28733
> Si 1.7804 9.85183 15.001300000000002
> Si 3.10574 9.46592 9.22525
> Si 4.91753 0.752929 9.04135
> Si 3.5791200000000005 0.0752674 6.74137
> &END COORD
> &END SUBSYS
> &END FORCE_EVAL
>
>
> SCF WAVEFUNCTION OPTIMIZATION
>
> Step Update method Time Convergence Total energy
> Change
>
> ------------------------------------------------------------------------------
> 1 P_Mix/Diag. 0.40E+00 0.8 0.99273371 -254.0519287177
> -2.54E+02
> 2 P_Mix/Diag. 0.40E+00 1.0 0.69184970 -252.6684223674
> 1.38E+00
> 3 P_Mix/Diag. 0.40E+00 1.0 0.46302447 -251.8058883261
> 8.63E-01
> 4 P_Mix/Diag. 0.40E+00 1.0 1.88703902 -250.5705201450
> 1.24E+00
> 5 P_Mix/Diag. 0.40E+00 1.0 10.44813187 -207.0420581805
> 4.35E+01
> 6 P_Mix/Diag. 0.40E+00 1.0 6.22431920 -22.0916998378
> 1.85E+02
> 7 P_Mix/Diag. 0.40E+00 1.0 7.20512333 -38.8562678963
> -1.68E+01
> 8 P_Mix/Diag. 0.40E+00 1.0 6.46083909 -42.1044783695
> -3.25E+00
> 9 P_Mix/Diag. 0.40E+00 1.0 10.19207300 -71.1460818429
> -2.90E+01
> 10 P_Mix/Diag. 0.40E+00 1.0 10.36175831 -12.9401774313
> 5.82E+01
> 11 P_Mix/Diag. 0.40E+00 1.0 8.42555984 12.5410954743
> 2.55E+01
> 12 P_Mix/Diag. 0.40E+00 1.0 14.25587566 -8.3869805209
> -2.09E+01
> 13 P_Mix/Diag. 0.40E+00 1.0 7.85292944 25.8219086958
> 3.42E+01
> 14 P_Mix/Diag. 0.40E+00 1.0 15.00765777 11.2873281263
> -1.45E+01
> 15 P_Mix/Diag. 0.40E+00 1.0 10.70325236 25.9941553833
> 1.47E+01
> 16 P_Mix/Diag. 0.40E+00 1.0 12.00914708 63.3256381268
> 3.73E+01
> 17 P_Mix/Diag. 0.40E+00 1.0 9.17233644 31.2004960722
> -3.21E+01
> 18 P_Mix/Diag. 0.40E+00 1.0 8.18720382 50.3269986443
> 1.91E+01
> 19 P_Mix/Diag. 0.40E+00 1.0 10.29246655 33.8184581242
> -1.65E+01
> 20 P_Mix/Diag. 0.40E+00 1.0 7.11319555 50.0541651885
> 1.62E+01
> 21 P_Mix/Diag. 0.40E+00 1.0 10.84712715 35.1909377431
> -1.49E+01
> 22 P_Mix/Diag. 0.40E+00 1.0 7.91832637 48.3731877677
> 1.32E+01
> 23 P_Mix/Diag. 0.40E+00 1.0 7.99924127 40.7890664413
> -7.58E+00
> 24 P_Mix/Diag. 0.40E+00 1.0 10.58312121 39.6968929918
> -1.09E+00
> 25 P_Mix/Diag. 0.40E+00 1.0 8.03142964 46.4717710123
> 6.77E+00
> 26 P_Mix/Diag. 0.40E+00 1.0 10.51285414 38.3503474472
> -8.12E+00
> 27 P_Mix/Diag. 0.40E+00 1.0 7.63882778 45.9857169605
> 7.64E+00
> 28 P_Mix/Diag. 0.40E+00 1.0 8.91150350 35.3804101850
> -1.06E+01
> 29 P_Mix/Diag. 0.40E+00 1.0 11.16096440 38.8048627663
> 3.42E+00
> 30 P_Mix/Diag. 0.40E+00 1.0 9.55953013 42.4998606892
> 3.69E+00
> 31 P_Mix/Diag. 0.40E+00 1.0 9.95599467 42.3699727466
> -1.30E-01
> 32 P_Mix/Diag. 0.40E+00 1.0 7.80547152 51.4419412067
> 9.07E+00
> 33 P_Mix/Diag. 0.40E+00 1.0 11.24606889 33.6330170724
> -1.78E+01
> 34 P_Mix/Diag. 0.40E+00 1.0 9.75074124 46.0937475743
> 1.25E+01
> 35 P_Mix/Diag. 0.40E+00 1.0 7.81723094 54.5222907912
> 8.43E+00
> 36 P_Mix/Diag. 0.40E+00 1.0 10.19927530 56.7978369726
> 2.28E+00
> 37 P_Mix/Diag. 0.40E+00 1.0 8.90454710 56.8259009533
> 2.81E-02
> 38 P_Mix/Diag. 0.40E+00 1.0 9.80061456 45.6273528471
> -1.12E+01
> 39 P_Mix/Diag. 0.40E+00 1.0 9.11576028 55.8629202481
> 1.02E+01
> 40 P_Mix/Diag. 0.40E+00 1.0 9.11507202 63.4888270562
> 7.63E+00
> 41 P_Mix/Diag. 0.40E+00 1.0 10.15756591 57.3924184010
> -6.10E+00
> 42 P_Mix/Diag. 0.40E+00 1.0 8.89356230 68.0135430213
> 1.06E+01
> 43 P_Mix/Diag. 0.40E+00 1.0 9.22166543 46.9466664200
> -2.11E+01
> 44 P_Mix/Diag. 0.40E+00 1.0 7.74595848 56.6383471166
> 9.69E+00
> 45 P_Mix/Diag. 0.40E+00 1.0 9.21542620 62.3258434464
> 5.69E+00
> 46 P_Mix/Diag. 0.40E+00 1.0 9.29037241 52.1299330147
> -1.02E+01
> 47 P_Mix/Diag. 0.40E+00 1.0 9.11045794 63.9497423606
> 1.18E+01
> 48 P_Mix/Diag. 0.40E+00 1.0 9.33518163 45.2076786469
> -1.87E+01
> 49 P_Mix/Diag. 0.40E+00 1.0 8.53674976 55.9220624176
> 1.07E+01
> 50 P_Mix/Diag. 0.40E+00 1.0 9.08966012 60.2032535337
> 4.28E+00
> 51 P_Mix/Diag. 0.40E+00 1.0 9.63141590 46.1434976677
> -1.41E+01
> 52 P_Mix/Diag. 0.40E+00 1.0 8.87994894 62.0006752794
> 1.59E+01
> 53 P_Mix/Diag. 0.40E+00 1.0 9.28505423 43.9964376304
> -1.80E+01
> 54 P_Mix/Diag. 0.40E+00 1.0 8.09735057 53.4221982955
> 9.43E+00
> 55 P_Mix/Diag. 0.40E+00 1.0 8.05130964 54.3422791755
> 9.20E-01
> 56 P_Mix/Diag. 0.40E+00 1.0 9.74495053 42.9284434277
> -1.14E+01
> 57 P_Mix/Diag. 0.40E+00 1.0 8.24368334 56.9936452918
> 1.41E+01
> 58 P_Mix/Diag. 0.40E+00 1.0 9.61312003 40.9351023212
> -1.61E+01
> 59 P_Mix/Diag. 0.40E+00 1.0 8.63877989 51.4519941640
> 1.05E+01
> 60 P_Mix/Diag. 0.40E+00 1.0 7.91085201 46.6303341506
> -4.82E+00
> 61 P_Mix/Diag. 0.40E+00 1.1 10.36663588 40.8046287811
> -5.83E+00
> 62 P_Mix/Diag. 0.40E+00 1.0 7.87385208 51.0237449422
> 1.02E+01
> 63 P_Mix/Diag. 0.40E+00 1.0 10.03971198 39.2485799659
> -1.18E+01
> 64 P_Mix/Diag. 0.40E+00 1.0 8.21749591 48.3112902820
> 9.06E+00
> 65 P_Mix/Diag. 0.40E+00 1.0 8.32968307 38.1970679668
> -1.01E+01
> 66 P_Mix/Diag. 0.40E+00 1.0 9.89533834 39.1991614441
> 1.00E+00
> 67 P_Mix/Diag. 0.40E+00 1.0 8.28872752 44.4578341106
> 5.26E+00
> 68 P_Mix/Diag. 0.40E+00 1.0 11.03873527 37.4773734804
> -6.98E+00
> 69 P_Mix/Diag. 0.40E+00 1.0 7.57768876 47.3743510859
> 9.90E+00
> 70 P_Mix/Diag. 0.40E+00 1.0 9.23382184 34.2314958680
> -1.31E+01
> 71 P_Mix/Diag. 0.40E+00 1.0 11.15235839 39.2000837673
> 4.97E+00
> 72 P_Mix/Diag. 0.40E+00 1.0 8.83010876 43.9512812423
> 4.75E+00
> 73 P_Mix/Diag. 0.40E+00 1.0 10.12333516 45.8780350381
> 1.93E+00
> 74 P_Mix/Diag. 0.40E+00 1.0 7.88011362 52.8450062271
> 6.97E+00
> 75 P_Mix/Diag. 0.40E+00 1.0 11.42413423 34.5123734107
> -1.83E+01
> 76 P_Mix/Diag. 0.40E+00 1.0 9.45586249 48.9784122354
> 1.45E+01
> 77 P_Mix/Diag. 0.40E+00 1.0 7.95952669 57.4099902450
> 8.43E+00
> 78 P_Mix/Diag. 0.40E+00 1.0 9.74609999 57.1404418229
> -2.70E-01
> 79 P_Mix/Diag. 0.40E+00 1.0 9.69874776 59.3832180054
> 2.24E+00
> 80 P_Mix/Diag. 0.40E+00 1.0 9.64573937 48.6010338971
> -1.08E+01
> 81 P_Mix/Diag. 0.40E+00 1.0 8.63389113 55.7613520105
> 7.16E+00
> 82 P_Mix/Diag. 0.40E+00 1.0 8.91142346 63.0333894702
> 7.27E+00
> 83 P_Mix/Diag. 0.40E+00 1.0 10.10939953 56.8027507080
> -6.23E+00
> 84 P_Mix/Diag. 0.40E+00 1.0 8.89290543 67.1307294483
> 1.03E+01
> 85 P_Mix/Diag. 0.40E+00 1.0 9.11264001 46.9953592825
> -2.01E+01
> 86 P_Mix/Diag. 0.40E+00 1.0 7.78073544 56.9761331071
> 9.98E+00
> 87 P_Mix/Diag. 0.40E+00 1.0 9.47542840 61.6111437722
> 4.64E+00
> 88 P_Mix/Diag. 0.40E+00 1.0 9.27895537 50.7679386885
> -1.08E+01
> 89 P_Mix/Diag. 0.40E+00 1.0 9.26257789 63.5516513494
> 1.28E+01
> 90 P_Mix/Diag. 0.40E+00 1.0 9.22315572 45.1417838382
> -1.84E+01
> 91 P_Mix/Diag. 0.40E+00 1.0 8.27316940 55.3140707153
> 1.02E+01
> 92 P_Mix/Diag. 0.40E+00 1.0 8.66144965 59.4115884334
> 4.10E+00
> 93 P_Mix/Diag. 0.40E+00 1.0 9.93128273 45.5162402182
> -1.39E+01
> 94 P_Mix/Diag. 0.40E+00 1.0 8.92995351 61.6469663083
> 1.61E+01
> 95 P_Mix/Diag. 0.40E+00 1.0 9.21010938 43.9340148032
> -1.77E+01
> 96 P_Mix/Diag. 0.40E+00 1.0 8.07477636 53.2032051193
> 9.27E+00
> 97 P_Mix/Diag. 0.40E+00 1.0 8.09206902 53.7085263400
> 5.05E-01
> 98 P_Mix/Diag. 0.40E+00 1.0 9.76686808 42.6073508503
> -1.11E+01
> 99 P_Mix/Diag. 0.40E+00 1.0 7.94980364 56.0800164718
> 1.35E+01
> 100 P_Mix/Diag. 0.40E+00 1.0 9.62923419 41.2663673873
> -1.48E+01
> 101 P_Mix/Diag. 0.40E+00 1.0 8.57405140 50.5675515865
> 9.30E+00
> 102 P_Mix/Diag. 0.40E+00 1.0 7.85288265 45.6371858674
> -4.93E+00
> 103 P_Mix/Diag. 0.40E+00 1.0 10.31625420 40.6022180513
> -5.03E+00
> 104 P_Mix/Diag. 0.40E+00 1.0 7.98062607 50.2061756954
> 9.60E+00
> 105 P_Mix/Diag. 0.40E+00 1.0 10.10230667 39.0784576530
> -1.11E+01
> 106 P_Mix/Diag. 0.40E+00 1.0 8.13194449 47.4007923962
> 8.32E+00
> 107 P_Mix/Diag. 0.40E+00 1.0 8.56745680 37.7871767106
> -9.61E+00
> 108 P_Mix/Diag. 0.40E+00 1.0 9.89254533 38.8491434081
> 1.06E+00
> 109 P_Mix/Diag. 0.40E+00 1.0 8.17674933 43.6043622804
> 4.76E+00
> 110 P_Mix/Diag. 0.40E+00 1.0 10.92769565 36.9052853574
> -6.70E+00
> 111 P_Mix/Diag. 0.40E+00 1.0 7.22324623 47.7284983865
> 1.08E+01
> 112 P_Mix/Diag. 0.40E+00 1.0 9.35184146 33.6483124790
> -1.41E+01
> 113 P_Mix/Diag. 0.40E+00 1.0 11.09381528 39.4142038344
> 5.77E+00
> 114 P_Mix/Diag. 0.40E+00 1.0 8.78167760 44.2166201805
> 4.80E+00
> 115 P_Mix/Diag. 0.40E+00 1.0 10.29088044 47.0629845193
> 2.85E+00
> 116 P_Mix/Diag. 0.40E+00 1.0 7.97645104 53.0590922982
> 6.00E+00
> 117 P_Mix/Diag. 0.40E+00 1.0 11.48431463 34.8700439217
> -1.82E+01
> 118 P_Mix/Diag. 0.40E+00 1.0 9.51134377 49.7462386191
> 1.49E+01
> 119 P_Mix/Diag. 0.40E+00 1.0 8.33165575 58.2701842406
> 8.52E+00
> 120 P_Mix/Diag. 0.40E+00 1.0 9.45135978 57.0248751331
> -1.25E+00
> 121 P_Mix/Diag. 0.40E+00 1.0 9.78995228 60.3527714066
> 3.33E+00
> 122 P_Mix/Diag. 0.40E+00 1.0 9.58050799 49.0631227241
> -1.13E+01
> 123 P_Mix/Diag. 0.40E+00 1.0 8.58157162 55.8286927380
> 6.77E+00
> 124 P_Mix/Diag. 0.40E+00 1.0 8.85763309 63.0762217895
> 7.25E+00
> 125 P_Mix/Diag. 0.40E+00 1.0 10.09007709 56.4718639132
> -6.60E+00
> 126 P_Mix/Diag. 0.40E+00 1.0 8.92122317 67.0083024203
> 1.05E+01
> 127 P_Mix/Diag. 0.40E+00 1.0 9.12101962 46.9241911467
> -2.01E+01
> 128 P_Mix/Diag. 0.40E+00 1.0 7.86890960 57.0048547590
> 1.01E+01
> 129 P_Mix/Diag. 0.40E+00 1.0 9.54833866 61.4191619751
> 4.41E+00
> 130 P_Mix/Diag. 0.40E+00 1.0 9.23964448 50.5895405813
> -1.08E+01
> 131 P_Mix/Diag. 0.40E+00 1.0 9.33447213 63.6063221654
> 1.30E+01
> 132 P_Mix/Diag. 0.40E+00 1.0 9.27020277 45.0094116538
> -1.86E+01
> 133 P_Mix/Diag. 0.40E+00 1.0 8.21953052 55.2917533286
> 1.03E+01
> 134 P_Mix/Diag. 0.40E+00 1.0 8.55799791 59.0607953780
> 3.77E+00
> 135 P_Mix/Diag. 0.40E+00 1.0 10.01428997 45.3240086014
> -1.37E+01
> 136 P_Mix/Diag. 0.40E+00 1.0 8.93847122 61.5080170682
> 1.62E+01
> 137 P_Mix/Diag. 0.40E+00 1.0 9.28483340 43.8583277979
> -1.76E+01
> 138 P_Mix/Diag. 0.40E+00 1.0 8.05189455 53.0007189278
> 9.14E+00
> 139 P_Mix/Diag. 0.40E+00 1.0 8.12391437 53.4238577686
> 4.23E-01
> 140 P_Mix/Diag. 0.40E+00 1.0 9.75830260 42.3819907821
> -1.10E+01
> 141 P_Mix/Diag. 0.40E+00 1.0 8.03545961 55.5575372062
> 1.32E+01
> 142 P_Mix/Diag. 0.40E+00 1.0 9.60834946 41.5072166914
> -1.41E+01
> 143 P_Mix/Diag. 0.40E+00 1.0 8.60441487 49.8425006997
> 8.34E+00
> 144 P_Mix/Diag. 0.40E+00 1.0 7.95228966 45.2666785395
> -4.58E+00
> 145 P_Mix/Diag. 0.40E+00 1.0 10.30705726 40.4111988036
> -4.86E+00
> 146 P_Mix/Diag. 0.40E+00 1.0 7.98260074 49.6741173593
> 9.26E+00
> 147 P_Mix/Diag. 0.40E+00 1.0 10.52575457 38.6340741514
> -1.10E+01
> 148 P_Mix/Diag. 0.40E+00 1.0 7.89103946 47.3203739483
> 8.69E+00
> 149 P_Mix/Diag. 0.40E+00 1.0 8.58905937 37.3448763333
> -9.98E+00
> 150 P_Mix/Diag. 0.40E+00 1.0 9.91052452 38.7184110279
> 1.37E+00
> 151 P_Mix/Diag. 0.40E+00 1.0 8.23072759 42.6721106659
> 3.95E+00
> 152 P_Mix/Diag. 0.40E+00 1.0 10.84360264 36.8355773006
> -5.84E+00
> 153 P_Mix/Diag. 0.40E+00 1.0 7.16397956 48.4329046691
> 1.16E+01
> 154 P_Mix/Diag. 0.40E+00 1.0 9.53458243 32.8409681695
> -1.56E+01
> 155 P_Mix/Diag. 0.40E+00 1.0 10.83888906 39.7664231375
> 6.93E+00
> 156 P_Mix/Diag. 0.40E+00 1.0 8.58858396 45.1342520836
> 5.37E+00
> 157 P_Mix/Diag. 0.40E+00 1.0 10.90419018 49.3497850791
> 4.22E+00
> 158 P_Mix/Diag. 0.40E+00 1.0 9.43953828 53.4098192196
> 4.06E+00
> 159 P_Mix/Diag. 0.40E+00 1.0 11.46711970 35.6285354206
> -1.78E+01
> 160 P_Mix/Diag. 0.40E+00 1.0 9.70925799 51.3946640914
> 1.58E+01
> 161 P_Mix/Diag. 0.40E+00 1.0 8.41354895 60.2378831498
> 8.84E+00
> 162 P_Mix/Diag. 0.40E+00 1.0 9.26867314 58.0550978538
> -2.18E+00
> 163 P_Mix/Diag. 0.40E+00 1.0 9.78865589 61.5328639690
> 3.48E+00
> 164 P_Mix/Diag. 0.40E+00 1.0 9.48925035 49.8176648230
> -1.17E+01
> 165 P_Mix/Diag. 0.40E+00 1.0 8.53209401 55.5804339792
> 5.76E+00
> 166 P_Mix/Diag. 0.40E+00 1.0 8.70540359 62.7955103361
> 7.22E+00
> 167 P_Mix/Diag. 0.40E+00 1.0 9.73087669 56.4101848239
> -6.39E+00
> 168 P_Mix/Diag. 0.40E+00 1.0 9.00400688 66.9431514688
> 1.05E+01
> 169 P_Mix/Diag. 0.40E+00 1.0 9.21081562 46.5201277293
> -2.04E+01
> 170 P_Mix/Diag. 0.40E+00 1.0 8.06147809 57.5494987715
> 1.10E+01
> 171 P_Mix/Diag. 0.40E+00 1.0 9.65528647 61.1982550833
> 3.65E+00
> 172 P_Mix/Diag. 0.40E+00 1.0 9.12089266 50.1352146054
> -1.11E+01
> 173 P_Mix/Diag. 0.40E+00 1.0 9.24198361 63.4258196682
> 1.33E+01
> 174 P_Mix/Diag. 0.40E+00 1.0 9.34087295 44.7854243859
> -1.86E+01
> 175 P_Mix/Diag. 0.40E+00 1.0 8.15835937 55.2968775878
> 1.05E+01
> 176 P_Mix/Diag. 0.40E+00 1.0 8.45061334 58.3111724176
> 3.01E+00
> 177 P_Mix/Diag. 0.40E+00 1.0 10.00685059 44.7293921872
> -1.36E+01
> 178 P_Mix/Diag. 0.40E+00 1.0 8.93154198 60.9672055803
> 1.62E+01
> 179 P_Mix/Diag. 0.40E+00 1.0 9.53267306 42.8979371075
> -1.81E+01
> 180 P_Mix/Diag. 0.40E+00 1.0 8.11214571 52.7660835078
> 9.87E+00
> 181 P_Mix/Diag. 0.40E+00 1.0 8.04187210 51.6051927219
> -1.16E+00
> 182 P_Mix/Diag. 0.40E+00 1.0 9.98579819 42.4328985818
> -9.17E+00
> 183 P_Mix/Diag. 0.40E+00 1.0 7.90561196 54.9628079227
> 1.25E+01
> 184 P_Mix/Diag. 0.40E+00 1.0 9.62034488 40.9797692879
> -1.40E+01
> 185 P_Mix/Diag. 0.40E+00 1.0 8.64566321 49.3114274918
> 8.33E+00
> 186 P_Mix/Diag. 0.40E+00 1.0 8.09341381 43.4283783480
> -5.88E+00
> 187 P_Mix/Diag. 0.40E+00 1.0 10.09989857 40.4666352757
> -2.96E+00
> 188 P_Mix/Diag. 0.40E+00 1.0 7.84092862 48.1566461463
> 7.69E+00
> 189 P_Mix/Diag. 0.40E+00 1.0 10.54701109 38.3120017440
> -9.84E+00
> 190 P_Mix/Diag. 0.40E+00 1.0 7.65963563 47.2978075277
> 8.99E+00
> 191 P_Mix/Diag. 0.40E+00 1.0 8.82655355 36.0145019401
> -1.13E+01
> 192 P_Mix/Diag. 0.40E+00 1.0 10.16552791 39.4752731949
> 3.46E+00
> 193 P_Mix/Diag. 0.40E+00 1.0 9.16143779 41.8281096106
> 2.35E+00
> 194 P_Mix/Diag. 0.40E+00 1.0 10.45067293 38.3402598591
> -3.49E+00
> 195 P_Mix/Diag. 0.40E+00 1.0 7.12034065 49.6576862678
> 1.13E+01
> 196 P_Mix/Diag. 0.40E+00 1.0 10.28650991 32.8312466469
> -1.68E+01
> 197 P_Mix/Diag. 0.40E+00 1.0 10.98702576 42.3474262741
> 9.52E+00
> 198 P_Mix/Diag. 0.40E+00 1.0 8.21493388 50.3070413691
> 7.96E+00
> 199 P_Mix/Diag. 0.40E+00 1.0 10.22132845 52.2525678438
> 1.95E+00
> 200 P_Mix/Diag. 0.40E+00 1.0 9.27681105 54.9782519868
> 2.73E+00
> 201 P_Mix/Diag. 0.40E+00 1.0 10.27192829 41.6727961239
> -1.33E+01
> 202 P_Mix/Diag. 0.40E+00 1.0 9.77674760 54.1448563449
> 1.25E+01
> 203 P_Mix/Diag. 0.40E+00 1.0 8.79133580 60.9935658524
> 6.85E+00
> 204 P_Mix/Diag. 0.40E+00 1.0 10.12918806 58.3371352730
> -2.66E+00
> 205 P_Mix/Diag. 0.40E+00 1.0 9.22879284 65.7101206561
> 7.37E+00
> 206 P_Mix/Diag. 0.40E+00 1.0 9.07884382 48.6068394568
> -1.71E+01
> 207 P_Mix/Diag. 0.40E+00 1.0 8.25086284 55.6070385965
> 7.00E+00
> 208 P_Mix/Diag. 0.40E+00 1.0 8.72190880 62.6006837941
> 6.99E+00
> 209 P_Mix/Diag. 0.40E+00 1.0 9.21094231 55.6387534209
> -6.96E+00
> 210 P_Mix/Diag. 0.40E+00 1.0 9.23080329 65.8312702279
> 1.02E+01
> 211 P_Mix/Diag. 0.40E+00 1.0 9.35283921 46.4250645325
> -1.94E+01
> 212 P_Mix/Diag. 0.40E+00 1.0 8.42902313 57.5667948366
> 1.11E+01
> 213 P_Mix/Diag. 0.40E+00 1.0 9.71343590 62.0993425113
> 4.53E+00
> 214 P_Mix/Diag. 0.40E+00 1.0 9.13549309 48.3581309277
> -1.37E+01
> 215 P_Mix/Diag. 0.40E+00 1.0 8.83474087 63.2776909511
> 1.49E+01
> 216 P_Mix/Diag. 0.40E+00 1.0 9.04015989 44.8247622585
> -1.85E+01
> 217 P_Mix/Diag. 0.40E+00 1.0 8.18291969 54.5220495071
> 9.70E+00
> 218 P_Mix/Diag. 0.40E+00 1.0 8.64837300 56.8202112011
> 2.30E+00
> 219 P_Mix/Diag. 0.40E+00 1.0 9.72823103 44.6435629534
> -1.22E+01
> 220 P_Mix/Diag. 0.40E+00 1.0 8.51060602 59.1106662021
> 1.45E+01
> 221 P_Mix/Diag. 0.40E+00 1.0 9.54206080 42.2043069107
> -1.69E+01
> 222 P_Mix/Diag. 0.40E+00 1.0 8.26139867 52.4825816791
> 1.03E+01
> 223 P_Mix/Diag. 0.40E+00 1.0 7.97638473 49.6466488822
> -2.84E+00
> 224 P_Mix/Diag. 0.40E+00 1.0 10.24423608 42.2084583762
> -7.44E+00
> 225 P_Mix/Diag. 0.40E+00 1.0 7.92258144 53.5066365441
> 1.13E+01
> 226 P_Mix/Diag. 0.40E+00 1.0 10.81481868 40.0813754556
> -1.34E+01
> 227 P_Mix/Diag. 0.40E+00 1.0 8.41891376 49.5349575857
> 9.45E+00
> 228 P_Mix/Diag. 0.40E+00 1.0 7.84484728 41.3395892135
> -8.20E+00
> 229 P_Mix/Diag. 0.40E+00 1.0 10.13559982 40.0532485524
> -1.29E+00
> 230 P_Mix/Diag. 0.40E+00 1.0 7.96003678 46.5866299772
> 6.53E+00
> 231 P_Mix/Diag. 0.40E+00 1.0 10.89928453 37.5801318516
> -9.01E+00
> 232 P_Mix/Diag. 0.40E+00 1.0 7.65665779 47.3421566312
> 9.76E+00
> 233 P_Mix/Diag. 0.40E+00 1.0 8.95985631 35.3627355820
> -1.20E+01
> 234 P_Mix/Diag. 0.40E+00 1.0 11.05747790 38.8262543066
> 3.46E+00
> 235 P_Mix/Diag. 0.40E+00 1.0 9.38474435 42.0558055207
> 3.23E+00
> 236 P_Mix/Diag. 0.40E+00 1.0 10.00959808 42.2404872463
> 1.85E-01
> 237 P_Mix/Diag. 0.40E+00 1.0 7.80368128 51.4826377205
> 9.24E+00
> 238 P_Mix/Diag. 0.40E+00 1.0 11.22267891 33.7052866988
> -1.78E+01
> 239 P_Mix/Diag. 0.40E+00 1.0 10.02074328 45.9951220147
> 1.23E+01
> 240 P_Mix/Diag. 0.40E+00 1.0 7.84378215 54.6518404089
> 8.66E+00
> 241 P_Mix/Diag. 0.40E+00 1.0 10.53073315 56.5999988557
> 1.95E+00
> 242 P_Mix/Diag. 0.40E+00 1.0 8.91982886 56.6647388424
> 6.47E-02
> 243 P_Mix/Diag. 0.40E+00 1.0 9.86760358 45.5250550654
> -1.11E+01
> 244 P_Mix/Diag. 0.40E+00 1.0 9.12298061 55.9654357827
> 1.04E+01
> 245 P_Mix/Diag. 0.40E+00 1.0 9.12428932 63.4114727714
> 7.45E+00
> 246 P_Mix/Diag. 0.40E+00 1.0 10.15289836 57.4337791365
> -5.98E+00
> 247 P_Mix/Diag. 0.40E+00 1.0 8.88411758 67.9975641874
> 1.06E+01
> 248 P_Mix/Diag. 0.40E+00 1.0 9.22492541 46.9966020780
> -2.10E+01
> 249 P_Mix/Diag. 0.40E+00 1.0 7.74925573 56.6236433011
> 9.63E+00
> 250 P_Mix/Diag. 0.40E+00 1.0 9.19979374 62.3458400173
> 5.72E+00
> 251 P_Mix/Diag. 0.40E+00 1.0 9.28836548 52.1881767273
> -1.02E+01
> 252 P_Mix/Diag. 0.40E+00 1.0 9.11062720 63.9444040472
> 1.18E+01
> 253 P_Mix/Diag. 0.40E+00 1.0 9.33654238 45.2224282111
> -1.87E+01
> 254 P_Mix/Diag. 0.40E+00 1.0 8.53465975 55.9266140851
> 1.07E+01
> 255 P_Mix/Diag. 0.40E+00 1.0 9.09842927 60.2176632795
> 4.29E+00
> 256 P_Mix/Diag. 0.40E+00 1.0 9.62786051 46.1567574356
> -1.41E+01
> 257 P_Mix/Diag. 0.40E+00 1.0 8.87921382 62.0117282642
> 1.59E+01
> 258 P_Mix/Diag. 0.40E+00 1.0 9.28493829 43.9950639800
> -1.80E+01
> 259 P_Mix/Diag. 0.40E+00 1.0 8.09796302 53.4263141965
> 9.43E+00
> 260 P_Mix/Diag. 0.40E+00 1.0 8.05150159 54.3551935702
> 9.29E-01
> 261 P_Mix/Diag. 0.40E+00 1.0 9.74281886 42.9357044259
> -1.14E+01
> 262 P_Mix/Diag. 0.40E+00 1.0 8.24628813 57.0050423337
> 1.41E+01
> 263 P_Mix/Diag. 0.40E+00 1.0 9.61248910 40.9378017114
> -1.61E+01
> 264 P_Mix/Diag. 0.40E+00 1.0 8.63800571 51.4583696707
> 1.05E+01
> 265 P_Mix/Diag. 0.40E+00 1.0 7.91159407 46.6516660183
> -4.81E+00
> 266 P_Mix/Diag. 0.40E+00 1.0 10.36666748 40.8100692378
> -5.84E+00
> 267 P_Mix/Diag. 0.40E+00 1.0 7.87160081 51.0396433843
> 1.02E+01
> 268 P_Mix/Diag. 0.40E+00 1.0 10.03825266 39.2518955279
> -1.18E+01
> 269 P_Mix/Diag. 0.40E+00 1.0 8.21821895 48.3250590810
> 9.07E+00
> 270 P_Mix/Diag. 0.40E+00 1.0 8.32596063 38.2058417741
> -1.01E+01
> 271 P_Mix/Diag. 0.40E+00 1.0 9.89534823 39.2016170010
> 9.96E-01
> 272 P_Mix/Diag. 0.40E+00 1.0 8.28940585 44.4721957329
> 5.27E+00
> 273 P_Mix/Diag. 0.40E+00 1.0 11.03833322 37.4797035426
> -6.99E+00
> 274 P_Mix/Diag. 0.40E+00 1.0 7.58070050 47.3737915270
> 9.89E+00
> 275 P_Mix/Diag. 0.40E+00 1.0 9.23037983 34.2354771760
> -1.31E+01
> 276 P_Mix/Diag. 0.40E+00 1.0 11.15199395 39.1974089211
> 4.96E+00
> 277 P_Mix/Diag. 0.40E+00 1.0 8.82994623 43.9499392044
> 4.75E+00
> 278 P_Mix/Diag. 0.40E+00 1.0 10.12125210 45.8692419471
> 1.92E+00
> 279 P_Mix/Diag. 0.40E+00 1.0 7.87936022 52.8406213092
> 6.97E+00
> 280 P_Mix/Diag. 0.40E+00 1.0 11.42367377 34.5133352897
> -1.83E+01
> 281 P_Mix/Diag. 0.40E+00 1.0 9.45569452 48.9700764548
> 1.45E+01
> 282 P_Mix/Diag. 0.40E+00 1.0 7.95703500 57.4043075836
> 8.43E+00
> 283 P_Mix/Diag. 0.40E+00 1.0 9.74774353 57.1413839358
> -2.63E-01
> 284 P_Mix/Diag. 0.40E+00 1.0 9.69803101 59.3752770086
> 2.23E+00
> 285 P_Mix/Diag. 0.40E+00 1.0 9.64654554 48.5987233957
> -1.08E+01
> 286 P_Mix/Diag. 0.40E+00 1.0 8.63517841 55.7598835599
> 7.16E+00
> 287 P_Mix/Diag. 0.40E+00 1.0 8.91185975 63.0333904746
> 7.27E+00
> 288 P_Mix/Diag. 0.40E+00 1.0 10.10969251 56.8054989745
> -6.23E+00
> 289 P_Mix/Diag. 0.40E+00 1.0 8.89260886 67.1311287019
> 1.03E+01
> 290 P_Mix/Diag. 0.40E+00 1.0 9.11260664 46.9957376064
> -2.01E+01
> 291 P_Mix/Diag. 0.40E+00 1.0 7.78036590 56.9757453084
> 9.98E+00
> 292 P_Mix/Diag. 0.40E+00 1.0 9.47509557 61.6120844444
> 4.64E+00
> 293 P_Mix/Diag. 0.40E+00 1.0 9.27910451 50.7695394617
> -1.08E+01
> 294 P_Mix/Diag. 0.40E+00 1.0 9.26214749 63.5514106768
> 1.28E+01
> 295 P_Mix/Diag. 0.40E+00 1.0 9.22299509 45.1423101652
> -1.84E+01
> 296 P_Mix/Diag. 0.40E+00 1.0 8.27343678 55.3143734985
> 1.02E+01
> 297 P_Mix/Diag. 0.40E+00 1.0 8.66200050 59.4128621227
> 4.10E+00
> 298 P_Mix/Diag. 0.40E+00 1.0 9.93088605 45.5172485786
> -1.39E+01
> 299 P_Mix/Diag. 0.40E+00 1.0 8.92988945 61.6473724515
> 1.61E+01
> 300 P_Mix/Diag. 0.40E+00 1.0 9.20981922 43.9341682815
> -1.77E+01
> 301 P_Mix/Diag. 0.40E+00 1.0 8.07484497 53.2037948004
> 9.27E+00
> 302 P_Mix/Diag. 0.40E+00 1.0 8.09193693 53.7093911092
> 5.06E-01
> 303 P_Mix/Diag. 0.40E+00 1.0 9.76722171 42.6081788434
> -1.11E+01
> 304 P_Mix/Diag. 0.40E+00 1.0 7.95059105 56.0817386523
> 1.35E+01
> 305 P_Mix/Diag. 0.40E+00 1.0 9.62941117 41.2651520222
> -1.48E+01
> 306 P_Mix/Diag. 0.40E+00 1.0 8.57411677 50.5696152633
> 9.30E+00
> 307 P_Mix/Diag. 0.40E+00 1.0 7.85276455 45.6379853147
> -4.93E+00
> 308 P_Mix/Diag. 0.40E+00 1.0 10.31631065 40.6032423360
> -5.03E+00
> 309 P_Mix/Diag. 0.40E+00 1.0 7.98064879 50.2075648280
> 9.60E+00
> 310 P_Mix/Diag. 0.40E+00 1.0 10.10212907 39.0790935578
> -1.11E+01
> 311 P_Mix/Diag. 0.40E+00 1.0 8.13219728 47.4019364799
> 8.32E+00
> 312 P_Mix/Diag. 0.40E+00 1.0 8.56704944 37.7882019342
> -9.61E+00
> 313 P_Mix/Diag. 0.40E+00 1.0 9.89252517 38.8499009007
> 1.06E+00
> 314 P_Mix/Diag. 0.40E+00 1.0 8.17684997 43.6059719905
> 4.76E+00
> 315 P_Mix/Diag. 0.40E+00 1.0 10.92831153 36.9058865635
> -6.70E+00
> 316 P_Mix/Diag. 0.40E+00 1.0 7.22389000 47.7278789486
> 1.08E+01
> 317 P_Mix/Diag. 0.40E+00 1.0 9.35172650 33.6496167733
> -1.41E+01
> 318 P_Mix/Diag. 0.40E+00 1.0 11.09412668 39.4137914330
> 5.76E+00
> 319 P_Mix/Diag. 0.40E+00 1.0 8.78188492 44.2160439237
> 4.80E+00
> 320 P_Mix/Diag. 0.40E+00 1.0 10.29027501 47.0596086107
> 2.84E+00
> 321 P_Mix/Diag. 0.40E+00 1.0 7.97591912 53.0589105491
> 6.00E+00
> 322 P_Mix/Diag. 0.40E+00 1.0 11.48454802 34.8697471959
> -1.82E+01
> 323 P_Mix/Diag. 0.40E+00 1.0 9.51111027 49.7438515399
> 1.49E+01
> 324 P_Mix/Diag. 0.40E+00 1.0 8.33095710 58.2685930336
> 8.52E+00
> 325 P_Mix/Diag. 0.40E+00 1.0 9.45214978 57.0251557543
> -1.24E+00
> 326 P_Mix/Diag. 0.40E+00 1.0 9.78970623 60.3506050227
> 3.33E+00
> 327 P_Mix/Diag. 0.40E+00 1.0 9.58058570 49.0611909986
> -1.13E+01
> 328 P_Mix/Diag. 0.40E+00 1.0 8.58146846 55.8287671456
> 6.77E+00
> 329 P_Mix/Diag. 0.40E+00 1.0 8.85780517 63.0762742454
> 7.25E+00
> 330 P_Mix/Diag. 0.40E+00 1.0 10.09005788 56.4721159045
> -6.60E+00
> 331 P_Mix/Diag. 0.40E+00 1.0 8.92119115 67.0087930265
> 1.05E+01
> 332 P_Mix/Diag. 0.40E+00 1.0 9.12099018 46.9243542105
> -2.01E+01
> 333 P_Mix/Diag. 0.40E+00 1.0 7.86857211 57.0048459640
> 1.01E+01
> 334 P_Mix/Diag. 0.40E+00 1.0 9.54803488 61.4199001181
> 4.42E+00
> 335 P_Mix/Diag. 0.40E+00 1.0 9.23980218 50.5896777841
> -1.08E+01
> 336 P_Mix/Diag. 0.40E+00 1.0 9.33437334 63.6061687125
> 1.30E+01
> 337 P_Mix/Diag. 0.40E+00 1.0 9.26999373 45.0099552372
> -1.86E+01
> 338 P_Mix/Diag. 0.40E+00 1.0 8.21967881 55.2916969466
> 1.03E+01
> 339 P_Mix/Diag. 0.40E+00 1.0 8.55834482 59.0624144027
> 3.77E+00
> 340 P_Mix/Diag. 0.40E+00 1.0 10.01399704 45.3247550687
> -1.37E+01
> 341 P_Mix/Diag. 0.40E+00 1.0 8.93858980 61.5086978701
> 1.62E+01
> 342 P_Mix/Diag. 0.40E+00 1.0 9.28448022 43.8591568525
> -1.76E+01
> 343 P_Mix/Diag. 0.40E+00 1.0 8.05203949 53.0018106955
> 9.14E+00
> 344 P_Mix/Diag. 0.40E+00 1.0 8.12376634 53.4258912412
> 4.24E-01
> 345 P_Mix/Diag. 0.40E+00 1.0 9.75781500 42.3828112372
> -1.10E+01
> 346 P_Mix/Diag. 0.40E+00 1.0 8.03583299 55.5596838517
> 1.32E+01
> 347 P_Mix/Diag. 0.40E+00 1.0 9.60831209 41.5069852951
> -1.41E+01
> 348 P_Mix/Diag. 0.40E+00 1.0 8.60351470 49.8455027469
> 8.34E+00
> 349 P_Mix/Diag. 0.40E+00 1.0 7.95093219 45.2725087933
> -4.57E+00
> 350 P_Mix/Diag. 0.40E+00 1.0 10.30727919 40.4084826811
> -4.86E+00
> 351 P_Mix/Diag. 0.40E+00 1.0 7.98184885 49.6818925297
> 9.27E+00
> 352 P_Mix/Diag. 0.40E+00 1.0 10.52650829 38.6372681231
> -1.10E+01
> 353 P_Mix/Diag. 0.40E+00 1.0 7.89167934 47.3215274522
> 8.68E+00
> 354 P_Mix/Diag. 0.40E+00 1.0 8.58891073 37.3489606127
> -9.97E+00
> 355 P_Mix/Diag. 0.40E+00 1.0 9.91049771 38.7170697397
> 1.37E+00
> 356 P_Mix/Diag. 0.40E+00 1.0 8.23089900 42.6772912256
> 3.96E+00
> 357 P_Mix/Diag. 0.40E+00 1.0 10.84150083 36.8368715711
> -5.84E+00
> 358 P_Mix/Diag. 0.40E+00 1.0 7.16330105 48.4291280302
> 1.16E+01
> 359 P_Mix/Diag. 0.40E+00 1.0 9.53369335 32.8406515788
> -1.56E+01
> 360 P_Mix/Diag. 0.40E+00 1.0 10.84012347 39.7628752349
> 6.92E+00
> 361 P_Mix/Diag. 0.40E+00 1.0 8.59019151 45.1252408347
> 5.36E+00
> 362 P_Mix/Diag. 0.40E+00 1.0 10.90131712 49.3388258453
> 4.21E+00
> 363 P_Mix/Diag. 0.40E+00 1.0 9.43548736 53.4082201505
> 4.07E+00
> 364 P_Mix/Diag. 0.40E+00 1.0 11.46612286 35.6193818189
> -1.78E+01
> 365 P_Mix/Diag. 0.40E+00 1.0 9.71080932 51.3959130578
> 1.58E+01
> 366 P_Mix/Diag. 0.40E+00 1.0 8.41620886 60.2292736469
> 8.83E+00
> 367 P_Mix/Diag. 0.40E+00 1.0 9.26695224 58.0582659541
> -2.17E+00
> 368 P_Mix/Diag. 0.40E+00 1.0 9.78908871 61.5197095401
> 3.46E+00
> 369 P_Mix/Diag. 0.40E+00 1.0 9.49048813 49.8248218490
> -1.17E+01
> 370 P_Mix/Diag. 0.40E+00 1.0 8.53256360 55.5740413332
> 5.75E+00
> 371 P_Mix/Diag. 0.40E+00 1.0 8.70571789 62.7956699188
> 7.22E+00
> 372 P_Mix/Diag. 0.40E+00 1.0 9.73272784 56.4096858169
> -6.39E+00
> 373 P_Mix/Diag. 0.40E+00 1.0 9.00389178 66.9431438295
> 1.05E+01
> 374 P_Mix/Diag. 0.40E+00 1.0 9.21064288 46.5193201991
> -2.04E+01
> 375 P_Mix/Diag. 0.40E+00 1.0 8.05968513 57.5483306848
> 1.10E+01
> 376 P_Mix/Diag. 0.40E+00 1.0 9.65523830 61.1972794218
> 3.65E+00
> 377 P_Mix/Diag. 0.40E+00 1.0 9.12127617 50.1374682789
> -1.11E+01
> 378 P_Mix/Diag. 0.40E+00 1.0 9.24219065 63.4262758096
> 1.33E+01
> 379 P_Mix/Diag. 0.40E+00 1.0 9.34148284 44.7860262515
> -1.86E+01
> 380 P_Mix/Diag. 0.40E+00 1.0 8.15877491 55.2965375683
> 1.05E+01
> 381 P_Mix/Diag. 0.40E+00 1.0 8.45067749 58.3117966579
> 3.02E+00
> 382 P_Mix/Diag. 0.40E+00 1.0 10.00663850 44.7309849993
> -1.36E+01
> 383 P_Mix/Diag. 0.40E+00 1.0 8.93193108 60.9680834641
> 1.62E+01
> 384 P_Mix/Diag. 0.40E+00 1.0 9.53187425 42.9002309989
> -1.81E+01
> 385 P_Mix/Diag. 0.40E+00 1.0 8.11187678 52.7656132721
> 9.87E+00
> 386 P_Mix/Diag. 0.40E+00 1.0 8.04191435 51.6082715700
> -1.16E+00
> 387 P_Mix/Diag. 0.40E+00 1.0 9.98545442 42.4321912133
> -9.18E+00
> 388 P_Mix/Diag. 0.40E+00 1.0 7.90537241 54.9639418172
> 1.25E+01
> 389 P_Mix/Diag. 0.40E+00 1.0 9.62003204 40.9807108004
> -1.40E+01
> 390 P_Mix/Diag. 0.40E+00 1.0 8.64590168 49.3117836869
> 8.33E+00
> 391 P_Mix/Diag. 0.40E+00 1.0 8.09361190 43.4317509399
> -5.88E+00
> 392 P_Mix/Diag. 0.40E+00 1.0 10.10038907 40.4667343059
> -2.97E+00
> 393 P_Mix/Diag. 0.40E+00 1.0 7.84125559 48.1600245923
> 7.69E+00
> 394 P_Mix/Diag. 0.40E+00 1.0 10.54692594 38.3123365118
> -9.85E+00
> 395 P_Mix/Diag. 0.40E+00 1.0 7.65987268 47.2994418640
> 8.99E+00
> 396 P_Mix/Diag. 0.40E+00 1.0 8.82578404 36.0161556881
> -1.13E+01
> 397 P_Mix/Diag. 0.40E+00 1.0 10.16564010 39.4746328122
> 3.46E+00
> 398 P_Mix/Diag. 0.40E+00 1.0 9.15956723 41.8276970584
> 2.35E+00
> 399 P_Mix/Diag. 0.40E+00 1.0 10.45025193 38.3367341148
> -3.49E+00
> 400 P_Mix/Diag. 0.40E+00 1.0 7.11883130 49.6576077221
> 1.13E+01
> 401 P_Mix/Diag. 0.40E+00 1.0 10.28601423 32.8317357033
> -1.68E+01
> 402 P_Mix/Diag. 0.40E+00 1.0 10.98658350 42.3445737894
> 9.51E+00
> 403 P_Mix/Diag. 0.40E+00 1.0 8.21478946 50.3027785789
> 7.96E+00
> 404 P_Mix/Diag. 0.40E+00 1.0 10.22114924 52.2495245047
> 1.95E+00
> 405 P_Mix/Diag. 0.40E+00 1.0 9.27650451 54.9777393495
> 2.73E+00
> 406 P_Mix/Diag. 0.40E+00 1.0 10.27198775 41.6685764798
> -1.33E+01
> 407 P_Mix/Diag. 0.40E+00 1.0 9.77608009 54.1430828251
> 1.25E+01
> 408 P_Mix/Diag. 0.40E+00 1.0 8.79069044 60.9923328862
> 6.85E+00
> 409 P_Mix/Diag. 0.40E+00 1.0 10.12947379 58.3385193529
> -2.65E+00
> 410 P_Mix/Diag. 0.40E+00 1.0 9.22937751 65.7055993989
> 7.37E+00
> 411 P_Mix/Diag. 0.40E+00 1.0 9.07905061 48.6038615120
> -1.71E+01
> 412 P_Mix/Diag. 0.40E+00 1.0 8.25068979 55.6129143784
> 7.01E+00
> 413 P_Mix/Diag. 0.40E+00 1.0 8.72004842 62.5942283883
> 6.98E+00
> 414 P_Mix/Diag. 0.40E+00 1.0 9.21323771 55.6435086485
> -6.95E+00
> 415 P_Mix/Diag. 0.40E+00 1.0 9.23037297 65.8343263285
> 1.02E+01
> 416 P_Mix/Diag. 0.40E+00 1.0 9.35285319 46.4266309305
> -1.94E+01
> 417 P_Mix/Diag. 0.40E+00 1.0 8.42977547 57.5683559123
> 1.11E+01
> 418 P_Mix/Diag. 0.40E+00 1.0 9.71341019 62.0998636281
> 4.53E+00
> 419 P_Mix/Diag. 0.40E+00 1.0 9.13439968 48.3609587200
> -1.37E+01
> 420 P_Mix/Diag. 0.40E+00 1.0 8.83559371 63.2766952857
> 1.49E+01
> 421 P_Mix/Diag. 0.40E+00 1.0 9.04122818 44.8255482843
> -1.85E+01
> 422 P_Mix/Diag. 0.40E+00 1.0 8.18280084 54.5228728527
> 9.70E+00
> 423 P_Mix/Diag. 0.40E+00 1.0 8.64858144 56.8224677038
> 2.30E+00
> 424 P_Mix/Diag. 0.40E+00 1.0 9.72857031 44.6438246467
> -1.22E+01
> 425 P_Mix/Diag. 0.40E+00 1.0 8.51116690 59.1144462979
> 1.45E+01
> 426 P_Mix/Diag. 0.40E+00 1.0 9.54246566 42.2050359841
> -1.69E+01
> 427 P_Mix/Diag. 0.40E+00 1.0 8.26087345 52.4840931130
> 1.03E+01
> 428 P_Mix/Diag. 0.40E+00 1.0 7.97627664 49.6482177224
> -2.84E+00
> 429 P_Mix/Diag. 0.40E+00 1.0 10.24406497 42.2098838507
> -7.44E+00
> 430 P_Mix/Diag. 0.40E+00 1.0 7.92287654 53.5089574545
> 1.13E+01
> 431 P_Mix/Diag. 0.40E+00 1.0 10.81404178 40.0829285103
> -1.34E+01
> 432 P_Mix/Diag. 0.40E+00 1.0 8.41897196 49.5352105577
> 9.45E+00
> 433 P_Mix/Diag. 0.40E+00 1.0 7.84462134 41.3429870261
> -8.19E+00
> 434 P_Mix/Diag. 0.40E+00 1.0 10.13618152 40.0536860884
> -1.29E+00
> 435 P_Mix/Diag. 0.40E+00 1.0 7.95912243 46.5892261389
> 6.54E+00
> 436 P_Mix/Diag. 0.40E+00 1.0 10.89851805 37.5800164877
> -9.01E+00
> 437 P_Mix/Diag. 0.40E+00 1.0 7.65655446 47.3421879283
> 9.76E+00
> 438 P_Mix/Diag. 0.40E+00 1.0 8.95972042 35.3632203022
> -1.20E+01
> 439 P_Mix/Diag. 0.40E+00 1.0 11.05768311 38.8287864856
> 3.47E+00
> 440 P_Mix/Diag. 0.40E+00 1.0 9.38518949 42.0537364815
> 3.22E+00
> 441 P_Mix/Diag. 0.40E+00 1.0 10.01154873 42.2364045632
> 1.83E-01
> 442 P_Mix/Diag. 0.40E+00 1.0 7.80422143 51.4802974402
> 9.24E+00
> 443 P_Mix/Diag. 0.40E+00 1.0 11.22116129 33.7064994158
> -1.78E+01
> 444 P_Mix/Diag. 0.40E+00 1.0 10.02416464 45.9899964339
> 1.23E+01
> 445 P_Mix/Diag. 0.40E+00 1.0 7.84495294 54.6436428356
> 8.65E+00
> 446 P_Mix/Diag. 0.40E+00 1.0 10.53420371 56.5908099621
> 1.95E+00
> 447 P_Mix/Diag. 0.40E+00 1.0 8.91964486 56.6590184028
> 6.82E-02
> 448 P_Mix/Diag. 0.40E+00 1.0 9.87047909 45.5162096124
> -1.11E+01
> 449 P_Mix/Diag. 0.40E+00 1.0 9.12218218 55.9748050425
> 1.05E+01
> 450 P_Mix/Diag. 0.40E+00 1.0 9.12487913 63.4060311371
> 7.43E+00
> 451 P_Mix/Diag. 0.40E+00 1.0 10.15160390 57.4368414254
> -5.97E+00
> 452 P_Mix/Diag. 0.40E+00 1.0 8.88381168 67.9956673900
> 1.06E+01
> 453 P_Mix/Diag. 0.40E+00 1.0 9.22529961 46.9983692561
> -2.10E+01
> 454 P_Mix/Diag. 0.40E+00 1.0 7.74967869 56.6230734491
> 9.62E+00
> 455 P_Mix/Diag. 0.40E+00 1.0 9.19870836 62.3475234698
> 5.72E+00
> 456 P_Mix/Diag. 0.40E+00 1.0 9.28820982 52.1921671313
> -1.02E+01
> 457 P_Mix/Diag. 0.40E+00 1.0 9.11061705 63.9440692420
> 1.18E+01
> 458 P_Mix/Diag. 0.40E+00 1.0 9.33669773 45.2236697145
> -1.87E+01
> 459 P_Mix/Diag. 0.40E+00 1.0 8.53396010 55.9270682689
> 1.07E+01
> 460 P_Mix/Diag. 0.40E+00 1.0 9.09920395 60.2192770835
> 4.29E+00
> 461 P_Mix/Diag. 0.40E+00 1.0 9.62742369 46.1578006290
> -1.41E+01
> 462 P_Mix/Diag. 0.40E+00 1.0 8.87912458 62.0132449341
> 1.59E+01
> 463 P_Mix/Diag. 0.40E+00 1.0 9.28488392 43.9948626856
> -1.80E+01
> 464 P_Mix/Diag. 0.40E+00 1.0 8.09804434 53.4267887251
> 9.43E+00
> 465 P_Mix/Diag. 0.40E+00 1.0 8.05148700 54.3564792910
> 9.30E-01
> 466 P_Mix/Diag. 0.40E+00 1.0 9.74258908 42.9363831947
> -1.14E+01
> 467 P_Mix/Diag. 0.40E+00 1.0 8.24652695 57.0060831784
> 1.41E+01
> 468 P_Mix/Diag. 0.40E+00 1.0 9.61243377 40.9381103413
> -1.61E+01
> 469 P_Mix/Diag. 0.40E+00 1.0 8.63790960 51.4589791929
> 1.05E+01
> 470 P_Mix/Diag. 0.40E+00 1.0 7.91167839 46.6539021991
> -4.81E+00
> 471 P_Mix/Diag. 0.40E+00 1.0 10.36666881 40.8105922905
> -5.84E+00
> 472 P_Mix/Diag. 0.40E+00 1.0 7.87137110 51.0412546788
> 1.02E+01
> 473 P_Mix/Diag. 0.40E+00 1.0 10.03810462 39.2522398734
> -1.18E+01
> 474 P_Mix/Diag. 0.40E+00 1.0 8.21828686 48.3264086950
> 9.07E+00
> 475 P_Mix/Diag. 0.40E+00 1.0 8.32559103 38.2067304967
> -1.01E+01
> 476 P_Mix/Diag. 0.40E+00 1.0 9.89534858 39.2018664072
> 9.95E-01
> 477 P_Mix/Diag. 0.40E+00 1.0 8.28947158 44.4736413476
> 5.27E+00
> 478 P_Mix/Diag. 0.40E+00 1.0 11.03828866 37.4799389973
> -6.99E+00
> 479 P_Mix/Diag. 0.40E+00 1.0 7.58099690 47.3737466883
> 9.89E+00
> 480 P_Mix/Diag. 0.40E+00 1.0 9.23003535 34.2358664190
> -1.31E+01
> 481 P_Mix/Diag. 0.40E+00 1.0 11.15195695 39.1971415997
> 4.96E+00
> 482 P_Mix/Diag. 0.40E+00 1.0 8.82992910 43.9498089566
> 4.75E+00
> 483 P_Mix/Diag. 0.40E+00 1.0 10.12104410 45.8683756831
> 1.92E+00
> 484 P_Mix/Diag. 0.40E+00 1.0 7.87928476 52.8401747535
> 6.97E+00
> 485 P_Mix/Diag. 0.40E+00 1.0 11.42362920 34.5134392428
> -1.83E+01
> 486 P_Mix/Diag. 0.40E+00 1.0 9.45567827 48.9692426470
> 1.45E+01
> 487 P_Mix/Diag. 0.40E+00 1.0 7.95678744 57.4037425183
> 8.43E+00
> 488 P_Mix/Diag. 0.40E+00 1.0 9.74790701 57.1414802836
> -2.62E-01
> 489 P_Mix/Diag. 0.40E+00 1.0 9.69795921 59.3744841784
> 2.23E+00
> 490 P_Mix/Diag. 0.40E+00 1.0 9.64662596 48.5984926986
> -1.08E+01
> 491 P_Mix/Diag. 0.40E+00 1.0 8.63530806 55.7597373447
> 7.16E+00
> 492 P_Mix/Diag. 0.40E+00 1.0 8.91190351 63.0333927585
> 7.27E+00
> 493 P_Mix/Diag. 0.40E+00 1.0 10.10972185 56.8057722461
> -6.23E+00
> 494 P_Mix/Diag. 0.40E+00 1.0 8.89257917 67.1311687837
> 1.03E+01
> 495 P_Mix/Diag. 0.40E+00 1.0 9.11260335 46.9957749545
> -2.01E+01
> 496 P_Mix/Diag. 0.40E+00 1.0 7.78032919 56.9757068446
> 9.98E+00
> 497 P_Mix/Diag. 0.40E+00 1.0 9.47506239 61.6121781093
> 4.64E+00
> 498 P_Mix/Diag. 0.40E+00 1.0 9.27911933 50.7696993470
> -1.08E+01
> 499 P_Mix/Diag. 0.40E+00 1.0 9.26210462 63.5513867766
> 1.28E+01
> 500 P_Mix/Diag. 0.40E+00 1.0 9.22297917 45.1423624766
> -1.84E+01
>
> Leaving inner SCF loop after reaching 500 steps.
>
>
> Electronic density on regular grids: -255.9999999991
> 0.0000000009
> Core density on regular grids: 255.9999999562
> -0.0000000438
> Total charge density on r-space grids: -0.0000000429
> Total charge density g-space grids: -0.0000000429
>
> Overlap energy of the core charge distribution:
> 0.00000000021129
> Self energy of the core charge distribution:
> -656.51151540102558
> Core Hamiltonian energy:
> 301.90566640921327
> Hartree energy:
> 483.48197973778508
> Exchange-correlation energy:
> -83.73376826959297
>
> Total energy:
> 45.14236247659115
>
> *** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
>
>
> --
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