<div dir="ltr">Hi!<div><br></div><div>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.</div><div><br></div><div>Regards </div><div>Lucas Lodeiro</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">El lun, 7 dic 2020 a las 20:00, cp2kuser (<<a href="mailto:wilson...@gmail.com">wilson...@gmail.com</a>>) escribió:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><br>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.<br>Abinit converged on this structure with a PBE functional.<br>I also tried the DZVP-GTH-PBE basis set but it also failed to converge. Any suggestions are appreciated.<br>[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.<br><br>@SET SYSTEM silicon8<br>@SET LIBDIR ~/cp2k<br><br><br>&GLOBAL<br> PROJECT ${SYSTEM}<br> RUN_TYPE ENERGY<br> PRINT_LEVEL MEDIUM<br>&END GLOBAL<br>&FORCE_EVAL<br> METHOD Quickstep<br> STRESS_TENSOR ANALYTICAL<br> &DFT<br> BASIS_SET_FILE_NAME ~/abtstSi/cp2kmd/PBE/BASIS_MOLOPT<br> POTENTIAL_FILE_NAME ~/abtstSi/cp2kmd/PBE/GTH_POTENTIALS<br> &POISSON<br> PERIODIC XYZ<br> &END POISSON<br> &SCF<br> SCF_GUESS ATOMIC<br> EPS_SCF 1.0E-8<br> MAX_SCF 500<br> &END SCF<br> &XC<br> &XC_FUNCTIONAL PBE<br> &END XC_FUNCTIONAL<br> &END XC<br> &END DFT<br> &SUBSYS<br> &KIND Si<br> ELEMENT Si<br> BASIS_SET DZVP-MOLOPT-SR-GTH-q4<br> POTENTIAL GTH-PBE-q4<br> &END KIND<br> &CELL<br> ABC 7.68 10.86116 15.36<br> ALPHA_BETA_GAMMA 90.0 90.0 90.0<br> PERIODIC XYZ<br> &END CELL<br> &COORD<br>Si 7.05927 6.64266 5.37576<br>Si 1.76237 9.252659999999999 5.21654<br>Si 1.22129 10.0626 10.6935<br>Si 2.6313200000000005 1.9667599999999998 12.6966<br>Si 6.8577 8.98551 4.63333<br>Si 1.83598 3.60553 7.161880000000001<br>Si 7.35508 0.528038 5.59927<br>Si 3.9881700000000007 9.96088 0.6837730000000001<br>Si 1.8054 0.803562 4.11245<br>Si 7.63652 2.6251399999999996 0.546681<br>Si 1.08848 0.709195 1.7654<br>Si 0.7939940000000001 7.6549499999999995 11.3353<br>Si 0.123084 0.9485609999999999 9.42303<br>Si 6.44041 2.60145 4.83899<br>Si 1.42496 4.16918 15.2986<br>Si 4.4713 7.25779 12.83<br>Si 2.46468 7.359639999999999 14.24<br>Si 6.9968 1.29906 14.058600000000002<br>Si 6.08778 10.2214 15.0148<br>Si 3.5213200000000002 4.75244 9.93462<br>Si 1.8154100000000002 3.8253399999999997 11.5148<br>Si 5.65175 4.03603 6.687490000000001<br>Si 7.52268 7.27055 0.699091<br>Si 4.51691 2.88637 2.9541<br>Si 3.3048 7.84857 4.20158<br>Si 7.156880000000001 9.50139 1.82017<br>Si 7.43061 3.1365499999999997 10.5857<br>Si 1.0672 5.350579999999999 13.299500000000002<br>Si 5.28622 9.39642 12.561000000000002<br>Si 1.1846200000000002 0.18134899999999998 12.9538<br>Si 3.1005 5.90203 7.56032<br>Si 6.701040000000001 10.0717 7.5551<br>Si 5.76607 5.066889999999999 11.0669<br>Si 4.519260000000001 6.08691 5.54111<br>Si 3.41978 7.47243 1.41607<br>Si 4.1169 0.37773099999999993 11.3865<br>Si 5.632110000000001 2.36772 12.2505<br>Si 4.60556 7.57004 8.80234<br>Si 3.19236 4.68417 3.79859<br>Si 3.38263 1.45833 1.21872<br>Si 1.4199 1.16354 7.33426<br>Si 3.31172 2.83036 14.804700000000002<br>Si 6.33074 3.99995 2.03448<br>Si 4.865850000000001 9.68236 3.13388<br>Si 7.478370000000001 4.1583 8.27792<br>Si 4.263060000000001 0.7377769999999999 4.33558<br>Si 0.7445280000000001 6.71793 7.63183<br>Si 1.7130400000000001 5.84304 1.83262<br>Si 4.86432 8.66803 6.547920000000001<br>Si 3.16261 6.99151 10.881300000000001<br>Si 7.483300000000001 8.274009999999999 13.7653<br>Si 6.364810000000001 9.18195 10.1728<br>Si 0.0874567 4.91559 3.78355<br>Si 6.81633 6.657199999999999 9.667010000000001<br>Si 1.46051 3.19541 4.84721<br>Si 1.2459 9.04408 7.58636<br>Si 6.28422 5.63362 13.235<br>Si 5.39731 3.9856199999999995 14.5655<br>Si 5.41372 6.109999999999999 0.813683<br>Si 4.09035 2.86163 8.28733<br>Si 1.7804 9.85183 15.001300000000002<br>Si 3.10574 9.46592 9.22525<br>Si 4.91753 0.752929 9.04135<br>Si 3.5791200000000005 0.0752674 6.74137<br> &END COORD<br> &END SUBSYS<br><div>&END FORCE_EVAL</div><div><br></div><div><br> SCF WAVEFUNCTION OPTIMIZATION<br><br> Step Update method Time Convergence Total energy Change<br> ------------------------------------------------------------------------------<br> 1 P_Mix/Diag. 0.40E+00 0.8 0.99273371 -254.0519287177 -2.54E+02<br> 2 P_Mix/Diag. 0.40E+00 1.0 0.69184970 -252.6684223674 1.38E+00<br> 3 P_Mix/Diag. 0.40E+00 1.0 0.46302447 -251.8058883261 8.63E-01<br> 4 P_Mix/Diag. 0.40E+00 1.0 1.88703902 -250.5705201450 1.24E+00<br> 5 P_Mix/Diag. 0.40E+00 1.0 10.44813187 -207.0420581805 4.35E+01<br> 6 P_Mix/Diag. 0.40E+00 1.0 6.22431920 -22.0916998378 1.85E+02<br> 7 P_Mix/Diag. 0.40E+00 1.0 7.20512333 -38.8562678963 -1.68E+01<br> 8 P_Mix/Diag. 0.40E+00 1.0 6.46083909 -42.1044783695 -3.25E+00<br> 9 P_Mix/Diag. 0.40E+00 1.0 10.19207300 -71.1460818429 -2.90E+01<br> 10 P_Mix/Diag. 0.40E+00 1.0 10.36175831 -12.9401774313 5.82E+01<br> 11 P_Mix/Diag. 0.40E+00 1.0 8.42555984 12.5410954743 2.55E+01<br> 12 P_Mix/Diag. 0.40E+00 1.0 14.25587566 -8.3869805209 -2.09E+01<br> 13 P_Mix/Diag. 0.40E+00 1.0 7.85292944 25.8219086958 3.42E+01<br> 14 P_Mix/Diag. 0.40E+00 1.0 15.00765777 11.2873281263 -1.45E+01<br> 15 P_Mix/Diag. 0.40E+00 1.0 10.70325236 25.9941553833 1.47E+01<br> 16 P_Mix/Diag. 0.40E+00 1.0 12.00914708 63.3256381268 3.73E+01<br> 17 P_Mix/Diag. 0.40E+00 1.0 9.17233644 31.2004960722 -3.21E+01<br> 18 P_Mix/Diag. 0.40E+00 1.0 8.18720382 50.3269986443 1.91E+01<br> 19 P_Mix/Diag. 0.40E+00 1.0 10.29246655 33.8184581242 -1.65E+01<br> 20 P_Mix/Diag. 0.40E+00 1.0 7.11319555 50.0541651885 1.62E+01<br> 21 P_Mix/Diag. 0.40E+00 1.0 10.84712715 35.1909377431 -1.49E+01<br> 22 P_Mix/Diag. 0.40E+00 1.0 7.91832637 48.3731877677 1.32E+01<br> 23 P_Mix/Diag. 0.40E+00 1.0 7.99924127 40.7890664413 -7.58E+00<br> 24 P_Mix/Diag. 0.40E+00 1.0 10.58312121 39.6968929918 -1.09E+00<br> 25 P_Mix/Diag. 0.40E+00 1.0 8.03142964 46.4717710123 6.77E+00<br> 26 P_Mix/Diag. 0.40E+00 1.0 10.51285414 38.3503474472 -8.12E+00<br> 27 P_Mix/Diag. 0.40E+00 1.0 7.63882778 45.9857169605 7.64E+00<br> 28 P_Mix/Diag. 0.40E+00 1.0 8.91150350 35.3804101850 -1.06E+01<br> 29 P_Mix/Diag. 0.40E+00 1.0 11.16096440 38.8048627663 3.42E+00<br> 30 P_Mix/Diag. 0.40E+00 1.0 9.55953013 42.4998606892 3.69E+00<br> 31 P_Mix/Diag. 0.40E+00 1.0 9.95599467 42.3699727466 -1.30E-01<br> 32 P_Mix/Diag. 0.40E+00 1.0 7.80547152 51.4419412067 9.07E+00<br> 33 P_Mix/Diag. 0.40E+00 1.0 11.24606889 33.6330170724 -1.78E+01<br> 34 P_Mix/Diag. 0.40E+00 1.0 9.75074124 46.0937475743 1.25E+01<br> 35 P_Mix/Diag. 0.40E+00 1.0 7.81723094 54.5222907912 8.43E+00<br> 36 P_Mix/Diag. 0.40E+00 1.0 10.19927530 56.7978369726 2.28E+00<br> 37 P_Mix/Diag. 0.40E+00 1.0 8.90454710 56.8259009533 2.81E-02<br> 38 P_Mix/Diag. 0.40E+00 1.0 9.80061456 45.6273528471 -1.12E+01<br> 39 P_Mix/Diag. 0.40E+00 1.0 9.11576028 55.8629202481 1.02E+01<br> 40 P_Mix/Diag. 0.40E+00 1.0 9.11507202 63.4888270562 7.63E+00<br> 41 P_Mix/Diag. 0.40E+00 1.0 10.15756591 57.3924184010 -6.10E+00<br> 42 P_Mix/Diag. 0.40E+00 1.0 8.89356230 68.0135430213 1.06E+01<br> 43 P_Mix/Diag. 0.40E+00 1.0 9.22166543 46.9466664200 -2.11E+01<br> 44 P_Mix/Diag. 0.40E+00 1.0 7.74595848 56.6383471166 9.69E+00<br> 45 P_Mix/Diag. 0.40E+00 1.0 9.21542620 62.3258434464 5.69E+00<br> 46 P_Mix/Diag. 0.40E+00 1.0 9.29037241 52.1299330147 -1.02E+01<br> 47 P_Mix/Diag. 0.40E+00 1.0 9.11045794 63.9497423606 1.18E+01<br> 48 P_Mix/Diag. 0.40E+00 1.0 9.33518163 45.2076786469 -1.87E+01<br> 49 P_Mix/Diag. 0.40E+00 1.0 8.53674976 55.9220624176 1.07E+01<br> 50 P_Mix/Diag. 0.40E+00 1.0 9.08966012 60.2032535337 4.28E+00<br> 51 P_Mix/Diag. 0.40E+00 1.0 9.63141590 46.1434976677 -1.41E+01<br> 52 P_Mix/Diag. 0.40E+00 1.0 8.87994894 62.0006752794 1.59E+01<br> 53 P_Mix/Diag. 0.40E+00 1.0 9.28505423 43.9964376304 -1.80E+01<br> 54 P_Mix/Diag. 0.40E+00 1.0 8.09735057 53.4221982955 9.43E+00<br> 55 P_Mix/Diag. 0.40E+00 1.0 8.05130964 54.3422791755 9.20E-01<br> 56 P_Mix/Diag. 0.40E+00 1.0 9.74495053 42.9284434277 -1.14E+01<br> 57 P_Mix/Diag. 0.40E+00 1.0 8.24368334 56.9936452918 1.41E+01<br> 58 P_Mix/Diag. 0.40E+00 1.0 9.61312003 40.9351023212 -1.61E+01<br> 59 P_Mix/Diag. 0.40E+00 1.0 8.63877989 51.4519941640 1.05E+01<br> 60 P_Mix/Diag. 0.40E+00 1.0 7.91085201 46.6303341506 -4.82E+00<br> 61 P_Mix/Diag. 0.40E+00 1.1 10.36663588 40.8046287811 -5.83E+00<br> 62 P_Mix/Diag. 0.40E+00 1.0 7.87385208 51.0237449422 1.02E+01<br> 63 P_Mix/Diag. 0.40E+00 1.0 10.03971198 39.2485799659 -1.18E+01<br> 64 P_Mix/Diag. 0.40E+00 1.0 8.21749591 48.3112902820 9.06E+00<br> 65 P_Mix/Diag. 0.40E+00 1.0 8.32968307 38.1970679668 -1.01E+01<br> 66 P_Mix/Diag. 0.40E+00 1.0 9.89533834 39.1991614441 1.00E+00<br> 67 P_Mix/Diag. 0.40E+00 1.0 8.28872752 44.4578341106 5.26E+00<br> 68 P_Mix/Diag. 0.40E+00 1.0 11.03873527 37.4773734804 -6.98E+00<br> 69 P_Mix/Diag. 0.40E+00 1.0 7.57768876 47.3743510859 9.90E+00<br> 70 P_Mix/Diag. 0.40E+00 1.0 9.23382184 34.2314958680 -1.31E+01<br> 71 P_Mix/Diag. 0.40E+00 1.0 11.15235839 39.2000837673 4.97E+00<br> 72 P_Mix/Diag. 0.40E+00 1.0 8.83010876 43.9512812423 4.75E+00<br> 73 P_Mix/Diag. 0.40E+00 1.0 10.12333516 45.8780350381 1.93E+00<br> 74 P_Mix/Diag. 0.40E+00 1.0 7.88011362 52.8450062271 6.97E+00<br> 75 P_Mix/Diag. 0.40E+00 1.0 11.42413423 34.5123734107 -1.83E+01<br> 76 P_Mix/Diag. 0.40E+00 1.0 9.45586249 48.9784122354 1.45E+01<br> 77 P_Mix/Diag. 0.40E+00 1.0 7.95952669 57.4099902450 8.43E+00<br> 78 P_Mix/Diag. 0.40E+00 1.0 9.74609999 57.1404418229 -2.70E-01<br> 79 P_Mix/Diag. 0.40E+00 1.0 9.69874776 59.3832180054 2.24E+00<br> 80 P_Mix/Diag. 0.40E+00 1.0 9.64573937 48.6010338971 -1.08E+01<br> 81 P_Mix/Diag. 0.40E+00 1.0 8.63389113 55.7613520105 7.16E+00<br> 82 P_Mix/Diag. 0.40E+00 1.0 8.91142346 63.0333894702 7.27E+00<br> 83 P_Mix/Diag. 0.40E+00 1.0 10.10939953 56.8027507080 -6.23E+00<br> 84 P_Mix/Diag. 0.40E+00 1.0 8.89290543 67.1307294483 1.03E+01<br> 85 P_Mix/Diag. 0.40E+00 1.0 9.11264001 46.9953592825 -2.01E+01<br> 86 P_Mix/Diag. 0.40E+00 1.0 7.78073544 56.9761331071 9.98E+00<br> 87 P_Mix/Diag. 0.40E+00 1.0 9.47542840 61.6111437722 4.64E+00<br> 88 P_Mix/Diag. 0.40E+00 1.0 9.27895537 50.7679386885 -1.08E+01<br> 89 P_Mix/Diag. 0.40E+00 1.0 9.26257789 63.5516513494 1.28E+01<br> 90 P_Mix/Diag. 0.40E+00 1.0 9.22315572 45.1417838382 -1.84E+01<br> 91 P_Mix/Diag. 0.40E+00 1.0 8.27316940 55.3140707153 1.02E+01<br> 92 P_Mix/Diag. 0.40E+00 1.0 8.66144965 59.4115884334 4.10E+00<br> 93 P_Mix/Diag. 0.40E+00 1.0 9.93128273 45.5162402182 -1.39E+01<br> 94 P_Mix/Diag. 0.40E+00 1.0 8.92995351 61.6469663083 1.61E+01<br> 95 P_Mix/Diag. 0.40E+00 1.0 9.21010938 43.9340148032 -1.77E+01<br> 96 P_Mix/Diag. 0.40E+00 1.0 8.07477636 53.2032051193 9.27E+00<br> 97 P_Mix/Diag. 0.40E+00 1.0 8.09206902 53.7085263400 5.05E-01<br> 98 P_Mix/Diag. 0.40E+00 1.0 9.76686808 42.6073508503 -1.11E+01<br> 99 P_Mix/Diag. 0.40E+00 1.0 7.94980364 56.0800164718 1.35E+01<br> 100 P_Mix/Diag. 0.40E+00 1.0 9.62923419 41.2663673873 -1.48E+01<br> 101 P_Mix/Diag. 0.40E+00 1.0 8.57405140 50.5675515865 9.30E+00<br> 102 P_Mix/Diag. 0.40E+00 1.0 7.85288265 45.6371858674 -4.93E+00<br> 103 P_Mix/Diag. 0.40E+00 1.0 10.31625420 40.6022180513 -5.03E+00<br> 104 P_Mix/Diag. 0.40E+00 1.0 7.98062607 50.2061756954 9.60E+00<br> 105 P_Mix/Diag. 0.40E+00 1.0 10.10230667 39.0784576530 -1.11E+01<br> 106 P_Mix/Diag. 0.40E+00 1.0 8.13194449 47.4007923962 8.32E+00<br> 107 P_Mix/Diag. 0.40E+00 1.0 8.56745680 37.7871767106 -9.61E+00<br> 108 P_Mix/Diag. 0.40E+00 1.0 9.89254533 38.8491434081 1.06E+00<br> 109 P_Mix/Diag. 0.40E+00 1.0 8.17674933 43.6043622804 4.76E+00<br> 110 P_Mix/Diag. 0.40E+00 1.0 10.92769565 36.9052853574 -6.70E+00<br> 111 P_Mix/Diag. 0.40E+00 1.0 7.22324623 47.7284983865 1.08E+01<br> 112 P_Mix/Diag. 0.40E+00 1.0 9.35184146 33.6483124790 -1.41E+01<br> 113 P_Mix/Diag. 0.40E+00 1.0 11.09381528 39.4142038344 5.77E+00<br> 114 P_Mix/Diag. 0.40E+00 1.0 8.78167760 44.2166201805 4.80E+00<br> 115 P_Mix/Diag. 0.40E+00 1.0 10.29088044 47.0629845193 2.85E+00<br> 116 P_Mix/Diag. 0.40E+00 1.0 7.97645104 53.0590922982 6.00E+00<br> 117 P_Mix/Diag. 0.40E+00 1.0 11.48431463 34.8700439217 -1.82E+01<br> 118 P_Mix/Diag. 0.40E+00 1.0 9.51134377 49.7462386191 1.49E+01<br> 119 P_Mix/Diag. 0.40E+00 1.0 8.33165575 58.2701842406 8.52E+00<br> 120 P_Mix/Diag. 0.40E+00 1.0 9.45135978 57.0248751331 -1.25E+00<br> 121 P_Mix/Diag. 0.40E+00 1.0 9.78995228 60.3527714066 3.33E+00<br> 122 P_Mix/Diag. 0.40E+00 1.0 9.58050799 49.0631227241 -1.13E+01<br> 123 P_Mix/Diag. 0.40E+00 1.0 8.58157162 55.8286927380 6.77E+00<br> 124 P_Mix/Diag. 0.40E+00 1.0 8.85763309 63.0762217895 7.25E+00<br> 125 P_Mix/Diag. 0.40E+00 1.0 10.09007709 56.4718639132 -6.60E+00<br> 126 P_Mix/Diag. 0.40E+00 1.0 8.92122317 67.0083024203 1.05E+01<br> 127 P_Mix/Diag. 0.40E+00 1.0 9.12101962 46.9241911467 -2.01E+01<br> 128 P_Mix/Diag. 0.40E+00 1.0 7.86890960 57.0048547590 1.01E+01<br> 129 P_Mix/Diag. 0.40E+00 1.0 9.54833866 61.4191619751 4.41E+00<br> 130 P_Mix/Diag. 0.40E+00 1.0 9.23964448 50.5895405813 -1.08E+01<br> 131 P_Mix/Diag. 0.40E+00 1.0 9.33447213 63.6063221654 1.30E+01<br> 132 P_Mix/Diag. 0.40E+00 1.0 9.27020277 45.0094116538 -1.86E+01<br> 133 P_Mix/Diag. 0.40E+00 1.0 8.21953052 55.2917533286 1.03E+01<br> 134 P_Mix/Diag. 0.40E+00 1.0 8.55799791 59.0607953780 3.77E+00<br> 135 P_Mix/Diag. 0.40E+00 1.0 10.01428997 45.3240086014 -1.37E+01<br> 136 P_Mix/Diag. 0.40E+00 1.0 8.93847122 61.5080170682 1.62E+01<br> 137 P_Mix/Diag. 0.40E+00 1.0 9.28483340 43.8583277979 -1.76E+01<br> 138 P_Mix/Diag. 0.40E+00 1.0 8.05189455 53.0007189278 9.14E+00<br> 139 P_Mix/Diag. 0.40E+00 1.0 8.12391437 53.4238577686 4.23E-01<br> 140 P_Mix/Diag. 0.40E+00 1.0 9.75830260 42.3819907821 -1.10E+01<br> 141 P_Mix/Diag. 0.40E+00 1.0 8.03545961 55.5575372062 1.32E+01<br> 142 P_Mix/Diag. 0.40E+00 1.0 9.60834946 41.5072166914 -1.41E+01<br> 143 P_Mix/Diag. 0.40E+00 1.0 8.60441487 49.8425006997 8.34E+00<br> 144 P_Mix/Diag. 0.40E+00 1.0 7.95228966 45.2666785395 -4.58E+00<br> 145 P_Mix/Diag. 0.40E+00 1.0 10.30705726 40.4111988036 -4.86E+00<br> 146 P_Mix/Diag. 0.40E+00 1.0 7.98260074 49.6741173593 9.26E+00<br> 147 P_Mix/Diag. 0.40E+00 1.0 10.52575457 38.6340741514 -1.10E+01<br> 148 P_Mix/Diag. 0.40E+00 1.0 7.89103946 47.3203739483 8.69E+00<br> 149 P_Mix/Diag. 0.40E+00 1.0 8.58905937 37.3448763333 -9.98E+00<br> 150 P_Mix/Diag. 0.40E+00 1.0 9.91052452 38.7184110279 1.37E+00<br> 151 P_Mix/Diag. 0.40E+00 1.0 8.23072759 42.6721106659 3.95E+00<br> 152 P_Mix/Diag. 0.40E+00 1.0 10.84360264 36.8355773006 -5.84E+00<br> 153 P_Mix/Diag. 0.40E+00 1.0 7.16397956 48.4329046691 1.16E+01<br> 154 P_Mix/Diag. 0.40E+00 1.0 9.53458243 32.8409681695 -1.56E+01<br> 155 P_Mix/Diag. 0.40E+00 1.0 10.83888906 39.7664231375 6.93E+00<br> 156 P_Mix/Diag. 0.40E+00 1.0 8.58858396 45.1342520836 5.37E+00<br> 157 P_Mix/Diag. 0.40E+00 1.0 10.90419018 49.3497850791 4.22E+00<br> 158 P_Mix/Diag. 0.40E+00 1.0 9.43953828 53.4098192196 4.06E+00<br> 159 P_Mix/Diag. 0.40E+00 1.0 11.46711970 35.6285354206 -1.78E+01<br> 160 P_Mix/Diag. 0.40E+00 1.0 9.70925799 51.3946640914 1.58E+01<br> 161 P_Mix/Diag. 0.40E+00 1.0 8.41354895 60.2378831498 8.84E+00<br> 162 P_Mix/Diag. 0.40E+00 1.0 9.26867314 58.0550978538 -2.18E+00<br> 163 P_Mix/Diag. 0.40E+00 1.0 9.78865589 61.5328639690 3.48E+00<br> 164 P_Mix/Diag. 0.40E+00 1.0 9.48925035 49.8176648230 -1.17E+01<br> 165 P_Mix/Diag. 0.40E+00 1.0 8.53209401 55.5804339792 5.76E+00<br> 166 P_Mix/Diag. 0.40E+00 1.0 8.70540359 62.7955103361 7.22E+00<br> 167 P_Mix/Diag. 0.40E+00 1.0 9.73087669 56.4101848239 -6.39E+00<br> 168 P_Mix/Diag. 0.40E+00 1.0 9.00400688 66.9431514688 1.05E+01<br> 169 P_Mix/Diag. 0.40E+00 1.0 9.21081562 46.5201277293 -2.04E+01<br> 170 P_Mix/Diag. 0.40E+00 1.0 8.06147809 57.5494987715 1.10E+01<br> 171 P_Mix/Diag. 0.40E+00 1.0 9.65528647 61.1982550833 3.65E+00<br> 172 P_Mix/Diag. 0.40E+00 1.0 9.12089266 50.1352146054 -1.11E+01<br> 173 P_Mix/Diag. 0.40E+00 1.0 9.24198361 63.4258196682 1.33E+01<br> 174 P_Mix/Diag. 0.40E+00 1.0 9.34087295 44.7854243859 -1.86E+01<br> 175 P_Mix/Diag. 0.40E+00 1.0 8.15835937 55.2968775878 1.05E+01<br> 176 P_Mix/Diag. 0.40E+00 1.0 8.45061334 58.3111724176 3.01E+00<br> 177 P_Mix/Diag. 0.40E+00 1.0 10.00685059 44.7293921872 -1.36E+01<br> 178 P_Mix/Diag. 0.40E+00 1.0 8.93154198 60.9672055803 1.62E+01<br> 179 P_Mix/Diag. 0.40E+00 1.0 9.53267306 42.8979371075 -1.81E+01<br> 180 P_Mix/Diag. 0.40E+00 1.0 8.11214571 52.7660835078 9.87E+00<br> 181 P_Mix/Diag. 0.40E+00 1.0 8.04187210 51.6051927219 -1.16E+00<br> 182 P_Mix/Diag. 0.40E+00 1.0 9.98579819 42.4328985818 -9.17E+00<br> 183 P_Mix/Diag. 0.40E+00 1.0 7.90561196 54.9628079227 1.25E+01<br> 184 P_Mix/Diag. 0.40E+00 1.0 9.62034488 40.9797692879 -1.40E+01<br> 185 P_Mix/Diag. 0.40E+00 1.0 8.64566321 49.3114274918 8.33E+00<br> 186 P_Mix/Diag. 0.40E+00 1.0 8.09341381 43.4283783480 -5.88E+00<br> 187 P_Mix/Diag. 0.40E+00 1.0 10.09989857 40.4666352757 -2.96E+00<br> 188 P_Mix/Diag. 0.40E+00 1.0 7.84092862 48.1566461463 7.69E+00<br> 189 P_Mix/Diag. 0.40E+00 1.0 10.54701109 38.3120017440 -9.84E+00<br> 190 P_Mix/Diag. 0.40E+00 1.0 7.65963563 47.2978075277 8.99E+00<br> 191 P_Mix/Diag. 0.40E+00 1.0 8.82655355 36.0145019401 -1.13E+01<br> 192 P_Mix/Diag. 0.40E+00 1.0 10.16552791 39.4752731949 3.46E+00<br> 193 P_Mix/Diag. 0.40E+00 1.0 9.16143779 41.8281096106 2.35E+00<br> 194 P_Mix/Diag. 0.40E+00 1.0 10.45067293 38.3402598591 -3.49E+00<br> 195 P_Mix/Diag. 0.40E+00 1.0 7.12034065 49.6576862678 1.13E+01<br> 196 P_Mix/Diag. 0.40E+00 1.0 10.28650991 32.8312466469 -1.68E+01<br> 197 P_Mix/Diag. 0.40E+00 1.0 10.98702576 42.3474262741 9.52E+00<br> 198 P_Mix/Diag. 0.40E+00 1.0 8.21493388 50.3070413691 7.96E+00<br> 199 P_Mix/Diag. 0.40E+00 1.0 10.22132845 52.2525678438 1.95E+00<br> 200 P_Mix/Diag. 0.40E+00 1.0 9.27681105 54.9782519868 2.73E+00<br> 201 P_Mix/Diag. 0.40E+00 1.0 10.27192829 41.6727961239 -1.33E+01<br> 202 P_Mix/Diag. 0.40E+00 1.0 9.77674760 54.1448563449 1.25E+01<br> 203 P_Mix/Diag. 0.40E+00 1.0 8.79133580 60.9935658524 6.85E+00<br> 204 P_Mix/Diag. 0.40E+00 1.0 10.12918806 58.3371352730 -2.66E+00<br> 205 P_Mix/Diag. 0.40E+00 1.0 9.22879284 65.7101206561 7.37E+00<br> 206 P_Mix/Diag. 0.40E+00 1.0 9.07884382 48.6068394568 -1.71E+01<br> 207 P_Mix/Diag. 0.40E+00 1.0 8.25086284 55.6070385965 7.00E+00<br> 208 P_Mix/Diag. 0.40E+00 1.0 8.72190880 62.6006837941 6.99E+00<br> 209 P_Mix/Diag. 0.40E+00 1.0 9.21094231 55.6387534209 -6.96E+00<br> 210 P_Mix/Diag. 0.40E+00 1.0 9.23080329 65.8312702279 1.02E+01<br> 211 P_Mix/Diag. 0.40E+00 1.0 9.35283921 46.4250645325 -1.94E+01<br> 212 P_Mix/Diag. 0.40E+00 1.0 8.42902313 57.5667948366 1.11E+01<br> 213 P_Mix/Diag. 0.40E+00 1.0 9.71343590 62.0993425113 4.53E+00<br> 214 P_Mix/Diag. 0.40E+00 1.0 9.13549309 48.3581309277 -1.37E+01<br> 215 P_Mix/Diag. 0.40E+00 1.0 8.83474087 63.2776909511 1.49E+01<br> 216 P_Mix/Diag. 0.40E+00 1.0 9.04015989 44.8247622585 -1.85E+01<br> 217 P_Mix/Diag. 0.40E+00 1.0 8.18291969 54.5220495071 9.70E+00<br> 218 P_Mix/Diag. 0.40E+00 1.0 8.64837300 56.8202112011 2.30E+00<br> 219 P_Mix/Diag. 0.40E+00 1.0 9.72823103 44.6435629534 -1.22E+01<br> 220 P_Mix/Diag. 0.40E+00 1.0 8.51060602 59.1106662021 1.45E+01<br> 221 P_Mix/Diag. 0.40E+00 1.0 9.54206080 42.2043069107 -1.69E+01<br> 222 P_Mix/Diag. 0.40E+00 1.0 8.26139867 52.4825816791 1.03E+01<br> 223 P_Mix/Diag. 0.40E+00 1.0 7.97638473 49.6466488822 -2.84E+00<br> 224 P_Mix/Diag. 0.40E+00 1.0 10.24423608 42.2084583762 -7.44E+00<br> 225 P_Mix/Diag. 0.40E+00 1.0 7.92258144 53.5066365441 1.13E+01<br> 226 P_Mix/Diag. 0.40E+00 1.0 10.81481868 40.0813754556 -1.34E+01<br> 227 P_Mix/Diag. 0.40E+00 1.0 8.41891376 49.5349575857 9.45E+00<br> 228 P_Mix/Diag. 0.40E+00 1.0 7.84484728 41.3395892135 -8.20E+00<br> 229 P_Mix/Diag. 0.40E+00 1.0 10.13559982 40.0532485524 -1.29E+00<br> 230 P_Mix/Diag. 0.40E+00 1.0 7.96003678 46.5866299772 6.53E+00<br> 231 P_Mix/Diag. 0.40E+00 1.0 10.89928453 37.5801318516 -9.01E+00<br> 232 P_Mix/Diag. 0.40E+00 1.0 7.65665779 47.3421566312 9.76E+00<br> 233 P_Mix/Diag. 0.40E+00 1.0 8.95985631 35.3627355820 -1.20E+01<br> 234 P_Mix/Diag. 0.40E+00 1.0 11.05747790 38.8262543066 3.46E+00<br> 235 P_Mix/Diag. 0.40E+00 1.0 9.38474435 42.0558055207 3.23E+00<br> 236 P_Mix/Diag. 0.40E+00 1.0 10.00959808 42.2404872463 1.85E-01<br> 237 P_Mix/Diag. 0.40E+00 1.0 7.80368128 51.4826377205 9.24E+00<br> 238 P_Mix/Diag. 0.40E+00 1.0 11.22267891 33.7052866988 -1.78E+01<br> 239 P_Mix/Diag. 0.40E+00 1.0 10.02074328 45.9951220147 1.23E+01<br> 240 P_Mix/Diag. 0.40E+00 1.0 7.84378215 54.6518404089 8.66E+00<br> 241 P_Mix/Diag. 0.40E+00 1.0 10.53073315 56.5999988557 1.95E+00<br> 242 P_Mix/Diag. 0.40E+00 1.0 8.91982886 56.6647388424 6.47E-02<br> 243 P_Mix/Diag. 0.40E+00 1.0 9.86760358 45.5250550654 -1.11E+01<br> 244 P_Mix/Diag. 0.40E+00 1.0 9.12298061 55.9654357827 1.04E+01<br> 245 P_Mix/Diag. 0.40E+00 1.0 9.12428932 63.4114727714 7.45E+00<br> 246 P_Mix/Diag. 0.40E+00 1.0 10.15289836 57.4337791365 -5.98E+00<br> 247 P_Mix/Diag. 0.40E+00 1.0 8.88411758 67.9975641874 1.06E+01<br> 248 P_Mix/Diag. 0.40E+00 1.0 9.22492541 46.9966020780 -2.10E+01<br> 249 P_Mix/Diag. 0.40E+00 1.0 7.74925573 56.6236433011 9.63E+00<br> 250 P_Mix/Diag. 0.40E+00 1.0 9.19979374 62.3458400173 5.72E+00<br> 251 P_Mix/Diag. 0.40E+00 1.0 9.28836548 52.1881767273 -1.02E+01<br> 252 P_Mix/Diag. 0.40E+00 1.0 9.11062720 63.9444040472 1.18E+01<br> 253 P_Mix/Diag. 0.40E+00 1.0 9.33654238 45.2224282111 -1.87E+01<br> 254 P_Mix/Diag. 0.40E+00 1.0 8.53465975 55.9266140851 1.07E+01<br> 255 P_Mix/Diag. 0.40E+00 1.0 9.09842927 60.2176632795 4.29E+00<br> 256 P_Mix/Diag. 0.40E+00 1.0 9.62786051 46.1567574356 -1.41E+01<br> 257 P_Mix/Diag. 0.40E+00 1.0 8.87921382 62.0117282642 1.59E+01<br> 258 P_Mix/Diag. 0.40E+00 1.0 9.28493829 43.9950639800 -1.80E+01<br> 259 P_Mix/Diag. 0.40E+00 1.0 8.09796302 53.4263141965 9.43E+00<br> 260 P_Mix/Diag. 0.40E+00 1.0 8.05150159 54.3551935702 9.29E-01<br> 261 P_Mix/Diag. 0.40E+00 1.0 9.74281886 42.9357044259 -1.14E+01<br> 262 P_Mix/Diag. 0.40E+00 1.0 8.24628813 57.0050423337 1.41E+01<br> 263 P_Mix/Diag. 0.40E+00 1.0 9.61248910 40.9378017114 -1.61E+01<br> 264 P_Mix/Diag. 0.40E+00 1.0 8.63800571 51.4583696707 1.05E+01<br> 265 P_Mix/Diag. 0.40E+00 1.0 7.91159407 46.6516660183 -4.81E+00<br> 266 P_Mix/Diag. 0.40E+00 1.0 10.36666748 40.8100692378 -5.84E+00<br> 267 P_Mix/Diag. 0.40E+00 1.0 7.87160081 51.0396433843 1.02E+01<br> 268 P_Mix/Diag. 0.40E+00 1.0 10.03825266 39.2518955279 -1.18E+01<br> 269 P_Mix/Diag. 0.40E+00 1.0 8.21821895 48.3250590810 9.07E+00<br> 270 P_Mix/Diag. 0.40E+00 1.0 8.32596063 38.2058417741 -1.01E+01<br> 271 P_Mix/Diag. 0.40E+00 1.0 9.89534823 39.2016170010 9.96E-01<br> 272 P_Mix/Diag. 0.40E+00 1.0 8.28940585 44.4721957329 5.27E+00<br> 273 P_Mix/Diag. 0.40E+00 1.0 11.03833322 37.4797035426 -6.99E+00<br> 274 P_Mix/Diag. 0.40E+00 1.0 7.58070050 47.3737915270 9.89E+00<br> 275 P_Mix/Diag. 0.40E+00 1.0 9.23037983 34.2354771760 -1.31E+01<br> 276 P_Mix/Diag. 0.40E+00 1.0 11.15199395 39.1974089211 4.96E+00<br> 277 P_Mix/Diag. 0.40E+00 1.0 8.82994623 43.9499392044 4.75E+00<br> 278 P_Mix/Diag. 0.40E+00 1.0 10.12125210 45.8692419471 1.92E+00<br> 279 P_Mix/Diag. 0.40E+00 1.0 7.87936022 52.8406213092 6.97E+00<br> 280 P_Mix/Diag. 0.40E+00 1.0 11.42367377 34.5133352897 -1.83E+01<br> 281 P_Mix/Diag. 0.40E+00 1.0 9.45569452 48.9700764548 1.45E+01<br> 282 P_Mix/Diag. 0.40E+00 1.0 7.95703500 57.4043075836 8.43E+00<br> 283 P_Mix/Diag. 0.40E+00 1.0 9.74774353 57.1413839358 -2.63E-01<br> 284 P_Mix/Diag. 0.40E+00 1.0 9.69803101 59.3752770086 2.23E+00<br> 285 P_Mix/Diag. 0.40E+00 1.0 9.64654554 48.5987233957 -1.08E+01<br> 286 P_Mix/Diag. 0.40E+00 1.0 8.63517841 55.7598835599 7.16E+00<br> 287 P_Mix/Diag. 0.40E+00 1.0 8.91185975 63.0333904746 7.27E+00<br> 288 P_Mix/Diag. 0.40E+00 1.0 10.10969251 56.8054989745 -6.23E+00<br> 289 P_Mix/Diag. 0.40E+00 1.0 8.89260886 67.1311287019 1.03E+01<br> 290 P_Mix/Diag. 0.40E+00 1.0 9.11260664 46.9957376064 -2.01E+01<br> 291 P_Mix/Diag. 0.40E+00 1.0 7.78036590 56.9757453084 9.98E+00<br> 292 P_Mix/Diag. 0.40E+00 1.0 9.47509557 61.6120844444 4.64E+00<br> 293 P_Mix/Diag. 0.40E+00 1.0 9.27910451 50.7695394617 -1.08E+01<br> 294 P_Mix/Diag. 0.40E+00 1.0 9.26214749 63.5514106768 1.28E+01<br> 295 P_Mix/Diag. 0.40E+00 1.0 9.22299509 45.1423101652 -1.84E+01<br> 296 P_Mix/Diag. 0.40E+00 1.0 8.27343678 55.3143734985 1.02E+01<br> 297 P_Mix/Diag. 0.40E+00 1.0 8.66200050 59.4128621227 4.10E+00<br> 298 P_Mix/Diag. 0.40E+00 1.0 9.93088605 45.5172485786 -1.39E+01<br> 299 P_Mix/Diag. 0.40E+00 1.0 8.92988945 61.6473724515 1.61E+01<br> 300 P_Mix/Diag. 0.40E+00 1.0 9.20981922 43.9341682815 -1.77E+01<br> 301 P_Mix/Diag. 0.40E+00 1.0 8.07484497 53.2037948004 9.27E+00<br> 302 P_Mix/Diag. 0.40E+00 1.0 8.09193693 53.7093911092 5.06E-01<br> 303 P_Mix/Diag. 0.40E+00 1.0 9.76722171 42.6081788434 -1.11E+01<br> 304 P_Mix/Diag. 0.40E+00 1.0 7.95059105 56.0817386523 1.35E+01<br> 305 P_Mix/Diag. 0.40E+00 1.0 9.62941117 41.2651520222 -1.48E+01<br> 306 P_Mix/Diag. 0.40E+00 1.0 8.57411677 50.5696152633 9.30E+00<br> 307 P_Mix/Diag. 0.40E+00 1.0 7.85276455 45.6379853147 -4.93E+00<br> 308 P_Mix/Diag. 0.40E+00 1.0 10.31631065 40.6032423360 -5.03E+00<br> 309 P_Mix/Diag. 0.40E+00 1.0 7.98064879 50.2075648280 9.60E+00<br> 310 P_Mix/Diag. 0.40E+00 1.0 10.10212907 39.0790935578 -1.11E+01<br> 311 P_Mix/Diag. 0.40E+00 1.0 8.13219728 47.4019364799 8.32E+00<br> 312 P_Mix/Diag. 0.40E+00 1.0 8.56704944 37.7882019342 -9.61E+00<br> 313 P_Mix/Diag. 0.40E+00 1.0 9.89252517 38.8499009007 1.06E+00<br> 314 P_Mix/Diag. 0.40E+00 1.0 8.17684997 43.6059719905 4.76E+00<br> 315 P_Mix/Diag. 0.40E+00 1.0 10.92831153 36.9058865635 -6.70E+00<br> 316 P_Mix/Diag. 0.40E+00 1.0 7.22389000 47.7278789486 1.08E+01<br> 317 P_Mix/Diag. 0.40E+00 1.0 9.35172650 33.6496167733 -1.41E+01<br> 318 P_Mix/Diag. 0.40E+00 1.0 11.09412668 39.4137914330 5.76E+00<br> 319 P_Mix/Diag. 0.40E+00 1.0 8.78188492 44.2160439237 4.80E+00<br> 320 P_Mix/Diag. 0.40E+00 1.0 10.29027501 47.0596086107 2.84E+00<br> 321 P_Mix/Diag. 0.40E+00 1.0 7.97591912 53.0589105491 6.00E+00<br> 322 P_Mix/Diag. 0.40E+00 1.0 11.48454802 34.8697471959 -1.82E+01<br> 323 P_Mix/Diag. 0.40E+00 1.0 9.51111027 49.7438515399 1.49E+01<br> 324 P_Mix/Diag. 0.40E+00 1.0 8.33095710 58.2685930336 8.52E+00<br> 325 P_Mix/Diag. 0.40E+00 1.0 9.45214978 57.0251557543 -1.24E+00<br> 326 P_Mix/Diag. 0.40E+00 1.0 9.78970623 60.3506050227 3.33E+00<br> 327 P_Mix/Diag. 0.40E+00 1.0 9.58058570 49.0611909986 -1.13E+01<br> 328 P_Mix/Diag. 0.40E+00 1.0 8.58146846 55.8287671456 6.77E+00<br> 329 P_Mix/Diag. 0.40E+00 1.0 8.85780517 63.0762742454 7.25E+00<br> 330 P_Mix/Diag. 0.40E+00 1.0 10.09005788 56.4721159045 -6.60E+00<br> 331 P_Mix/Diag. 0.40E+00 1.0 8.92119115 67.0087930265 1.05E+01<br> 332 P_Mix/Diag. 0.40E+00 1.0 9.12099018 46.9243542105 -2.01E+01<br> 333 P_Mix/Diag. 0.40E+00 1.0 7.86857211 57.0048459640 1.01E+01<br> 334 P_Mix/Diag. 0.40E+00 1.0 9.54803488 61.4199001181 4.42E+00<br> 335 P_Mix/Diag. 0.40E+00 1.0 9.23980218 50.5896777841 -1.08E+01<br> 336 P_Mix/Diag. 0.40E+00 1.0 9.33437334 63.6061687125 1.30E+01<br> 337 P_Mix/Diag. 0.40E+00 1.0 9.26999373 45.0099552372 -1.86E+01<br> 338 P_Mix/Diag. 0.40E+00 1.0 8.21967881 55.2916969466 1.03E+01<br> 339 P_Mix/Diag. 0.40E+00 1.0 8.55834482 59.0624144027 3.77E+00<br> 340 P_Mix/Diag. 0.40E+00 1.0 10.01399704 45.3247550687 -1.37E+01<br> 341 P_Mix/Diag. 0.40E+00 1.0 8.93858980 61.5086978701 1.62E+01<br> 342 P_Mix/Diag. 0.40E+00 1.0 9.28448022 43.8591568525 -1.76E+01<br> 343 P_Mix/Diag. 0.40E+00 1.0 8.05203949 53.0018106955 9.14E+00<br> 344 P_Mix/Diag. 0.40E+00 1.0 8.12376634 53.4258912412 4.24E-01<br> 345 P_Mix/Diag. 0.40E+00 1.0 9.75781500 42.3828112372 -1.10E+01<br> 346 P_Mix/Diag. 0.40E+00 1.0 8.03583299 55.5596838517 1.32E+01<br> 347 P_Mix/Diag. 0.40E+00 1.0 9.60831209 41.5069852951 -1.41E+01<br> 348 P_Mix/Diag. 0.40E+00 1.0 8.60351470 49.8455027469 8.34E+00<br> 349 P_Mix/Diag. 0.40E+00 1.0 7.95093219 45.2725087933 -4.57E+00<br> 350 P_Mix/Diag. 0.40E+00 1.0 10.30727919 40.4084826811 -4.86E+00<br> 351 P_Mix/Diag. 0.40E+00 1.0 7.98184885 49.6818925297 9.27E+00<br> 352 P_Mix/Diag. 0.40E+00 1.0 10.52650829 38.6372681231 -1.10E+01<br> 353 P_Mix/Diag. 0.40E+00 1.0 7.89167934 47.3215274522 8.68E+00<br> 354 P_Mix/Diag. 0.40E+00 1.0 8.58891073 37.3489606127 -9.97E+00<br> 355 P_Mix/Diag. 0.40E+00 1.0 9.91049771 38.7170697397 1.37E+00<br> 356 P_Mix/Diag. 0.40E+00 1.0 8.23089900 42.6772912256 3.96E+00<br> 357 P_Mix/Diag. 0.40E+00 1.0 10.84150083 36.8368715711 -5.84E+00<br> 358 P_Mix/Diag. 0.40E+00 1.0 7.16330105 48.4291280302 1.16E+01<br> 359 P_Mix/Diag. 0.40E+00 1.0 9.53369335 32.8406515788 -1.56E+01<br> 360 P_Mix/Diag. 0.40E+00 1.0 10.84012347 39.7628752349 6.92E+00<br> 361 P_Mix/Diag. 0.40E+00 1.0 8.59019151 45.1252408347 5.36E+00<br> 362 P_Mix/Diag. 0.40E+00 1.0 10.90131712 49.3388258453 4.21E+00<br> 363 P_Mix/Diag. 0.40E+00 1.0 9.43548736 53.4082201505 4.07E+00<br> 364 P_Mix/Diag. 0.40E+00 1.0 11.46612286 35.6193818189 -1.78E+01<br> 365 P_Mix/Diag. 0.40E+00 1.0 9.71080932 51.3959130578 1.58E+01<br> 366 P_Mix/Diag. 0.40E+00 1.0 8.41620886 60.2292736469 8.83E+00<br> 367 P_Mix/Diag. 0.40E+00 1.0 9.26695224 58.0582659541 -2.17E+00<br> 368 P_Mix/Diag. 0.40E+00 1.0 9.78908871 61.5197095401 3.46E+00<br> 369 P_Mix/Diag. 0.40E+00 1.0 9.49048813 49.8248218490 -1.17E+01<br> 370 P_Mix/Diag. 0.40E+00 1.0 8.53256360 55.5740413332 5.75E+00<br> 371 P_Mix/Diag. 0.40E+00 1.0 8.70571789 62.7956699188 7.22E+00<br> 372 P_Mix/Diag. 0.40E+00 1.0 9.73272784 56.4096858169 -6.39E+00<br> 373 P_Mix/Diag. 0.40E+00 1.0 9.00389178 66.9431438295 1.05E+01<br> 374 P_Mix/Diag. 0.40E+00 1.0 9.21064288 46.5193201991 -2.04E+01<br> 375 P_Mix/Diag. 0.40E+00 1.0 8.05968513 57.5483306848 1.10E+01<br> 376 P_Mix/Diag. 0.40E+00 1.0 9.65523830 61.1972794218 3.65E+00<br> 377 P_Mix/Diag. 0.40E+00 1.0 9.12127617 50.1374682789 -1.11E+01<br> 378 P_Mix/Diag. 0.40E+00 1.0 9.24219065 63.4262758096 1.33E+01<br> 379 P_Mix/Diag. 0.40E+00 1.0 9.34148284 44.7860262515 -1.86E+01<br> 380 P_Mix/Diag. 0.40E+00 1.0 8.15877491 55.2965375683 1.05E+01<br> 381 P_Mix/Diag. 0.40E+00 1.0 8.45067749 58.3117966579 3.02E+00<br> 382 P_Mix/Diag. 0.40E+00 1.0 10.00663850 44.7309849993 -1.36E+01<br> 383 P_Mix/Diag. 0.40E+00 1.0 8.93193108 60.9680834641 1.62E+01<br> 384 P_Mix/Diag. 0.40E+00 1.0 9.53187425 42.9002309989 -1.81E+01<br> 385 P_Mix/Diag. 0.40E+00 1.0 8.11187678 52.7656132721 9.87E+00<br> 386 P_Mix/Diag. 0.40E+00 1.0 8.04191435 51.6082715700 -1.16E+00<br> 387 P_Mix/Diag. 0.40E+00 1.0 9.98545442 42.4321912133 -9.18E+00<br> 388 P_Mix/Diag. 0.40E+00 1.0 7.90537241 54.9639418172 1.25E+01<br> 389 P_Mix/Diag. 0.40E+00 1.0 9.62003204 40.9807108004 -1.40E+01<br> 390 P_Mix/Diag. 0.40E+00 1.0 8.64590168 49.3117836869 8.33E+00<br> 391 P_Mix/Diag. 0.40E+00 1.0 8.09361190 43.4317509399 -5.88E+00<br> 392 P_Mix/Diag. 0.40E+00 1.0 10.10038907 40.4667343059 -2.97E+00<br> 393 P_Mix/Diag. 0.40E+00 1.0 7.84125559 48.1600245923 7.69E+00<br> 394 P_Mix/Diag. 0.40E+00 1.0 10.54692594 38.3123365118 -9.85E+00<br> 395 P_Mix/Diag. 0.40E+00 1.0 7.65987268 47.2994418640 8.99E+00<br> 396 P_Mix/Diag. 0.40E+00 1.0 8.82578404 36.0161556881 -1.13E+01<br> 397 P_Mix/Diag. 0.40E+00 1.0 10.16564010 39.4746328122 3.46E+00<br> 398 P_Mix/Diag. 0.40E+00 1.0 9.15956723 41.8276970584 2.35E+00<br> 399 P_Mix/Diag. 0.40E+00 1.0 10.45025193 38.3367341148 -3.49E+00<br> 400 P_Mix/Diag. 0.40E+00 1.0 7.11883130 49.6576077221 1.13E+01<br> 401 P_Mix/Diag. 0.40E+00 1.0 10.28601423 32.8317357033 -1.68E+01<br> 402 P_Mix/Diag. 0.40E+00 1.0 10.98658350 42.3445737894 9.51E+00<br> 403 P_Mix/Diag. 0.40E+00 1.0 8.21478946 50.3027785789 7.96E+00<br> 404 P_Mix/Diag. 0.40E+00 1.0 10.22114924 52.2495245047 1.95E+00<br> 405 P_Mix/Diag. 0.40E+00 1.0 9.27650451 54.9777393495 2.73E+00<br> 406 P_Mix/Diag. 0.40E+00 1.0 10.27198775 41.6685764798 -1.33E+01<br> 407 P_Mix/Diag. 0.40E+00 1.0 9.77608009 54.1430828251 1.25E+01<br> 408 P_Mix/Diag. 0.40E+00 1.0 8.79069044 60.9923328862 6.85E+00<br> 409 P_Mix/Diag. 0.40E+00 1.0 10.12947379 58.3385193529 -2.65E+00<br> 410 P_Mix/Diag. 0.40E+00 1.0 9.22937751 65.7055993989 7.37E+00<br> 411 P_Mix/Diag. 0.40E+00 1.0 9.07905061 48.6038615120 -1.71E+01<br> 412 P_Mix/Diag. 0.40E+00 1.0 8.25068979 55.6129143784 7.01E+00<br> 413 P_Mix/Diag. 0.40E+00 1.0 8.72004842 62.5942283883 6.98E+00<br> 414 P_Mix/Diag. 0.40E+00 1.0 9.21323771 55.6435086485 -6.95E+00<br> 415 P_Mix/Diag. 0.40E+00 1.0 9.23037297 65.8343263285 1.02E+01<br> 416 P_Mix/Diag. 0.40E+00 1.0 9.35285319 46.4266309305 -1.94E+01<br> 417 P_Mix/Diag. 0.40E+00 1.0 8.42977547 57.5683559123 1.11E+01<br> 418 P_Mix/Diag. 0.40E+00 1.0 9.71341019 62.0998636281 4.53E+00<br> 419 P_Mix/Diag. 0.40E+00 1.0 9.13439968 48.3609587200 -1.37E+01<br> 420 P_Mix/Diag. 0.40E+00 1.0 8.83559371 63.2766952857 1.49E+01<br> 421 P_Mix/Diag. 0.40E+00 1.0 9.04122818 44.8255482843 -1.85E+01<br> 422 P_Mix/Diag. 0.40E+00 1.0 8.18280084 54.5228728527 9.70E+00<br> 423 P_Mix/Diag. 0.40E+00 1.0 8.64858144 56.8224677038 2.30E+00<br> 424 P_Mix/Diag. 0.40E+00 1.0 9.72857031 44.6438246467 -1.22E+01<br> 425 P_Mix/Diag. 0.40E+00 1.0 8.51116690 59.1144462979 1.45E+01<br> 426 P_Mix/Diag. 0.40E+00 1.0 9.54246566 42.2050359841 -1.69E+01<br> 427 P_Mix/Diag. 0.40E+00 1.0 8.26087345 52.4840931130 1.03E+01<br> 428 P_Mix/Diag. 0.40E+00 1.0 7.97627664 49.6482177224 -2.84E+00<br> 429 P_Mix/Diag. 0.40E+00 1.0 10.24406497 42.2098838507 -7.44E+00<br> 430 P_Mix/Diag. 0.40E+00 1.0 7.92287654 53.5089574545 1.13E+01<br> 431 P_Mix/Diag. 0.40E+00 1.0 10.81404178 40.0829285103 -1.34E+01<br> 432 P_Mix/Diag. 0.40E+00 1.0 8.41897196 49.5352105577 9.45E+00<br> 433 P_Mix/Diag. 0.40E+00 1.0 7.84462134 41.3429870261 -8.19E+00<br> 434 P_Mix/Diag. 0.40E+00 1.0 10.13618152 40.0536860884 -1.29E+00<br> 435 P_Mix/Diag. 0.40E+00 1.0 7.95912243 46.5892261389 6.54E+00<br> 436 P_Mix/Diag. 0.40E+00 1.0 10.89851805 37.5800164877 -9.01E+00<br> 437 P_Mix/Diag. 0.40E+00 1.0 7.65655446 47.3421879283 9.76E+00<br> 438 P_Mix/Diag. 0.40E+00 1.0 8.95972042 35.3632203022 -1.20E+01<br> 439 P_Mix/Diag. 0.40E+00 1.0 11.05768311 38.8287864856 3.47E+00<br> 440 P_Mix/Diag. 0.40E+00 1.0 9.38518949 42.0537364815 3.22E+00<br> 441 P_Mix/Diag. 0.40E+00 1.0 10.01154873 42.2364045632 1.83E-01<br> 442 P_Mix/Diag. 0.40E+00 1.0 7.80422143 51.4802974402 9.24E+00<br> 443 P_Mix/Diag. 0.40E+00 1.0 11.22116129 33.7064994158 -1.78E+01<br> 444 P_Mix/Diag. 0.40E+00 1.0 10.02416464 45.9899964339 1.23E+01<br> 445 P_Mix/Diag. 0.40E+00 1.0 7.84495294 54.6436428356 8.65E+00<br> 446 P_Mix/Diag. 0.40E+00 1.0 10.53420371 56.5908099621 1.95E+00<br> 447 P_Mix/Diag. 0.40E+00 1.0 8.91964486 56.6590184028 6.82E-02<br> 448 P_Mix/Diag. 0.40E+00 1.0 9.87047909 45.5162096124 -1.11E+01<br> 449 P_Mix/Diag. 0.40E+00 1.0 9.12218218 55.9748050425 1.05E+01<br> 450 P_Mix/Diag. 0.40E+00 1.0 9.12487913 63.4060311371 7.43E+00<br> 451 P_Mix/Diag. 0.40E+00 1.0 10.15160390 57.4368414254 -5.97E+00<br> 452 P_Mix/Diag. 0.40E+00 1.0 8.88381168 67.9956673900 1.06E+01<br> 453 P_Mix/Diag. 0.40E+00 1.0 9.22529961 46.9983692561 -2.10E+01<br> 454 P_Mix/Diag. 0.40E+00 1.0 7.74967869 56.6230734491 9.62E+00<br> 455 P_Mix/Diag. 0.40E+00 1.0 9.19870836 62.3475234698 5.72E+00<br> 456 P_Mix/Diag. 0.40E+00 1.0 9.28820982 52.1921671313 -1.02E+01<br> 457 P_Mix/Diag. 0.40E+00 1.0 9.11061705 63.9440692420 1.18E+01<br> 458 P_Mix/Diag. 0.40E+00 1.0 9.33669773 45.2236697145 -1.87E+01<br> 459 P_Mix/Diag. 0.40E+00 1.0 8.53396010 55.9270682689 1.07E+01<br> 460 P_Mix/Diag. 0.40E+00 1.0 9.09920395 60.2192770835 4.29E+00<br> 461 P_Mix/Diag. 0.40E+00 1.0 9.62742369 46.1578006290 -1.41E+01<br> 462 P_Mix/Diag. 0.40E+00 1.0 8.87912458 62.0132449341 1.59E+01<br> 463 P_Mix/Diag. 0.40E+00 1.0 9.28488392 43.9948626856 -1.80E+01<br> 464 P_Mix/Diag. 0.40E+00 1.0 8.09804434 53.4267887251 9.43E+00<br> 465 P_Mix/Diag. 0.40E+00 1.0 8.05148700 54.3564792910 9.30E-01<br> 466 P_Mix/Diag. 0.40E+00 1.0 9.74258908 42.9363831947 -1.14E+01<br> 467 P_Mix/Diag. 0.40E+00 1.0 8.24652695 57.0060831784 1.41E+01<br> 468 P_Mix/Diag. 0.40E+00 1.0 9.61243377 40.9381103413 -1.61E+01<br> 469 P_Mix/Diag. 0.40E+00 1.0 8.63790960 51.4589791929 1.05E+01<br> 470 P_Mix/Diag. 0.40E+00 1.0 7.91167839 46.6539021991 -4.81E+00<br> 471 P_Mix/Diag. 0.40E+00 1.0 10.36666881 40.8105922905 -5.84E+00<br> 472 P_Mix/Diag. 0.40E+00 1.0 7.87137110 51.0412546788 1.02E+01<br> 473 P_Mix/Diag. 0.40E+00 1.0 10.03810462 39.2522398734 -1.18E+01<br> 474 P_Mix/Diag. 0.40E+00 1.0 8.21828686 48.3264086950 9.07E+00<br> 475 P_Mix/Diag. 0.40E+00 1.0 8.32559103 38.2067304967 -1.01E+01<br> 476 P_Mix/Diag. 0.40E+00 1.0 9.89534858 39.2018664072 9.95E-01<br> 477 P_Mix/Diag. 0.40E+00 1.0 8.28947158 44.4736413476 5.27E+00<br> 478 P_Mix/Diag. 0.40E+00 1.0 11.03828866 37.4799389973 -6.99E+00<br> 479 P_Mix/Diag. 0.40E+00 1.0 7.58099690 47.3737466883 9.89E+00<br> 480 P_Mix/Diag. 0.40E+00 1.0 9.23003535 34.2358664190 -1.31E+01<br> 481 P_Mix/Diag. 0.40E+00 1.0 11.15195695 39.1971415997 4.96E+00<br> 482 P_Mix/Diag. 0.40E+00 1.0 8.82992910 43.9498089566 4.75E+00<br> 483 P_Mix/Diag. 0.40E+00 1.0 10.12104410 45.8683756831 1.92E+00<br> 484 P_Mix/Diag. 0.40E+00 1.0 7.87928476 52.8401747535 6.97E+00<br> 485 P_Mix/Diag. 0.40E+00 1.0 11.42362920 34.5134392428 -1.83E+01<br> 486 P_Mix/Diag. 0.40E+00 1.0 9.45567827 48.9692426470 1.45E+01<br> 487 P_Mix/Diag. 0.40E+00 1.0 7.95678744 57.4037425183 8.43E+00<br> 488 P_Mix/Diag. 0.40E+00 1.0 9.74790701 57.1414802836 -2.62E-01<br> 489 P_Mix/Diag. 0.40E+00 1.0 9.69795921 59.3744841784 2.23E+00<br> 490 P_Mix/Diag. 0.40E+00 1.0 9.64662596 48.5984926986 -1.08E+01<br> 491 P_Mix/Diag. 0.40E+00 1.0 8.63530806 55.7597373447 7.16E+00<br> 492 P_Mix/Diag. 0.40E+00 1.0 8.91190351 63.0333927585 7.27E+00<br> 493 P_Mix/Diag. 0.40E+00 1.0 10.10972185 56.8057722461 -6.23E+00<br> 494 P_Mix/Diag. 0.40E+00 1.0 8.89257917 67.1311687837 1.03E+01<br> 495 P_Mix/Diag. 0.40E+00 1.0 9.11260335 46.9957749545 -2.01E+01<br> 496 P_Mix/Diag. 0.40E+00 1.0 7.78032919 56.9757068446 9.98E+00<br> 497 P_Mix/Diag. 0.40E+00 1.0 9.47506239 61.6121781093 4.64E+00<br> 498 P_Mix/Diag. 0.40E+00 1.0 9.27911933 50.7696993470 -1.08E+01<br> 499 P_Mix/Diag. 0.40E+00 1.0 9.26210462 63.5513867766 1.28E+01<br> 500 P_Mix/Diag. 0.40E+00 1.0 9.22297917 45.1423624766 -1.84E+01<br><br> Leaving inner SCF loop after reaching 500 steps.<br><br><br> Electronic density on regular grids: -255.9999999991 0.0000000009<br> Core density on regular grids: 255.9999999562 -0.0000000438<br> Total charge density on r-space grids: -0.0000000429<br> Total charge density g-space grids: -0.0000000429<br><br> Overlap energy of the core charge distribution: 0.00000000021129<br> Self energy of the core charge distribution: -656.51151540102558<br> Core Hamiltonian energy: 301.90566640921327<br> Hartree energy: 483.48197973778508<br> Exchange-correlation energy: -83.73376826959297<br><br> Total energy: 45.14236247659115<br><br> *** WARNING in qs_scf.F:542 :: SCF run NOT converged ***<br><br><br></div>
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