element(s): ['H', 'Si'] AFLOW prototype label: A8B_oP18_31_6ab_a Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.9992', '0.99893983', '1.3804609', '0.50875063', '0.48279178', '0.99671733', '0.48267676', '0.70982599', '0.80827193', '0.77850883', '0.90502842', '0.23691888', '0.15760525', '0.29318137', '0.05648491', '0.75249436', '0.35836124', '0.2433231', '0.75295991', '0.23368985'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'Si'] representative atom coordinates = [[0. 0.50875063 0.48279178] [0. 0.99671733 0.48267676] [0. 0.70982599 0.80827193] [0. 0.77850883 0.90502842] [0. 0.23691888 0.15760525] [0. 0.29318137 0.05648491] [0.2433231 0.75295991 0.23368985] [0. 0.75249436 0.35836124]] spacegroup = 31 cell = [[4.9992, 0, 0], [0, 4.9939, 0], [0, 0, 6.9012]] ========================================= Step Time Energy fmax BFGS: 0 15:58:47 -4.818142 18.386085 BFGS: 1 15:58:47 -11.080621 12.733832 BFGS: 2 15:58:47 -15.243374 8.182773 BFGS: 3 15:58:47 -17.749994 4.729339 BFGS: 4 15:58:47 -18.910920 2.128521 BFGS: 5 15:58:47 -19.254403 0.845520 BFGS: 6 15:58:47 -19.284949 0.090945 BFGS: 7 15:58:47 -19.285689 0.015590 BFGS: 8 15:58:47 -19.285722 0.011089 BFGS: 9 15:58:47 -19.285748 0.014661 BFGS: 10 15:58:47 -19.285856 0.040214 BFGS: 11 15:58:47 -19.286071 0.069007 BFGS: 12 15:58:47 -19.286533 0.098200 BFGS: 13 15:58:47 -19.287192 0.097713 BFGS: 14 15:58:47 -19.287773 0.050437 BFGS: 15 15:58:47 -19.288038 0.030198 BFGS: 16 15:58:47 -19.288155 0.034818 BFGS: 17 15:58:47 -19.288326 0.061272 BFGS: 18 15:58:47 -19.288678 0.089204 BFGS: 19 15:58:47 -19.289250 0.099636 BFGS: 20 15:58:47 -19.289811 0.068570 BFGS: 21 15:58:47 -19.290083 0.022463 BFGS: 22 15:58:47 -19.290166 0.022808 BFGS: 23 15:58:47 -19.290222 0.023342 BFGS: 24 15:58:47 -19.290374 0.041246 BFGS: 25 15:58:47 -19.290735 0.069238 BFGS: 26 15:58:47 -19.291582 0.107821 BFGS: 27 15:58:48 -19.292703 0.136191 BFGS: 28 15:58:48 -19.294391 0.095841 BFGS: 29 15:58:48 -19.296082 0.181081 BFGS: 30 15:58:48 -19.294054 0.264228 BFGS: 31 15:58:48 -19.297218 0.033844 BFGS: 32 15:58:48 -19.297472 0.054128 BFGS: 33 15:58:48 -19.297895 0.082821 BFGS: 34 15:58:48 -19.298424 0.053995 BFGS: 35 15:58:48 -19.299020 0.025651 BFGS: 36 15:58:48 -19.299299 0.019544 BFGS: 37 15:58:48 -19.299445 0.019864 BFGS: 38 15:58:48 -19.299320 0.104535 BFGS: 39 15:58:48 -19.299562 0.021443 BFGS: 40 15:58:48 -19.299603 0.018018 BFGS: 41 15:58:48 -19.299779 0.020266 BFGS: 42 15:58:48 -19.299871 0.023601 BFGS: 43 15:58:48 -19.300022 0.022952 BFGS: 44 15:58:48 -19.300108 0.017812 BFGS: 45 15:58:48 -19.300172 0.019781 BFGS: 46 15:58:48 -19.300214 0.019992 BFGS: 47 15:58:48 -19.300313 0.024480 BFGS: 48 15:58:48 -19.300524 0.041334 BFGS: 49 15:58:48 -19.301014 0.074393 BFGS: 50 15:58:48 -19.301992 0.112347 BFGS: 51 15:58:48 -19.303159 0.107363 BFGS: 52 15:58:48 -19.304314 0.094944 BFGS: 53 15:58:48 -19.304496 0.143041 BFGS: 54 15:58:48 -19.305465 0.029672 BFGS: 55 15:58:48 -19.305623 0.024245 BFGS: 56 15:58:48 -19.305752 0.033017 BFGS: 57 15:58:48 -19.305897 0.028448 BFGS: 58 15:58:48 -19.306398 0.046065 BFGS: 59 15:58:48 -19.307469 0.067752 BFGS: 60 15:58:48 -19.308927 0.074253 BFGS: 61 15:58:48 -19.310313 0.053004 BFGS: 62 15:58:49 -19.311273 0.046263 BFGS: 63 15:58:49 -19.311725 0.046386 BFGS: 64 15:58:49 -19.312625 0.080793 BFGS: 65 15:58:49 -19.314795 0.125886 BFGS: 66 15:58:49 -19.318530 0.161758 BFGS: 67 15:58:49 -19.320741 0.128414 BFGS: 68 15:58:49 -19.323340 0.113780 BFGS: 69 15:58:49 -19.324298 0.058392 BFGS: 70 15:58:49 -19.324678 0.015887 BFGS: 71 15:58:49 -19.324728 0.018189 BFGS: 72 15:58:49 -19.324774 0.020057 BFGS: 73 15:58:49 -19.324806 0.019512 BFGS: 74 15:58:49 -19.324854 0.017393 BFGS: 75 15:58:49 -19.324893 0.014793 BFGS: 76 15:58:49 -19.324957 0.022799 BFGS: 77 15:58:49 -19.325096 0.038890 BFGS: 78 15:58:49 -19.325430 0.064286 BFGS: 79 15:58:49 -19.326044 0.080385 BFGS: 80 15:58:49 -19.326717 0.088201 BFGS: 81 15:58:49 -19.327438 0.087517 BFGS: 82 15:58:49 -19.328181 0.083585 BFGS: 83 15:58:49 -19.328920 0.071378 BFGS: 84 15:58:49 -19.329614 0.046662 BFGS: 85 15:58:49 -19.329930 0.018470 BFGS: 86 15:58:49 -19.330048 0.013768 BFGS: 87 15:58:49 -19.330056 0.015689 BFGS: 88 15:58:49 -19.330075 0.009551 BFGS: 89 15:58:49 -19.330088 0.009408 BFGS: 90 15:58:49 -19.330132 0.012968 BFGS: 91 15:58:49 -19.330225 0.024564 BFGS: 92 15:58:49 -19.330463 0.046874 BFGS: 93 15:58:49 -19.330998 0.080947 BFGS: 94 15:58:49 -19.331581 0.092290 BFGS: 95 15:58:49 -19.332189 0.091300 BFGS: 96 15:58:50 -19.332777 0.079503 BFGS: 97 15:58:50 -19.333266 0.056306 BFGS: 98 15:58:50 -19.333474 0.054799 BFGS: 99 15:58:50 -19.333483 0.033528 BFGS: 100 15:58:50 -19.333609 0.011754 BFGS: 101 15:58:50 -19.333618 0.011134 BFGS: 102 15:58:50 -19.333647 0.008938 BFGS: 103 15:58:50 -19.333667 0.009936 BFGS: 104 15:58:50 -19.333724 0.016837 BFGS: 105 15:58:50 -19.333774 0.022662 BFGS: 106 15:58:50 -19.333843 0.023594 BFGS: 107 15:58:50 -19.333928 0.021590 BFGS: 108 15:58:50 -19.334073 0.019749 BFGS: 109 15:58:50 -19.334305 0.030885 BFGS: 110 15:58:50 -19.334570 0.032132 BFGS: 111 15:58:50 -19.334715 0.015976 BFGS: 112 15:58:50 -19.334749 0.004993 BFGS: 113 15:58:50 -19.334753 0.004136 BFGS: 114 15:58:50 -19.334754 0.004017 BFGS: 115 15:58:50 -19.334757 0.003943 BFGS: 116 15:58:50 -19.334762 0.004135 BFGS: 117 15:58:50 -19.334774 0.006944 BFGS: 118 15:58:50 -19.334801 0.011220 BFGS: 119 15:58:50 -19.334856 0.015760 BFGS: 120 15:58:50 -19.334945 0.022944 BFGS: 121 15:58:50 -19.335031 0.019229 BFGS: 122 15:58:50 -19.335090 0.039529 BFGS: 123 15:58:50 -19.335150 0.009425 BFGS: 124 15:58:50 -19.335188 0.011619 BFGS: 125 15:58:50 -19.335208 0.008875 BFGS: 126 15:58:50 -19.335216 0.007770 BFGS: 127 15:58:50 -19.335221 0.002403 BFGS: 128 15:58:50 -19.335222 0.002459 BFGS: 129 15:58:51 -19.335223 0.001874 BFGS: 130 15:58:51 -19.335223 0.001951 BFGS: 131 15:58:51 -19.335224 0.002090 BFGS: 132 15:58:51 -19.335225 0.002256 BFGS: 133 15:58:51 -19.335228 0.003940 BFGS: 134 15:58:51 -19.335235 0.006591 BFGS: 135 15:58:51 -19.335252 0.010439 BFGS: 136 15:58:51 -19.335288 0.014802 BFGS: 137 15:58:51 -19.335341 0.016394 BFGS: 138 15:58:51 -19.335400 0.012720 BFGS: 139 15:58:51 -19.335384 0.053174 BFGS: 140 15:58:51 -19.335444 0.008004 BFGS: 141 15:58:51 -19.335451 0.003737 BFGS: 142 15:58:51 -19.335455 0.009008 BFGS: 143 15:58:51 -19.335459 0.011578 BFGS: 144 15:58:51 -19.335464 0.009662 BFGS: 145 15:58:51 -19.335470 0.002886 BFGS: 146 15:58:51 -19.335472 0.002590 BFGS: 147 15:58:51 -19.335473 0.003487 BFGS: 148 15:58:51 -19.335474 0.002416 BFGS: 149 15:58:51 -19.335476 0.004586 BFGS: 150 15:58:51 -19.335480 0.003941 BFGS: 151 15:58:51 -19.335492 0.002671 BFGS: 152 15:58:51 -19.335518 0.003310 BFGS: 153 15:58:51 -19.335550 0.009881 BFGS: 154 15:58:51 -19.335488 0.051721 BFGS: 155 15:58:51 -19.335569 0.015841 BFGS: 156 15:58:51 -19.335582 0.011584 BFGS: 157 15:58:51 -19.335585 0.018921 BFGS: 158 15:58:51 -19.335597 0.008787 BFGS: 159 15:58:51 -19.335602 0.007262 BFGS: 160 15:58:51 -19.335608 0.001828 BFGS: 161 15:58:51 -19.335611 0.006495 BFGS: 162 15:58:51 -19.335618 0.014890 BFGS: 163 15:58:51 -19.335632 0.021759 BFGS: 164 15:58:52 -19.335699 0.010574 BFGS: 165 15:58:52 -19.335485 0.093203 BFGS: 166 15:58:52 -19.335718 0.004813 BFGS: 167 15:58:52 -19.335720 0.003126 BFGS: 168 15:58:52 -19.335722 0.006933 BFGS: 169 15:58:52 -19.335723 0.007736 BFGS: 170 15:58:52 -19.335726 0.009797 BFGS: 171 15:58:52 -19.335728 0.008169 BFGS: 172 15:58:52 -19.335732 0.002442 BFGS: 173 15:58:52 -19.335733 0.001692 BFGS: 174 15:58:52 -19.335733 0.000574 BFGS: 175 15:58:52 -19.335733 0.000391 BFGS: 176 15:58:52 -19.335733 0.000422 BFGS: 177 15:58:52 -19.335733 0.000688 BFGS: 178 15:58:52 -19.335733 0.000908 BFGS: 179 15:58:52 -19.335734 0.001397 BFGS: 180 15:58:52 -19.335734 0.001960 BFGS: 181 15:58:52 -19.335735 0.002423 BFGS: 182 15:58:52 -19.335737 0.002049 BFGS: 183 15:58:52 -19.335738 0.002050 BFGS: 184 15:58:52 -19.335739 0.000838 BFGS: 185 15:58:52 -19.335739 0.001055 BFGS: 186 15:58:52 -19.335739 0.000154 BFGS: 187 15:58:52 -19.335739 0.000044 BFGS: 188 15:58:52 -19.335739 0.000017 BFGS: 189 15:58:52 -19.335739 0.000003 BFGS: 190 15:58:52 -19.335739 0.000001 BFGS: 191 15:58:52 -19.335739 0.000000 BFGS: 192 15:58:52 -19.335739 0.000000 BFGS: 193 15:58:52 -19.335739 0.000000 Minimization converged after 193 steps. Maximum force component: 2.1406749726012856e-09 eV/Angstrom Maximum stress component: 2.1726363212182147e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Si', 'Si'] basis = [[0. 0.31903505 0.42986967] [0.5 0.68096495 0.92986967] [0. 0.89806238 0.55924652] [0.5 0.10193762 0.05924652] [0. 0.6946318 0.83391724] [0.5 0.3053682 0.33391724] [0. 0.79135444 0.92006317] [0.5 0.20864556 0.42006317] [0. 0.16976521 0.11757574] [0.5 0.83023479 0.61757574] [0. 0.29672278 0.05068068] [0.5 0.70327722 0.55068068] [0.28613399 0.74645559 0.22368203] [0.21386601 0.25354441 0.72368203] [0.78613399 0.25354441 0.72368203] [0.71386601 0.74645559 0.22368203] [0. 0.67792189 0.35988293] [0.5 0.32207811 0.85988293]] cellpar = Cell([4.94439752805278, 4.649747889886172, 7.0596219042150175]) forces = [[ 0.00000000e+00 -4.91154694e-10 -8.92558756e-11] [-3.04722024e-32 4.91154694e-10 -8.92558756e-11] [ 0.00000000e+00 -4.30477611e-10 -2.54111596e-10] [ 2.09496392e-32 4.30477611e-10 -2.54111596e-10] [ 0.00000000e+00 3.97492080e-10 5.52891180e-10] [ 0.00000000e+00 -3.97492080e-10 5.52891180e-10] [ 0.00000000e+00 -5.27898639e-10 -6.33587560e-10] [ 1.90451265e-33 5.27898639e-10 -6.33587560e-10] [ 0.00000000e+00 2.14067497e-09 -1.64317187e-09] [ 0.00000000e+00 -2.14067497e-09 -1.64317187e-09] [ 0.00000000e+00 -2.13642422e-09 1.61747030e-09] [ 0.00000000e+00 2.13642422e-09 1.61747030e-09] [-2.93716737e-10 -2.40162977e-10 1.03178183e-10] [ 2.93716737e-10 2.40162977e-10 1.03178183e-10] [-2.93716737e-10 2.40162977e-10 1.03178183e-10] [ 2.93716737e-10 -2.40162977e-10 1.03178183e-10] [ 0.00000000e+00 1.46229065e-09 2.43427076e-10] [-9.75110477e-31 -1.46229065e-09 2.43427076e-10]] stress = [9.85684653e-12 1.44126874e-11 2.17263632e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.0663483127922087 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0