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 17:08:17 -4.818142 18.3861 BFGS: 1 17:08:17 -11.080621 12.7338 BFGS: 2 17:08:17 -15.243374 8.1828 BFGS: 3 17:08:17 -17.749994 4.7293 BFGS: 4 17:08:17 -18.910920 2.1285 BFGS: 5 17:08:17 -19.254403 0.8455 BFGS: 6 17:08:17 -19.284949 0.0909 BFGS: 7 17:08:17 -19.285689 0.0156 BFGS: 8 17:08:17 -19.285722 0.0111 BFGS: 9 17:08:17 -19.285748 0.0147 BFGS: 10 17:08:17 -19.285856 0.0402 BFGS: 11 17:08:17 -19.286071 0.0690 BFGS: 12 17:08:17 -19.286533 0.0982 BFGS: 13 17:08:17 -19.287192 0.0977 BFGS: 14 17:08:17 -19.287773 0.0504 BFGS: 15 17:08:17 -19.288038 0.0302 BFGS: 16 17:08:18 -19.288155 0.0348 BFGS: 17 17:08:18 -19.288326 0.0613 BFGS: 18 17:08:18 -19.288678 0.0892 BFGS: 19 17:08:18 -19.289250 0.0996 BFGS: 20 17:08:18 -19.289811 0.0686 BFGS: 21 17:08:18 -19.290083 0.0225 BFGS: 22 17:08:18 -19.290166 0.0228 BFGS: 23 17:08:18 -19.290222 0.0233 BFGS: 24 17:08:18 -19.290374 0.0412 BFGS: 25 17:08:18 -19.290735 0.0692 BFGS: 26 17:08:18 -19.291582 0.1078 BFGS: 27 17:08:18 -19.292703 0.1362 BFGS: 28 17:08:18 -19.294391 0.0958 BFGS: 29 17:08:18 -19.296082 0.1811 BFGS: 30 17:08:18 -19.294054 0.2642 BFGS: 31 17:08:18 -19.297218 0.0338 BFGS: 32 17:08:18 -19.297472 0.0541 BFGS: 33 17:08:18 -19.297895 0.0828 BFGS: 34 17:08:18 -19.298424 0.0540 BFGS: 35 17:08:18 -19.299020 0.0257 BFGS: 36 17:08:18 -19.299299 0.0195 BFGS: 37 17:08:18 -19.299445 0.0199 BFGS: 38 17:08:18 -19.299320 0.1045 BFGS: 39 17:08:18 -19.299562 0.0214 BFGS: 40 17:08:18 -19.299603 0.0180 BFGS: 41 17:08:18 -19.299779 0.0203 BFGS: 42 17:08:18 -19.299871 0.0236 BFGS: 43 17:08:18 -19.300022 0.0230 BFGS: 44 17:08:18 -19.300108 0.0178 BFGS: 45 17:08:18 -19.300172 0.0198 BFGS: 46 17:08:18 -19.300214 0.0200 BFGS: 47 17:08:19 -19.300313 0.0245 BFGS: 48 17:08:19 -19.300524 0.0413 BFGS: 49 17:08:19 -19.301014 0.0744 BFGS: 50 17:08:19 -19.301992 0.1123 BFGS: 51 17:08:19 -19.303159 0.1074 BFGS: 52 17:08:19 -19.304314 0.0949 BFGS: 53 17:08:19 -19.304496 0.1430 BFGS: 54 17:08:19 -19.305465 0.0297 BFGS: 55 17:08:19 -19.305623 0.0242 BFGS: 56 17:08:19 -19.305752 0.0330 BFGS: 57 17:08:19 -19.305897 0.0284 BFGS: 58 17:08:19 -19.306398 0.0461 BFGS: 59 17:08:19 -19.307469 0.0678 BFGS: 60 17:08:19 -19.308927 0.0743 BFGS: 61 17:08:19 -19.310313 0.0530 BFGS: 62 17:08:19 -19.311273 0.0463 BFGS: 63 17:08:19 -19.311725 0.0464 BFGS: 64 17:08:19 -19.312625 0.0808 BFGS: 65 17:08:19 -19.314795 0.1259 BFGS: 66 17:08:19 -19.318530 0.1618 BFGS: 67 17:08:19 -19.320741 0.1284 BFGS: 68 17:08:19 -19.323340 0.1138 BFGS: 69 17:08:19 -19.324298 0.0584 BFGS: 70 17:08:19 -19.324678 0.0159 BFGS: 71 17:08:19 -19.324728 0.0182 BFGS: 72 17:08:19 -19.324774 0.0201 BFGS: 73 17:08:19 -19.324806 0.0195 BFGS: 74 17:08:19 -19.324854 0.0174 BFGS: 75 17:08:19 -19.324893 0.0148 BFGS: 76 17:08:19 -19.324957 0.0228 BFGS: 77 17:08:19 -19.325096 0.0389 BFGS: 78 17:08:20 -19.325430 0.0643 BFGS: 79 17:08:20 -19.326044 0.0804 BFGS: 80 17:08:20 -19.326717 0.0882 BFGS: 81 17:08:20 -19.327438 0.0875 BFGS: 82 17:08:20 -19.328181 0.0836 BFGS: 83 17:08:20 -19.328920 0.0714 BFGS: 84 17:08:20 -19.329614 0.0467 BFGS: 85 17:08:20 -19.329930 0.0185 BFGS: 86 17:08:20 -19.330048 0.0138 BFGS: 87 17:08:20 -19.330056 0.0157 BFGS: 88 17:08:20 -19.330075 0.0096 BFGS: 89 17:08:20 -19.330088 0.0094 BFGS: 90 17:08:20 -19.330132 0.0130 BFGS: 91 17:08:20 -19.330225 0.0246 BFGS: 92 17:08:20 -19.330463 0.0469 BFGS: 93 17:08:20 -19.330998 0.0809 BFGS: 94 17:08:20 -19.331581 0.0923 BFGS: 95 17:08:20 -19.332189 0.0913 BFGS: 96 17:08:20 -19.332777 0.0795 BFGS: 97 17:08:20 -19.333266 0.0563 BFGS: 98 17:08:20 -19.333474 0.0548 BFGS: 99 17:08:20 -19.333483 0.0335 BFGS: 100 17:08:20 -19.333609 0.0118 BFGS: 101 17:08:20 -19.333618 0.0111 BFGS: 102 17:08:20 -19.333647 0.0089 BFGS: 103 17:08:20 -19.333667 0.0099 BFGS: 104 17:08:20 -19.333724 0.0168 BFGS: 105 17:08:20 -19.333774 0.0227 BFGS: 106 17:08:20 -19.333843 0.0236 BFGS: 107 17:08:20 -19.333928 0.0216 BFGS: 108 17:08:21 -19.334073 0.0197 BFGS: 109 17:08:21 -19.334305 0.0309 BFGS: 110 17:08:21 -19.334570 0.0321 BFGS: 111 17:08:21 -19.334715 0.0160 BFGS: 112 17:08:21 -19.334749 0.0050 BFGS: 113 17:08:21 -19.334753 0.0041 BFGS: 114 17:08:21 -19.334754 0.0040 BFGS: 115 17:08:21 -19.334757 0.0039 BFGS: 116 17:08:21 -19.334762 0.0041 BFGS: 117 17:08:21 -19.334774 0.0069 BFGS: 118 17:08:21 -19.334801 0.0112 BFGS: 119 17:08:21 -19.334856 0.0158 BFGS: 120 17:08:21 -19.334945 0.0229 BFGS: 121 17:08:21 -19.335031 0.0192 BFGS: 122 17:08:21 -19.335090 0.0395 BFGS: 123 17:08:21 -19.335150 0.0094 BFGS: 124 17:08:21 -19.335188 0.0116 BFGS: 125 17:08:21 -19.335208 0.0089 BFGS: 126 17:08:21 -19.335216 0.0078 BFGS: 127 17:08:21 -19.335221 0.0024 BFGS: 128 17:08:21 -19.335222 0.0025 BFGS: 129 17:08:21 -19.335223 0.0019 BFGS: 130 17:08:21 -19.335223 0.0020 BFGS: 131 17:08:21 -19.335224 0.0021 BFGS: 132 17:08:21 -19.335225 0.0023 BFGS: 133 17:08:21 -19.335228 0.0039 BFGS: 134 17:08:21 -19.335235 0.0066 BFGS: 135 17:08:22 -19.335252 0.0104 BFGS: 136 17:08:22 -19.335288 0.0148 BFGS: 137 17:08:22 -19.335341 0.0164 BFGS: 138 17:08:22 -19.335400 0.0127 BFGS: 139 17:08:22 -19.335384 0.0532 BFGS: 140 17:08:22 -19.335444 0.0080 BFGS: 141 17:08:22 -19.335451 0.0037 BFGS: 142 17:08:22 -19.335455 0.0090 BFGS: 143 17:08:22 -19.335459 0.0116 BFGS: 144 17:08:22 -19.335464 0.0097 BFGS: 145 17:08:22 -19.335470 0.0029 BFGS: 146 17:08:22 -19.335472 0.0026 BFGS: 147 17:08:22 -19.335473 0.0035 BFGS: 148 17:08:22 -19.335474 0.0024 BFGS: 149 17:08:22 -19.335476 0.0046 BFGS: 150 17:08:22 -19.335480 0.0039 BFGS: 151 17:08:22 -19.335492 0.0027 BFGS: 152 17:08:22 -19.335518 0.0033 BFGS: 153 17:08:22 -19.335550 0.0099 BFGS: 154 17:08:22 -19.335488 0.0517 BFGS: 155 17:08:22 -19.335569 0.0158 BFGS: 156 17:08:22 -19.335582 0.0116 BFGS: 157 17:08:22 -19.335585 0.0189 BFGS: 158 17:08:22 -19.335597 0.0088 BFGS: 159 17:08:22 -19.335602 0.0073 BFGS: 160 17:08:22 -19.335608 0.0018 BFGS: 161 17:08:22 -19.335611 0.0065 BFGS: 162 17:08:22 -19.335618 0.0149 BFGS: 163 17:08:23 -19.335632 0.0218 BFGS: 164 17:08:23 -19.335699 0.0106 BFGS: 165 17:08:23 -19.335485 0.0932 BFGS: 166 17:08:23 -19.335718 0.0048 BFGS: 167 17:08:23 -19.335720 0.0031 BFGS: 168 17:08:23 -19.335722 0.0069 BFGS: 169 17:08:23 -19.335723 0.0077 BFGS: 170 17:08:23 -19.335726 0.0098 BFGS: 171 17:08:23 -19.335728 0.0082 BFGS: 172 17:08:23 -19.335732 0.0024 BFGS: 173 17:08:23 -19.335733 0.0017 BFGS: 174 17:08:23 -19.335733 0.0006 BFGS: 175 17:08:23 -19.335733 0.0004 BFGS: 176 17:08:23 -19.335733 0.0004 BFGS: 177 17:08:23 -19.335733 0.0007 BFGS: 178 17:08:23 -19.335733 0.0009 BFGS: 179 17:08:23 -19.335734 0.0014 BFGS: 180 17:08:23 -19.335734 0.0020 BFGS: 181 17:08:23 -19.335735 0.0024 BFGS: 182 17:08:23 -19.335737 0.0020 BFGS: 183 17:08:23 -19.335738 0.0021 BFGS: 184 17:08:23 -19.335739 0.0008 BFGS: 185 17:08:23 -19.335739 0.0011 BFGS: 186 17:08:23 -19.335739 0.0002 BFGS: 187 17:08:23 -19.335739 0.0000 BFGS: 188 17:08:23 -19.335739 0.0000 BFGS: 189 17:08:23 -19.335739 0.0000 BFGS: 190 17:08:23 -19.335739 0.0000 BFGS: 191 17:08:23 -19.335739 0.0000 BFGS: 192 17:08:24 -19.335739 0.0000 BFGS: 193 17:08:24 -19.335739 0.0000 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