element(s): ['Si'] AFLOW prototype label: A_hR8_148_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0. 0.28578699] [0.73333873 0.76862656 0.24665043]] spacegroup = 148 cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]] ========================================= Step Time Energy fmax BFGS: 0 16:07:04 -102.925496 1.5263 BFGS: 1 16:07:04 -103.104459 1.5132 BFGS: 2 16:07:04 -103.438460 1.4674 BFGS: 3 16:07:04 -103.699504 1.4065 BFGS: 4 16:07:04 -103.908761 1.3365 BFGS: 5 16:07:05 -104.082440 1.2629 BFGS: 6 16:07:05 -104.232277 1.1871 BFGS: 7 16:07:05 -104.377351 1.2443 BFGS: 8 16:07:05 -104.551017 1.2323 BFGS: 9 16:07:06 -104.730034 1.2360 BFGS: 10 16:07:06 -104.922333 1.2602 BFGS: 11 16:07:06 -105.139690 1.3101 BFGS: 12 16:07:06 -105.397215 1.3896 BFGS: 13 16:07:06 -105.713298 1.4995 BFGS: 14 16:07:06 -106.107351 1.6330 BFGS: 15 16:07:06 -106.603171 1.7424 BFGS: 16 16:07:06 -107.231098 1.8564 BFGS: 17 16:07:06 -107.887400 1.8573 BFGS: 18 16:07:06 -108.487239 1.7003 BFGS: 19 16:07:06 -108.951326 1.3656 BFGS: 20 16:07:06 -109.227137 0.8484 BFGS: 21 16:07:06 -109.331706 0.4237 BFGS: 22 16:07:06 -109.379115 0.2926 BFGS: 23 16:07:06 -109.423363 0.2886 BFGS: 24 16:07:06 -109.433417 0.3017 BFGS: 25 16:07:07 -109.473217 0.3010 BFGS: 26 16:07:07 -109.504539 0.2343 BFGS: 27 16:07:07 -109.520676 0.3035 BFGS: 28 16:07:07 -109.526019 0.2609 BFGS: 29 16:07:08 -109.532002 0.2512 BFGS: 30 16:07:08 -109.536005 0.2372 BFGS: 31 16:07:09 -109.548310 0.2555 BFGS: 32 16:07:09 -109.561814 0.3604 BFGS: 33 16:07:10 -109.576581 0.4084 BFGS: 34 16:07:10 -109.592779 0.4249 BFGS: 35 16:07:10 -109.610162 0.4198 BFGS: 36 16:07:10 -109.628445 0.3956 BFGS: 37 16:07:10 -109.652015 0.3537 BFGS: 38 16:07:11 -109.689961 0.2187 BFGS: 39 16:07:11 -109.719641 0.2104 BFGS: 40 16:07:11 -109.742248 0.1967 BFGS: 41 16:07:11 -109.758674 0.1699 BFGS: 42 16:07:11 -109.770836 0.1383 BFGS: 43 16:07:11 -109.779922 0.1026 BFGS: 44 16:07:11 -109.786606 0.1118 BFGS: 45 16:07:11 -109.791332 0.1177 BFGS: 46 16:07:12 -109.794610 0.1131 BFGS: 47 16:07:12 -109.797080 0.1043 BFGS: 48 16:07:12 -109.799381 0.0902 BFGS: 49 16:07:12 -109.801771 0.0870 BFGS: 50 16:07:13 -109.804899 0.0973 BFGS: 51 16:07:13 -109.809509 0.1071 BFGS: 52 16:07:13 -109.813506 0.1069 BFGS: 53 16:07:13 -109.818875 0.1184 BFGS: 54 16:07:13 -109.825840 0.1332 BFGS: 55 16:07:13 -109.834988 0.1366 BFGS: 56 16:07:13 -109.847467 0.1372 BFGS: 57 16:07:13 -109.866661 0.2038 BFGS: 58 16:07:13 -109.884364 0.1850 BFGS: 59 16:07:14 -109.902967 0.1634 BFGS: 60 16:07:14 -109.921742 0.1852 BFGS: 61 16:07:14 -109.940303 0.2231 BFGS: 62 16:07:14 -109.958139 0.2578 BFGS: 63 16:07:14 -109.974962 0.2895 BFGS: 64 16:07:15 -109.990540 0.3179 BFGS: 65 16:07:15 -110.004709 0.3428 BFGS: 66 16:07:15 -110.017383 0.3641 BFGS: 67 16:07:15 -110.028542 0.3917 BFGS: 68 16:07:15 -110.038308 0.4604 BFGS: 69 16:07:15 -110.046830 0.5250 BFGS: 70 16:07:15 -110.055288 0.5535 BFGS: 71 16:07:15 -110.062385 0.6490 BFGS: 72 16:07:15 -110.069610 0.6816 BFGS: 73 16:07:15 -110.077506 0.7185 BFGS: 74 16:07:16 -110.086656 0.7470 BFGS: 75 16:07:16 -110.097342 0.7716 BFGS: 76 16:07:16 -110.109646 0.7921 BFGS: 77 16:07:16 -110.123509 0.8093 BFGS: 78 16:07:16 -110.138811 0.8232 BFGS: 79 16:07:16 -110.155419 0.8341 BFGS: 80 16:07:16 -110.173214 0.8422 BFGS: 81 16:07:16 -110.192101 0.8476 BFGS: 82 16:07:16 -110.212011 0.8503 BFGS: 83 16:07:17 -110.232901 0.8504 BFGS: 84 16:07:17 -110.254749 0.8479 BFGS: 85 16:07:17 -110.277553 0.8426 BFGS: 86 16:07:17 -110.301327 0.8345 BFGS: 87 16:07:17 -110.326101 0.8232 BFGS: 88 16:07:17 -110.351913 0.8085 BFGS: 89 16:07:17 -110.378811 0.7901 BFGS: 90 16:07:17 -110.406842 0.7674 BFGS: 91 16:07:17 -110.436039 0.7401 BFGS: 92 16:07:17 -110.466398 0.7076 BFGS: 93 16:07:17 -110.497848 0.6693 BFGS: 94 16:07:17 -110.530204 0.6432 BFGS: 95 16:07:18 -110.563140 0.6466 BFGS: 96 16:07:18 -110.596165 0.6457 BFGS: 97 16:07:18 -110.628655 0.6398 BFGS: 98 16:07:18 -110.659919 0.6284 BFGS: 99 16:07:18 -110.689313 0.6109 BFGS: 100 16:07:18 -110.716362 0.5865 BFGS: 101 16:07:18 -110.740861 0.5544 BFGS: 102 16:07:18 -110.762899 0.5130 BFGS: 103 16:07:18 -110.782773 0.4599 BFGS: 104 16:07:18 -110.800784 0.3909 BFGS: 105 16:07:18 -110.816930 0.2973 BFGS: 106 16:07:18 -110.830068 0.1543 BFGS: 107 16:07:18 -110.834651 0.1072 BFGS: 108 16:07:18 -110.838079 0.0839 BFGS: 109 16:07:18 -110.838921 0.0701 BFGS: 110 16:07:18 -110.839317 0.0685 BFGS: 111 16:07:18 -110.839450 0.0617 BFGS: 112 16:07:19 -110.839497 0.0614 BFGS: 113 16:07:19 -110.839503 0.0637 BFGS: 114 16:07:19 -110.839511 0.0662 BFGS: 115 16:07:19 -110.839519 0.0669 BFGS: 116 16:07:19 -110.839547 0.0678 BFGS: 117 16:07:19 -110.839610 0.0684 BFGS: 118 16:07:19 -110.839776 0.0679 BFGS: 119 16:07:19 -110.840157 0.0637 BFGS: 120 16:07:19 -110.840913 0.0634 BFGS: 121 16:07:19 -110.841951 0.0514 BFGS: 122 16:07:19 -110.842687 0.0252 BFGS: 123 16:07:19 -110.842866 0.0042 BFGS: 124 16:07:19 -110.842878 0.0005 BFGS: 125 16:07:19 -110.842878 0.0001 BFGS: 126 16:07:19 -110.842878 0.0000 BFGS: 127 16:07:19 -110.842878 0.0000 BFGS: 128 16:07:19 -110.842878 0.0000 BFGS: 129 16:07:20 -110.842878 0.0000 BFGS: 130 16:07:20 -110.842878 0.0000 Minimization converged after 130 steps. Maximum force component: 2.201476444082721e-09 eV/Angstrom Maximum stress component: 5.006013022116668e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.06826188e-31 1.33918381e-31 3.13688346e-01] [6.66666667e-01 3.33333333e-01 6.47021679e-01] [3.33333333e-01 6.66666667e-01 9.80355012e-01] [1.00000000e+00 1.00000000e+00 6.86311654e-01] [6.66666667e-01 3.33333333e-01 1.96449878e-02] [3.33333333e-01 6.66666667e-01 3.52978321e-01] [7.35871310e-01 7.36601217e-01 3.16302444e-01] [2.63398783e-01 9.99270093e-01 3.16302444e-01] [7.29906861e-04 2.64128690e-01 3.16302444e-01] [4.02537977e-01 6.99345503e-02 6.49635778e-01] [9.30065450e-01 3.32603426e-01 6.49635778e-01] [6.67396574e-01 5.97462023e-01 6.49635778e-01] [6.92046434e-02 4.03267884e-01 9.82969111e-01] [5.96732116e-01 6.65936760e-01 9.82969111e-01] [3.34063240e-01 9.30795357e-01 9.82969111e-01] [2.64128690e-01 2.63398783e-01 6.83697556e-01] [7.36601217e-01 7.29906861e-04 6.83697556e-01] [9.99270093e-01 7.35871310e-01 6.83697556e-01] [9.30795357e-01 5.96732116e-01 1.70308890e-02] [4.03267884e-01 3.34063240e-01 1.70308890e-02] [6.65936760e-01 6.92046434e-02 1.70308890e-02] [5.97462023e-01 9.30065450e-01 3.50364222e-01] [6.99345503e-02 6.67396574e-01 3.50364222e-01] [3.32603426e-01 4.02537977e-01 3.50364222e-01]] cellpar = Cell([[8.502362620034287, -5.188908276580024e-12, 2.345026317839355e-16], [-4.251181310012649, 7.36326202113946, 1.1504586350651327e-15], [1.5580642042138466e-16, 5.1064075220950045e-15, 6.2541607112832365]]) forces = [[ 5.39379411e-26 1.79787820e-24 2.20147644e-09] [ 5.38902455e-26 1.79779559e-24 2.20147644e-09] [ 5.35086814e-26 1.79845648e-24 2.20147644e-09] [-5.44685536e-26 -1.79811570e-24 -2.20147644e-09] [-5.46533737e-26 -1.79796081e-24 -2.20147644e-09] [-5.46533737e-26 -1.79779559e-24 -2.20147644e-09] [ 6.62613570e-10 6.72299639e-10 -7.65427851e-10] [-9.13535351e-10 2.37690365e-10 -7.65427851e-10] [ 2.50921782e-10 -9.09990004e-10 -7.65427851e-10] [ 6.62613570e-10 6.72299639e-10 -7.65427851e-10] [-9.13535351e-10 2.37690365e-10 -7.65427851e-10] [ 2.50921782e-10 -9.09990004e-10 -7.65427851e-10] [ 6.62613570e-10 6.72299639e-10 -7.65427851e-10] [-9.13535351e-10 2.37690365e-10 -7.65427851e-10] [ 2.50921782e-10 -9.09990004e-10 -7.65427851e-10] [-6.62613570e-10 -6.72299639e-10 7.65427851e-10] [ 9.13535351e-10 -2.37690365e-10 7.65427851e-10] [-2.50921782e-10 9.09990004e-10 7.65427851e-10] [-6.62613570e-10 -6.72299639e-10 7.65427851e-10] [ 9.13535351e-10 -2.37690365e-10 7.65427851e-10] [-2.50921782e-10 9.09990004e-10 7.65427851e-10] [-6.62613570e-10 -6.72299639e-10 7.65427851e-10] [ 9.13535351e-10 -2.37690365e-10 7.65427851e-10] [-2.50921782e-10 9.09990004e-10 7.65427851e-10]] stress = [-5.00601302e-11 -5.00601302e-11 -3.08525498e-11 1.81044188e-26 -7.62662564e-27 -4.64748612e-27] energy per atom = -4.547718552347645 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0