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_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_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 09:36:00 -102.925496 1.526303 BFGS: 1 09:36:00 -103.104459 1.513244 BFGS: 2 09:36:00 -103.438460 1.467417 BFGS: 3 09:36:00 -103.699504 1.406515 BFGS: 4 09:36:01 -103.908761 1.336529 BFGS: 5 09:36:02 -104.082440 1.262898 BFGS: 6 09:36:02 -104.232277 1.187084 BFGS: 7 09:36:02 -104.377351 1.244337 BFGS: 8 09:36:03 -104.551017 1.232263 BFGS: 9 09:36:03 -104.730034 1.235974 BFGS: 10 09:36:03 -104.922333 1.260211 BFGS: 11 09:36:03 -105.139690 1.310135 BFGS: 12 09:36:03 -105.397215 1.389617 BFGS: 13 09:36:03 -105.713298 1.499517 BFGS: 14 09:36:03 -106.107351 1.632979 BFGS: 15 09:36:03 -106.603171 1.742403 BFGS: 16 09:36:04 -107.231098 1.856401 BFGS: 17 09:36:04 -107.887400 1.857296 BFGS: 18 09:36:04 -108.487239 1.700336 BFGS: 19 09:36:04 -108.951326 1.365619 BFGS: 20 09:36:04 -109.227137 0.848407 BFGS: 21 09:36:04 -109.331706 0.423705 BFGS: 22 09:36:04 -109.379115 0.292570 BFGS: 23 09:36:04 -109.423363 0.288583 BFGS: 24 09:36:04 -109.433417 0.301708 BFGS: 25 09:36:04 -109.473217 0.300976 BFGS: 26 09:36:04 -109.504539 0.234270 BFGS: 27 09:36:04 -109.520676 0.303541 BFGS: 28 09:36:05 -109.526019 0.260851 BFGS: 29 09:36:05 -109.532002 0.251237 BFGS: 30 09:36:05 -109.536005 0.237195 BFGS: 31 09:36:05 -109.548310 0.255495 BFGS: 32 09:36:05 -109.561814 0.360367 BFGS: 33 09:36:05 -109.576581 0.408354 BFGS: 34 09:36:05 -109.592779 0.424925 BFGS: 35 09:36:05 -109.610162 0.419833 BFGS: 36 09:36:05 -109.628445 0.395619 BFGS: 37 09:36:05 -109.652015 0.353713 BFGS: 38 09:36:06 -109.689961 0.218696 BFGS: 39 09:36:06 -109.719641 0.210356 BFGS: 40 09:36:06 -109.742248 0.196706 BFGS: 41 09:36:06 -109.758674 0.169893 BFGS: 42 09:36:06 -109.770836 0.138274 BFGS: 43 09:36:06 -109.779922 0.102636 BFGS: 44 09:36:06 -109.786606 0.111762 BFGS: 45 09:36:06 -109.791332 0.117688 BFGS: 46 09:36:06 -109.794610 0.113050 BFGS: 47 09:36:06 -109.797080 0.104295 BFGS: 48 09:36:06 -109.799381 0.090233 BFGS: 49 09:36:06 -109.801771 0.086988 BFGS: 50 09:36:07 -109.804899 0.097282 BFGS: 51 09:36:07 -109.809509 0.107119 BFGS: 52 09:36:07 -109.813506 0.106926 BFGS: 53 09:36:07 -109.818875 0.118406 BFGS: 54 09:36:07 -109.825840 0.133173 BFGS: 55 09:36:07 -109.834988 0.136631 BFGS: 56 09:36:07 -109.847467 0.137219 BFGS: 57 09:36:07 -109.866661 0.203779 BFGS: 58 09:36:07 -109.884364 0.184961 BFGS: 59 09:36:07 -109.902967 0.163376 BFGS: 60 09:36:07 -109.921742 0.185163 BFGS: 61 09:36:08 -109.940303 0.223139 BFGS: 62 09:36:08 -109.958139 0.257784 BFGS: 63 09:36:08 -109.974962 0.289463 BFGS: 64 09:36:08 -109.990540 0.317850 BFGS: 65 09:36:08 -110.004709 0.342759 BFGS: 66 09:36:08 -110.017383 0.364144 BFGS: 67 09:36:08 -110.028542 0.391652 BFGS: 68 09:36:08 -110.038308 0.460384 BFGS: 69 09:36:08 -110.046830 0.525043 BFGS: 70 09:36:08 -110.055288 0.553514 BFGS: 71 09:36:09 -110.062385 0.648994 BFGS: 72 09:36:09 -110.069610 0.681562 BFGS: 73 09:36:09 -110.077506 0.718474 BFGS: 74 09:36:09 -110.086656 0.746993 BFGS: 75 09:36:10 -110.097342 0.771578 BFGS: 76 09:36:10 -110.109646 0.792148 BFGS: 77 09:36:10 -110.123509 0.809261 BFGS: 78 09:36:10 -110.138811 0.823168 BFGS: 79 09:36:10 -110.155419 0.834090 BFGS: 80 09:36:10 -110.173214 0.842188 BFGS: 81 09:36:10 -110.192101 0.847577 BFGS: 82 09:36:10 -110.212011 0.850325 BFGS: 83 09:36:10 -110.232901 0.850448 BFGS: 84 09:36:10 -110.254749 0.847914 BFGS: 85 09:36:10 -110.277553 0.842632 BFGS: 86 09:36:10 -110.301327 0.834456 BFGS: 87 09:36:10 -110.326101 0.823171 BFGS: 88 09:36:10 -110.351913 0.808492 BFGS: 89 09:36:11 -110.378811 0.790058 BFGS: 90 09:36:11 -110.406842 0.767432 BFGS: 91 09:36:11 -110.436039 0.740112 BFGS: 92 09:36:11 -110.466398 0.707569 BFGS: 93 09:36:11 -110.497848 0.669296 BFGS: 94 09:36:11 -110.530204 0.643232 BFGS: 95 09:36:11 -110.563140 0.646599 BFGS: 96 09:36:11 -110.596165 0.645680 BFGS: 97 09:36:11 -110.628655 0.639812 BFGS: 98 09:36:11 -110.659919 0.628403 BFGS: 99 09:36:11 -110.689313 0.610873 BFGS: 100 09:36:11 -110.716362 0.586529 BFGS: 101 09:36:11 -110.740861 0.554404 BFGS: 102 09:36:12 -110.762899 0.513014 BFGS: 103 09:36:12 -110.782773 0.459934 BFGS: 104 09:36:12 -110.800784 0.390919 BFGS: 105 09:36:12 -110.816930 0.297259 BFGS: 106 09:36:12 -110.830068 0.154321 BFGS: 107 09:36:12 -110.834651 0.107245 BFGS: 108 09:36:12 -110.838079 0.083896 BFGS: 109 09:36:12 -110.838921 0.070103 BFGS: 110 09:36:12 -110.839317 0.068469 BFGS: 111 09:36:12 -110.839450 0.061714 BFGS: 112 09:36:13 -110.839497 0.061357 BFGS: 113 09:36:13 -110.839503 0.063692 BFGS: 114 09:36:13 -110.839511 0.066168 BFGS: 115 09:36:13 -110.839519 0.066884 BFGS: 116 09:36:13 -110.839547 0.067813 BFGS: 117 09:36:13 -110.839610 0.068391 BFGS: 118 09:36:13 -110.839776 0.067857 BFGS: 119 09:36:14 -110.840157 0.063687 BFGS: 120 09:36:14 -110.840913 0.063366 BFGS: 121 09:36:14 -110.841951 0.051364 BFGS: 122 09:36:14 -110.842687 0.025167 BFGS: 123 09:36:15 -110.842866 0.004170 BFGS: 124 09:36:15 -110.842878 0.000544 BFGS: 125 09:36:15 -110.842878 0.000051 BFGS: 126 09:36:15 -110.842878 0.000008 BFGS: 127 09:36:16 -110.842878 0.000001 BFGS: 128 09:36:16 -110.842878 0.000000 BFGS: 129 09:36:16 -110.842878 0.000000 BFGS: 130 09:36:16 -110.842878 0.000000 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