element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_85_4g_2g Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.7737', '0.37219396', '0.75070786', '0.43764345', '0.51086144', '0.074332732', '0.93011777', '0.86349506', '0.75414186', '0.56165728', '0.012539893', '0.88902892', '0.89081513', '0.51141361', '0.83350855', '0.51210992', '0.73140407', '0.82974159', '0.98709477', '0.28625944'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.50070786 0.68764345 0.51086144] [0.82433273 0.18011777 0.86349506] [0.50414186 0.81165728 0.01253989] [0.63902892 0.14081513 0.51141361] [0.58350855 0.76210992 0.73140407] [0.57974159 0.23709477 0.28625944]] spacegroup = 85 cell = [[11.7737, 0, 0], [0, 11.7737, 0], [0, 0, 4.3821]] ========================================= Step Time Energy fmax BFGS: 0 16:25:21 -302.545084 14.844211 BFGS: 1 16:25:21 -307.665538 4.317653 BFGS: 2 16:25:21 -309.383412 3.539999 BFGS: 3 16:25:21 -310.766114 2.699140 BFGS: 4 16:25:21 -311.854284 1.833900 BFGS: 5 16:25:21 -312.671528 1.066691 BFGS: 6 16:25:21 -313.257957 1.078569 BFGS: 7 16:25:21 -313.668927 0.913850 BFGS: 8 16:25:21 -313.972959 0.783357 BFGS: 9 16:25:21 -314.199753 0.724486 BFGS: 10 16:25:22 -314.393819 0.508878 BFGS: 11 16:25:22 -314.466182 0.427484 BFGS: 12 16:25:22 -314.504469 0.389145 BFGS: 13 16:25:22 -314.554302 0.353564 BFGS: 14 16:25:22 -314.619282 0.324057 BFGS: 15 16:25:22 -314.677016 0.344183 BFGS: 16 16:25:22 -314.729889 0.371189 BFGS: 17 16:25:22 -314.774882 0.345934 BFGS: 18 16:25:22 -314.810287 0.303927 BFGS: 19 16:25:22 -314.837876 0.294343 BFGS: 20 16:25:22 -314.861898 0.276048 BFGS: 21 16:25:22 -314.886650 0.309200 BFGS: 22 16:25:22 -314.914215 0.349848 BFGS: 23 16:25:22 -314.944653 0.372036 BFGS: 24 16:25:22 -314.977076 0.374627 BFGS: 25 16:25:22 -315.010202 0.359454 BFGS: 26 16:25:22 -315.042531 0.328839 BFGS: 27 16:25:22 -315.072472 0.285227 BFGS: 28 16:25:22 -315.098510 0.231180 BFGS: 29 16:25:22 -315.119383 0.169436 BFGS: 30 16:25:22 -315.134158 0.103606 BFGS: 31 16:25:22 -315.142240 0.075655 BFGS: 32 16:25:22 -315.144297 0.054892 BFGS: 33 16:25:22 -315.146424 0.064673 BFGS: 34 16:25:22 -315.147482 0.051111 BFGS: 35 16:25:23 -315.148019 0.046650 BFGS: 36 16:25:23 -315.148432 0.047696 BFGS: 37 16:25:23 -315.148868 0.052289 BFGS: 38 16:25:23 -315.149338 0.059201 BFGS: 39 16:25:23 -315.149956 0.067067 BFGS: 40 16:25:23 -315.150956 0.074885 BFGS: 41 16:25:23 -315.152657 0.080054 BFGS: 42 16:25:23 -315.155187 0.077432 BFGS: 43 16:25:23 -315.157810 0.081766 BFGS: 44 16:25:23 -315.160128 0.072054 BFGS: 45 16:25:23 -315.162105 0.042467 BFGS: 46 16:25:23 -315.163095 0.034141 BFGS: 47 16:25:23 -315.163779 0.030388 BFGS: 48 16:25:23 -315.164256 0.034906 BFGS: 49 16:25:23 -315.164758 0.039363 BFGS: 50 16:25:23 -315.165431 0.041702 BFGS: 51 16:25:23 -315.166240 0.039095 BFGS: 52 16:25:23 -315.167071 0.033950 BFGS: 53 16:25:23 -315.167988 0.037147 BFGS: 54 16:25:24 -315.169294 0.036368 BFGS: 55 16:25:24 -315.170963 0.030219 BFGS: 56 16:25:24 -315.172947 0.025186 BFGS: 57 16:25:24 -315.173971 0.018962 BFGS: 58 16:25:24 -315.174378 0.020762 BFGS: 59 16:25:24 -315.174689 0.020842 BFGS: 60 16:25:24 -315.175226 0.025577 BFGS: 61 16:25:24 -315.176119 0.027151 BFGS: 62 16:25:24 -315.177133 0.021425 BFGS: 63 16:25:24 -315.177790 0.021446 BFGS: 64 16:25:24 -315.178100 0.021050 BFGS: 65 16:25:24 -315.178374 0.019512 BFGS: 66 16:25:24 -315.178839 0.018023 BFGS: 67 16:25:24 -315.179423 0.018961 BFGS: 68 16:25:24 -315.179882 0.020913 BFGS: 69 16:25:24 -315.180131 0.021223 BFGS: 70 16:25:25 -315.180352 0.020654 BFGS: 71 16:25:25 -315.180771 0.019219 BFGS: 72 16:25:25 -315.181563 0.017109 BFGS: 73 16:25:25 -315.182652 0.015718 BFGS: 74 16:25:25 -315.183445 0.008190 BFGS: 75 16:25:25 -315.183670 0.002057 BFGS: 76 16:25:25 -315.183689 0.000994 BFGS: 77 16:25:25 -315.183690 0.000846 BFGS: 78 16:25:25 -315.183690 0.000681 BFGS: 79 16:25:25 -315.183691 0.000289 BFGS: 80 16:25:26 -315.183691 0.000092 BFGS: 81 16:25:26 -315.183691 0.000032 BFGS: 82 16:25:26 -315.183691 0.000010 BFGS: 83 16:25:27 -315.183691 0.000003 BFGS: 84 16:25:27 -315.183691 0.000001 BFGS: 85 16:25:27 -315.183691 0.000000 BFGS: 86 16:25:27 -315.183691 0.000000 BFGS: 87 16:25:27 -315.183691 0.000000 BFGS: 88 16:25:27 -315.183691 0.000000 Minimization converged after 88 steps. Maximum force component: 3.0445476209561835e-09 eV/Angstrom Maximum stress component: 1.1708433803006006e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 7.18978069e-01 5.00000000e-01] [5.00000000e-01 2.81021931e-01 5.00000000e-01] [7.81021931e-01 1.00000000e+00 5.00000000e-01] [2.18978069e-01 5.70121728e-12 5.00000000e-01] [5.70032910e-12 7.81021931e-01 5.00000000e-01] [1.00000000e+00 2.18978069e-01 5.00000000e-01] [7.18978069e-01 5.00000000e-01 5.00000000e-01] [2.81021931e-01 5.00000000e-01 5.00000000e-01] [8.17141258e-01 1.82858742e-01 8.48159231e-01] [1.82858742e-01 8.17141258e-01 8.48159231e-01] [3.17141258e-01 3.17141258e-01 8.48159231e-01] [6.82858742e-01 6.82858742e-01 8.48159231e-01] [6.82858742e-01 3.17141258e-01 1.51840769e-01] [3.17141258e-01 6.82858742e-01 1.51840769e-01] [1.82858742e-01 1.82858742e-01 1.51840769e-01] [8.17141258e-01 8.17141258e-01 1.51840769e-01] [5.00000000e-01 8.09852082e-01 1.96939192e-11] [5.00000000e-01 1.90147918e-01 1.96939161e-11] [6.90147918e-01 6.97943510e-13 1.96939162e-11] [3.09852082e-01 1.00000000e+00 1.96939166e-11] [1.00000000e+00 6.90147918e-01 1.00000000e+00] [6.98169666e-13 3.09852082e-01 1.00000000e+00] [8.09852082e-01 5.00000000e-01 1.00000000e+00] [1.90147918e-01 5.00000000e-01 1.00000000e+00] [6.35966033e-01 1.35966033e-01 5.00000000e-01] [3.64033967e-01 8.64033967e-01 5.00000000e-01] [3.64033967e-01 1.35966033e-01 5.00000000e-01] [6.35966033e-01 8.64033967e-01 5.00000000e-01] [8.64033967e-01 3.64033967e-01 5.00000000e-01] [1.35966033e-01 6.35966033e-01 5.00000000e-01] [1.35966033e-01 3.64033967e-01 5.00000000e-01] [8.64033967e-01 6.35966033e-01 5.00000000e-01] [5.88579754e-01 7.69265023e-01 7.37762522e-01] [4.11420246e-01 2.30734977e-01 7.37762522e-01] [7.30734977e-01 8.85797541e-02 7.37762522e-01] [2.69265023e-01 9.11420246e-01 7.37762522e-01] [9.11420246e-01 7.30734977e-01 2.62237478e-01] [8.85797541e-02 2.69265023e-01 2.62237478e-01] [7.69265023e-01 4.11420246e-01 2.62237478e-01] [2.30734977e-01 5.88579754e-01 2.62237478e-01] [5.88579754e-01 2.30734977e-01 2.62237478e-01] [4.11420246e-01 7.69265023e-01 2.62237478e-01] [2.69265023e-01 8.85797541e-02 2.62237478e-01] [7.30734977e-01 9.11420246e-01 2.62237478e-01] [9.11420246e-01 2.69265023e-01 7.37762522e-01] [8.85797541e-02 7.30734977e-01 7.37762522e-01] [2.30734977e-01 4.11420246e-01 7.37762522e-01] [7.69265023e-01 5.88579754e-01 7.37762522e-01]] cellpar = Cell([[12.16534037775266, 7.43331032254282e-18, -1.2331040285363237e-35], [-7.43331032254282e-18, 12.165340377752655, 7.090481603840173e-19], [8.194799804115795e-36, 2.700614178223432e-19, 4.415775696236399]]) forces = [[-2.22473297e-10 8.26621379e-10 -3.70718705e-10] [ 2.22473297e-10 -8.26621379e-10 -3.70718705e-10] [-8.26621379e-10 -2.22473297e-10 -3.70718705e-10] [ 8.26621379e-10 2.22473297e-10 -3.70718705e-10] [ 2.22473297e-10 -8.26621379e-10 3.70718705e-10] [-2.22473297e-10 8.26621379e-10 3.70718705e-10] [ 8.26621379e-10 2.22473297e-10 3.70718705e-10] [-8.26621379e-10 -2.22473297e-10 3.70718705e-10] [ 4.08140456e-10 2.87154492e-10 3.01961789e-10] [-4.08140456e-10 -2.87154492e-10 3.01961789e-10] [-2.87154492e-10 4.08140456e-10 3.01961789e-10] [ 2.87154492e-10 -4.08140456e-10 3.01961789e-10] [-4.08140456e-10 -2.87154492e-10 -3.01961789e-10] [ 4.08140456e-10 2.87154492e-10 -3.01961789e-10] [ 2.87154492e-10 -4.08140456e-10 -3.01961789e-10] [-2.87154492e-10 4.08140456e-10 -3.01961789e-10] [ 1.87293656e-09 -3.73551495e-10 -2.32344499e-09] [-1.87293656e-09 3.73551495e-10 -2.32344499e-09] [ 3.73551495e-10 1.87293656e-09 -2.32344499e-09] [-3.73551495e-10 -1.87293656e-09 -2.32344499e-09] [-1.87293656e-09 3.73551495e-10 2.32344499e-09] [ 1.87293656e-09 -3.73551495e-10 2.32344499e-09] [-3.73551495e-10 -1.87293656e-09 2.32344499e-09] [ 3.73551495e-10 1.87293656e-09 2.32344499e-09] [-1.70526967e-09 9.00535466e-10 -1.42727808e-09] [ 1.70526967e-09 -9.00535466e-10 -1.42727808e-09] [-9.00535466e-10 -1.70526967e-09 -1.42727808e-09] [ 9.00535466e-10 1.70526967e-09 -1.42727808e-09] [ 1.70526967e-09 -9.00535466e-10 1.42727808e-09] [-1.70526967e-09 9.00535466e-10 1.42727808e-09] [ 9.00535466e-10 1.70526967e-09 1.42727808e-09] [-9.00535466e-10 -1.70526967e-09 1.42727808e-09] [-2.04363946e-09 -6.73326908e-10 3.04454762e-09] [ 2.04363946e-09 6.73326908e-10 3.04454762e-09] [ 6.73326908e-10 -2.04363946e-09 3.04454762e-09] [-6.73326908e-10 2.04363946e-09 3.04454762e-09] [ 2.04363946e-09 6.73326908e-10 -3.04454762e-09] [-2.04363946e-09 -6.73326908e-10 -3.04454762e-09] [-6.73326908e-10 2.04363946e-09 -3.04454762e-09] [ 6.73326908e-10 -2.04363946e-09 -3.04454762e-09] [ 8.53501653e-10 6.11803085e-10 1.08387172e-09] [-8.53501653e-10 -6.11803085e-10 1.08387172e-09] [-6.11803085e-10 8.53501653e-10 1.08387172e-09] [ 6.11803085e-10 -8.53501653e-10 1.08387172e-09] [-8.53501653e-10 -6.11803085e-10 -1.08387172e-09] [ 8.53501653e-10 6.11803085e-10 -1.08387172e-09] [ 6.11803085e-10 -8.53501653e-10 -1.08387172e-09] [-6.11803085e-10 8.53501653e-10 -1.08387172e-09]] stress = [-4.49246941e-13 -4.49246941e-13 1.17084338e-11 -1.04543279e-29 3.69766486e-48 -8.53431465e-48] energy per atom = -6.566326891257393 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tP48_85_4g_2g, while relaxed is A2B_tP48_125_iklm_n. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.