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 15:42:28 -302.545084 14.8442 BFGS: 1 15:42:28 -307.665538 4.3177 BFGS: 2 15:42:28 -309.383412 3.5400 BFGS: 3 15:42:29 -310.766114 2.6991 BFGS: 4 15:42:29 -311.854284 1.8339 BFGS: 5 15:42:29 -312.671528 1.0667 BFGS: 6 15:42:29 -313.257957 1.0786 BFGS: 7 15:42:29 -313.668927 0.9139 BFGS: 8 15:42:29 -313.972959 0.7834 BFGS: 9 15:42:29 -314.199753 0.7245 BFGS: 10 15:42:29 -314.393819 0.5089 BFGS: 11 15:42:29 -314.466182 0.4275 BFGS: 12 15:42:29 -314.504469 0.3891 BFGS: 13 15:42:29 -314.554302 0.3536 BFGS: 14 15:42:29 -314.619282 0.3241 BFGS: 15 15:42:29 -314.677016 0.3442 BFGS: 16 15:42:29 -314.729889 0.3712 BFGS: 17 15:42:29 -314.774882 0.3459 BFGS: 18 15:42:29 -314.810287 0.3039 BFGS: 19 15:42:29 -314.837876 0.2943 BFGS: 20 15:42:29 -314.861898 0.2760 BFGS: 21 15:42:29 -314.886650 0.3092 BFGS: 22 15:42:29 -314.914215 0.3498 BFGS: 23 15:42:29 -314.944653 0.3720 BFGS: 24 15:42:29 -314.977076 0.3746 BFGS: 25 15:42:29 -315.010202 0.3595 BFGS: 26 15:42:29 -315.042531 0.3288 BFGS: 27 15:42:29 -315.072472 0.2852 BFGS: 28 15:42:29 -315.098510 0.2312 BFGS: 29 15:42:29 -315.119383 0.1694 BFGS: 30 15:42:29 -315.134158 0.1036 BFGS: 31 15:42:30 -315.142240 0.0757 BFGS: 32 15:42:30 -315.144297 0.0549 BFGS: 33 15:42:30 -315.146424 0.0647 BFGS: 34 15:42:30 -315.147482 0.0511 BFGS: 35 15:42:30 -315.148019 0.0467 BFGS: 36 15:42:30 -315.148432 0.0477 BFGS: 37 15:42:30 -315.148868 0.0523 BFGS: 38 15:42:30 -315.149338 0.0592 BFGS: 39 15:42:30 -315.149956 0.0671 BFGS: 40 15:42:30 -315.150956 0.0749 BFGS: 41 15:42:30 -315.152657 0.0801 BFGS: 42 15:42:30 -315.155187 0.0774 BFGS: 43 15:42:30 -315.157810 0.0818 BFGS: 44 15:42:30 -315.160128 0.0721 BFGS: 45 15:42:30 -315.162105 0.0425 BFGS: 46 15:42:30 -315.163095 0.0341 BFGS: 47 15:42:30 -315.163779 0.0304 BFGS: 48 15:42:30 -315.164256 0.0349 BFGS: 49 15:42:30 -315.164758 0.0394 BFGS: 50 15:42:30 -315.165431 0.0417 BFGS: 51 15:42:30 -315.166240 0.0391 BFGS: 52 15:42:30 -315.167071 0.0339 BFGS: 53 15:42:30 -315.167988 0.0371 BFGS: 54 15:42:30 -315.169294 0.0364 BFGS: 55 15:42:30 -315.170963 0.0302 BFGS: 56 15:42:30 -315.172947 0.0252 BFGS: 57 15:42:30 -315.173971 0.0190 BFGS: 58 15:42:30 -315.174378 0.0208 BFGS: 59 15:42:30 -315.174689 0.0208 BFGS: 60 15:42:30 -315.175226 0.0256 BFGS: 61 15:42:30 -315.176119 0.0272 BFGS: 62 15:42:30 -315.177133 0.0214 BFGS: 63 15:42:30 -315.177790 0.0214 BFGS: 64 15:42:30 -315.178100 0.0211 BFGS: 65 15:42:30 -315.178374 0.0195 BFGS: 66 15:42:30 -315.178839 0.0180 BFGS: 67 15:42:31 -315.179423 0.0190 BFGS: 68 15:42:31 -315.179882 0.0209 BFGS: 69 15:42:31 -315.180131 0.0212 BFGS: 70 15:42:31 -315.180352 0.0207 BFGS: 71 15:42:32 -315.180771 0.0192 BFGS: 72 15:42:32 -315.181563 0.0171 BFGS: 73 15:42:32 -315.182652 0.0157 BFGS: 74 15:42:32 -315.183445 0.0082 BFGS: 75 15:42:32 -315.183670 0.0021 BFGS: 76 15:42:32 -315.183689 0.0010 BFGS: 77 15:42:32 -315.183690 0.0008 BFGS: 78 15:42:32 -315.183690 0.0007 BFGS: 79 15:42:32 -315.183691 0.0003 BFGS: 80 15:42:32 -315.183691 0.0001 BFGS: 81 15:42:32 -315.183691 0.0000 BFGS: 82 15:42:32 -315.183691 0.0000 BFGS: 83 15:42:32 -315.183691 0.0000 BFGS: 84 15:42:33 -315.183691 0.0000 BFGS: 85 15:42:33 -315.183691 0.0000 BFGS: 86 15:42:33 -315.183691 0.0000 BFGS: 87 15:42:33 -315.183691 0.0000 BFGS: 88 15:42:33 -315.183691 0.0000 Minimization converged after 88 steps. Maximum force component: 3.044577596977849e-09 eV/Angstrom Maximum stress component: 1.1709069851949573e-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 5.70032910e-12 5.00000000e-01] [5.70010705e-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 1.96930486e-11] [5.00000000e-01 1.90147918e-01 1.96930487e-11] [6.90147918e-01 6.98423801e-13 1.96930487e-11] [3.09852082e-01 1.00000000e+00 1.96930486e-11] [1.00000000e+00 6.90147918e-01 1.00000000e+00] [6.98649530e-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, 1.8730631162880903e-18, 9.440481321282055e-36], [-1.873063116288088e-18, 12.165340377752663, 5.379001781762531e-19], [-3.4203643929926214e-36, 2.0751817220478733e-19, 4.415775696236401]]) forces = [[-2.22528171e-10 8.26621650e-10 -3.70775864e-10] [ 2.22528171e-10 -8.26621650e-10 -3.70775864e-10] [-8.26621650e-10 -2.22528171e-10 -3.70775864e-10] [ 8.26621650e-10 2.22528171e-10 -3.70775864e-10] [ 2.22528171e-10 -8.26621650e-10 3.70775864e-10] [-2.22528171e-10 8.26621650e-10 3.70775864e-10] [ 8.26621650e-10 2.22528171e-10 3.70775864e-10] [-8.26621650e-10 -2.22528171e-10 3.70775864e-10] [ 4.08184291e-10 2.87194442e-10 3.01954692e-10] [-4.08184291e-10 -2.87194442e-10 3.01954692e-10] [-2.87194442e-10 4.08184291e-10 3.01954692e-10] [ 2.87194442e-10 -4.08184291e-10 3.01954692e-10] [-4.08184291e-10 -2.87194442e-10 -3.01954692e-10] [ 4.08184291e-10 2.87194442e-10 -3.01954692e-10] [ 2.87194442e-10 -4.08184291e-10 -3.01954692e-10] [-2.87194442e-10 4.08184291e-10 -3.01954692e-10] [ 1.87292328e-09 -3.73568058e-10 -2.32344308e-09] [-1.87292328e-09 3.73568058e-10 -2.32344308e-09] [ 3.73568058e-10 1.87292328e-09 -2.32344308e-09] [-3.73568058e-10 -1.87292328e-09 -2.32344308e-09] [-1.87292328e-09 3.73568058e-10 2.32344308e-09] [ 1.87292328e-09 -3.73568058e-10 2.32344308e-09] [-3.73568058e-10 -1.87292328e-09 2.32344308e-09] [ 3.73568058e-10 1.87292328e-09 2.32344308e-09] [-1.70523383e-09 9.00485936e-10 -1.42724051e-09] [ 1.70523383e-09 -9.00485936e-10 -1.42724051e-09] [-9.00485936e-10 -1.70523383e-09 -1.42724051e-09] [ 9.00485936e-10 1.70523383e-09 -1.42724051e-09] [ 1.70523383e-09 -9.00485936e-10 1.42724051e-09] [-1.70523383e-09 9.00485936e-10 1.42724051e-09] [ 9.00485936e-10 1.70523383e-09 1.42724051e-09] [-9.00485936e-10 -1.70523383e-09 1.42724051e-09] [-2.04361770e-09 -6.73276539e-10 3.04457760e-09] [ 2.04361770e-09 6.73276539e-10 3.04457760e-09] [ 6.73276539e-10 -2.04361770e-09 3.04457760e-09] [-6.73276539e-10 2.04361770e-09 3.04457760e-09] [ 2.04361770e-09 6.73276539e-10 -3.04457760e-09] [-2.04361770e-09 -6.73276539e-10 -3.04457760e-09] [-6.73276539e-10 2.04361770e-09 -3.04457760e-09] [ 6.73276539e-10 -2.04361770e-09 -3.04457760e-09] [ 8.53466518e-10 6.11863700e-10 1.08384787e-09] [-8.53466518e-10 -6.11863700e-10 1.08384787e-09] [-6.11863700e-10 8.53466518e-10 1.08384787e-09] [ 6.11863700e-10 -8.53466518e-10 1.08384787e-09] [-8.53466518e-10 -6.11863700e-10 -1.08384787e-09] [ 8.53466518e-10 6.11863700e-10 -1.08384787e-09] [ 6.11863700e-10 -8.53466518e-10 -1.08384787e-09] [-6.11863700e-10 8.53466518e-10 -1.08384787e-09]] stress = [-4.48869117e-13 -4.48869117e-13 1.17090699e-11 -8.28700151e-30 2.93696763e-32 1.33257577e-33] energy per atom = -6.566326891257385 =============================================== 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.