element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_141_fg2h_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['9.2251', '2.2473469', '0.72120572', '0.22977369', '0.06119285', '0.19127292', '0.46332022', '0.58175812', '0.32669546', '0.41908357', '0.31660827'] Parameter values for parameter set 1: ['10.1231', '2.0576997', '0.27983916', '0.29908693', '0.60446046', '0.54793965', '0.96665853', '0.70889137', '0.64920558', '0.58997047', '0.80334186'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.27879428 0.25 0.125 ] [0.22977369 0.22977369 0. ] [0. 0.81119285 0.31627292] [0. 0.21332022 0.70675812] [0.32669546 0.16908357 0.44160827]] spacegroup = 141 cell = [[9.2251, 0, 0], [0, 9.2251, 0], [0, 0, 20.732]] ========================================= Step Time Energy fmax BFGS: 0 15:42:50 -639.313385 1.0138 BFGS: 1 15:42:51 -639.904941 0.7466 BFGS: 2 15:42:51 -640.268318 0.5013 BFGS: 3 15:42:52 -640.722863 0.7715 BFGS: 4 15:42:52 -640.974335 0.5196 BFGS: 5 15:42:54 -641.120020 0.3744 BFGS: 6 15:42:55 -641.197269 0.3904 BFGS: 7 15:42:56 -641.318719 0.3543 BFGS: 8 15:42:57 -641.420800 0.3393 BFGS: 9 15:42:58 -641.469915 0.1547 BFGS: 10 15:42:59 -641.480453 0.0916 BFGS: 11 15:43:00 -641.484100 0.0937 BFGS: 12 15:43:01 -641.489785 0.0976 BFGS: 13 15:43:01 -641.494522 0.1017 BFGS: 14 15:43:01 -641.498095 0.1054 BFGS: 15 15:43:01 -641.501129 0.1088 BFGS: 16 15:43:02 -641.505307 0.1132 BFGS: 17 15:43:02 -641.510376 0.1176 BFGS: 18 15:43:02 -641.514752 0.1193 BFGS: 19 15:43:03 -641.517635 0.1173 BFGS: 20 15:43:04 -641.520242 0.1123 BFGS: 21 15:43:06 -641.524174 0.1027 BFGS: 22 15:43:07 -641.530121 0.0944 BFGS: 23 15:43:09 -641.536962 0.0811 BFGS: 24 15:43:10 -641.543909 0.0967 BFGS: 25 15:43:11 -641.550861 0.1042 BFGS: 26 15:43:12 -641.557488 0.0980 BFGS: 27 15:43:14 -641.563403 0.0780 BFGS: 28 15:43:14 -641.568095 0.0483 BFGS: 29 15:43:16 -641.570469 0.0405 BFGS: 30 15:43:18 -641.571399 0.0418 BFGS: 31 15:43:20 -641.572600 0.0428 BFGS: 32 15:43:21 -641.574007 0.0508 BFGS: 33 15:43:23 -641.576934 0.0695 BFGS: 34 15:43:25 -641.580774 0.0769 BFGS: 35 15:43:26 -641.583624 0.0597 BFGS: 36 15:43:28 -641.584746 0.0684 BFGS: 37 15:43:28 -641.584937 0.0697 BFGS: 38 15:43:31 -641.585097 0.0699 BFGS: 39 15:43:33 -641.585497 0.0697 BFGS: 40 15:43:35 -641.586499 0.0685 BFGS: 41 15:43:37 -641.588934 0.0648 BFGS: 42 15:43:40 -641.591432 0.0748 BFGS: 43 15:43:41 -641.594120 0.0808 BFGS: 44 15:43:42 -641.596933 0.0832 BFGS: 45 15:43:44 -641.599799 0.0830 BFGS: 46 15:43:46 -641.602654 0.0811 BFGS: 47 15:43:48 -641.605440 0.0777 BFGS: 48 15:43:49 -641.608112 0.0734 BFGS: 49 15:43:52 -641.610629 0.0683 BFGS: 50 15:43:55 -641.612965 0.0627 BFGS: 51 15:43:57 -641.615096 0.0567 BFGS: 52 15:44:00 -641.617009 0.0504 BFGS: 53 15:44:01 -641.618692 0.0438 BFGS: 54 15:44:02 -641.620137 0.0371 BFGS: 55 15:44:03 -641.621340 0.0303 BFGS: 56 15:44:05 -641.622298 0.0234 BFGS: 57 15:44:06 -641.623008 0.0165 BFGS: 58 15:44:06 -641.623470 0.0095 BFGS: 59 15:44:07 -641.623683 0.0024 BFGS: 60 15:44:07 -641.623698 0.0000 BFGS: 61 15:44:08 -641.623698 0.0000 BFGS: 62 15:44:09 -641.623698 0.0000 BFGS: 63 15:44:11 -641.623698 0.0000 BFGS: 64 15:44:14 -641.623698 0.0000 BFGS: 65 15:44:16 -641.623698 0.0000 BFGS: 66 15:44:17 -641.623698 0.0000 BFGS: 67 15:44:20 -641.623698 0.0000 Minimization converged after 67 steps. Maximum force component: 2.3460951554957567e-09 eV/Angstrom Maximum stress component: 3.367099896198962e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.87814440e-01 2.50000000e-01 1.25000000e-01] [2.12185560e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 7.87814440e-01 3.75000000e-01] [7.50000000e-01 7.12185560e-01 8.75000000e-01] [7.12185560e-01 2.50000000e-01 1.25000000e-01] [7.87814440e-01 2.50000000e-01 6.25000000e-01] [2.50000000e-01 7.12185560e-01 8.75000000e-01] [2.50000000e-01 7.87814440e-01 3.75000000e-01] [7.87814440e-01 7.50000000e-01 6.25000000e-01] [7.12185560e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 2.87814440e-01 8.75000000e-01] [2.50000000e-01 2.12185560e-01 3.75000000e-01] [2.12185560e-01 7.50000000e-01 6.25000000e-01] [2.87814440e-01 7.50000000e-01 1.25000000e-01] [7.50000000e-01 2.12185560e-01 3.75000000e-01] [7.50000000e-01 2.87814440e-01 8.75000000e-01] [2.21589728e-01 2.21589728e-01 8.14175010e-33] [2.78410272e-01 2.78410272e-01 5.00000000e-01] [7.78410272e-01 7.21589728e-01 2.50000000e-01] [7.21589728e-01 7.78410272e-01 7.50000000e-01] [2.78410272e-01 2.21589728e-01 7.50000000e-01] [2.21589728e-01 2.78410272e-01 2.50000000e-01] [7.21589728e-01 7.21589728e-01 5.00000000e-01] [7.78410272e-01 7.78410272e-01 9.25942860e-33] [7.78410272e-01 2.78410272e-01 2.50000000e-01] [7.21589728e-01 2.21589728e-01 7.50000000e-01] [2.21589728e-01 7.78410272e-01 8.62342745e-33] [2.78410272e-01 7.21589728e-01 5.00000000e-01] [7.21589728e-01 2.78410272e-01 5.00000000e-01] [7.78410272e-01 2.21589728e-01 0.00000000e+00] [2.78410272e-01 7.78410272e-01 7.50000000e-01] [2.21589728e-01 7.21589728e-01 2.50000000e-01] [0.00000000e+00 8.05219472e-01 3.21399834e-01] [5.00000000e-01 6.94780528e-01 8.21399834e-01] [1.94780528e-01 5.00000000e-01 5.71399834e-01] [3.05219472e-01 0.00000000e+00 7.13998339e-02] [5.00000000e-01 8.05219472e-01 4.28600166e-01] [9.04702099e-33 6.94780528e-01 9.28600166e-01] [3.05219472e-01 5.00000000e-01 1.78600166e-01] [1.94780528e-01 2.33169546e-32 6.78600166e-01] [8.05219472e-01 5.02591601e-33 6.78600166e-01] [6.94780528e-01 5.00000000e-01 1.78600166e-01] [6.94780528e-01 0.00000000e+00 7.13998339e-02] [8.05219472e-01 5.00000000e-01 5.71399834e-01] [5.00000000e-01 3.05219472e-01 8.21399834e-01] [0.00000000e+00 1.94780528e-01 3.21399834e-01] [5.33098577e-33 3.05219472e-01 9.28600166e-01] [5.00000000e-01 1.94780528e-01 4.28600166e-01] [0.00000000e+00 2.00011955e-01 7.11237840e-01] [5.00000000e-01 2.99988045e-01 2.11237840e-01] [7.99988045e-01 5.00000000e-01 9.61237840e-01] [7.00011955e-01 0.00000000e+00 4.61237840e-01] [5.00000000e-01 2.00011955e-01 3.87621604e-02] [0.00000000e+00 2.99988045e-01 5.38762160e-01] [7.00011955e-01 5.00000000e-01 7.88762160e-01] [7.99988045e-01 0.00000000e+00 2.88762160e-01] [2.00011955e-01 0.00000000e+00 2.88762160e-01] [2.99988045e-01 5.00000000e-01 7.88762160e-01] [2.99988045e-01 0.00000000e+00 4.61237840e-01] [2.00011955e-01 5.00000000e-01 9.61237840e-01] [5.00000000e-01 7.00011955e-01 2.11237840e-01] [1.59766250e-33 7.99988045e-01 7.11237840e-01] [2.15373967e-33 7.00011955e-01 5.38762160e-01] [5.00000000e-01 7.99988045e-01 3.87621604e-02] [3.29846536e-01 1.67694248e-01 4.42797309e-01] [1.70153464e-01 3.32305752e-01 9.42797309e-01] [8.32305752e-01 8.29846536e-01 6.92797309e-01] [6.67694248e-01 6.70153464e-01 1.92797309e-01] [1.70153464e-01 1.67694248e-01 3.07202691e-01] [3.29846536e-01 3.32305752e-01 8.07202691e-01] [6.67694248e-01 8.29846536e-01 5.72026909e-02] [8.32305752e-01 6.70153464e-01 5.57202691e-01] [6.70153464e-01 3.32305752e-01 8.07202691e-01] [8.29846536e-01 1.67694248e-01 3.07202691e-01] [1.67694248e-01 6.70153464e-01 5.57202691e-01] [3.32305752e-01 8.29846536e-01 5.72026909e-02] [8.29846536e-01 3.32305752e-01 9.42797309e-01] [6.70153464e-01 1.67694248e-01 4.42797309e-01] [3.32305752e-01 6.70153464e-01 1.92797309e-01] [1.67694248e-01 8.29846536e-01 6.92797309e-01] [8.29846536e-01 6.67694248e-01 9.42797309e-01] [6.70153464e-01 8.32305752e-01 4.42797309e-01] [3.32305752e-01 3.29846536e-01 1.92797309e-01] [1.67694248e-01 1.70153464e-01 6.92797309e-01] [6.70153464e-01 6.67694248e-01 8.07202691e-01] [8.29846536e-01 8.32305752e-01 3.07202691e-01] [1.67694248e-01 3.29846536e-01 5.57202691e-01] [3.32305752e-01 1.70153464e-01 5.72026909e-02] [1.70153464e-01 8.32305752e-01 3.07202691e-01] [3.29846536e-01 6.67694248e-01 8.07202691e-01] [6.67694248e-01 1.70153464e-01 5.72026909e-02] [8.32305752e-01 3.29846536e-01 5.57202691e-01] [3.29846536e-01 8.32305752e-01 4.42797309e-01] [1.70153464e-01 6.67694248e-01 9.42797309e-01] [8.32305752e-01 1.70153464e-01 6.92797309e-01] [6.67694248e-01 3.29846536e-01 1.92797309e-01]] cellpar = Cell([[9.35007481005836, 9.226464682576817e-37, 1.832407890317134e-38], [9.512082680726381e-37, 9.350074810058354, -2.592609147798884e-18], [-7.844420221397329e-37, -5.6061442791030195e-18, 20.591666359235294]]) forces = [[ 1.12409392e-09 4.60994280e-31 5.07623768e-31] [-1.12409392e-09 -9.21988560e-31 3.04574261e-30] [ 4.60994280e-31 1.12409392e-09 -3.11691215e-28] [-9.21988560e-31 -1.12409392e-09 3.11691215e-28] [-1.12409392e-09 -2.30497140e-31 -5.07623768e-31] [ 1.12409392e-09 4.60994280e-31 -2.53811884e-30] [ 5.76242850e-31 -1.12409392e-09 3.11183591e-28] [ 1.15248570e-30 1.12409392e-09 -3.11691215e-28] [ 1.12409392e-09 4.60994280e-31 -2.03049507e-30] [-1.12409392e-09 -9.21988560e-31 2.03049507e-30] [-1.15248570e-31 1.12409392e-09 -3.11183591e-28] [ 2.30497140e-31 -1.12409392e-09 3.11945027e-28] [-1.12409392e-09 2.30497140e-31 -1.01524754e-30] [ 1.12409392e-09 9.21988560e-31 -2.03049507e-30] [-1.14357099e-46 -1.12409392e-09 3.11691215e-28] [ 1.14357099e-46 1.12409392e-09 -3.12452650e-28] [ 7.86165147e-10 7.86165147e-10 -2.13928597e-28] [-7.86165147e-10 -7.86165147e-10 2.17989588e-28] [-7.86165147e-10 7.86165147e-10 -2.11898102e-28] [ 7.86165147e-10 -7.86165147e-10 2.13928597e-28] [-7.86165147e-10 7.86165147e-10 -2.17989588e-28] [ 7.86165147e-10 -7.86165147e-10 2.09867607e-28] [ 7.86165147e-10 7.86165147e-10 -2.19004835e-28] [-7.86165147e-10 -7.86165147e-10 2.17989588e-28] [-7.86165147e-10 -7.86165147e-10 2.13928597e-28] [ 7.86165147e-10 7.86165147e-10 -2.17989588e-28] [ 7.86165147e-10 -7.86165147e-10 2.13928597e-28] [-7.86165147e-10 7.86165147e-10 -2.13928597e-28] [ 7.86165147e-10 -7.86165147e-10 2.21035330e-28] [-7.86165147e-10 7.86165147e-10 -2.17989588e-28] [-7.86165147e-10 -7.86165147e-10 2.16974340e-28] [ 7.86165147e-10 7.86165147e-10 -2.20020083e-28] [ 6.99041913e-47 6.19752901e-10 -1.79945908e-10] [ 9.21988560e-31 -6.19752901e-10 -1.79945908e-10] [-6.19752901e-10 4.85298307e-29 -1.79945908e-10] [ 6.19752901e-10 4.89908250e-29 -1.79945908e-10] [-1.38298284e-30 6.19752901e-10 1.79945908e-10] [-6.99041913e-47 -6.19752901e-10 1.79945908e-10] [ 6.19752901e-10 -4.92213221e-29 1.79945908e-10] [-6.19752901e-10 -4.71468479e-29 1.79945908e-10] [ 6.19752901e-10 -4.99128135e-29 1.79945908e-10] [-6.19752901e-10 -5.01433107e-29 1.79945908e-10] [-6.19752901e-10 4.80688364e-29 -1.79945908e-10] [ 6.19752901e-10 5.03738078e-29 -1.79945908e-10] [ 6.99041913e-47 6.19752901e-10 -1.79945908e-10] [ 4.60994280e-31 -6.19752901e-10 -1.79945908e-10] [-1.15248570e-30 6.19752901e-10 1.79945908e-10] [ 9.21988560e-31 -6.19752901e-10 1.79945908e-10] [ 1.84397712e-30 1.75925229e-11 -1.09759192e-10] [ 9.21988560e-31 -1.75925229e-11 -1.09759192e-10] [-1.75925229e-11 3.03432708e-29 -1.09759192e-10] [ 1.75925229e-11 3.17262537e-29 -1.09759192e-10] [ 9.21988560e-31 1.75925229e-11 1.09759192e-10] [ 9.21988560e-31 -1.75925229e-11 1.09759192e-10] [ 1.75925229e-11 -3.03432708e-29 1.09759192e-10] [-1.75925229e-11 -2.80382994e-29 1.09759192e-10] [ 1.75925229e-11 -3.17262537e-29 1.09759192e-10] [-1.75925229e-11 -2.71163109e-29 1.09759192e-10] [-1.75925229e-11 3.17262537e-29 -1.09759192e-10] [ 1.75925229e-11 3.01127737e-29 -1.09759192e-10] [-2.76596568e-30 1.75925229e-11 -1.09759192e-10] [ 9.21988560e-31 -1.75925229e-11 -1.09759192e-10] [ 2.76596568e-30 1.75925229e-11 1.09759192e-10] [ 1.84397712e-30 -1.75925229e-11 1.09759192e-10] [ 2.90168176e-10 1.97297851e-09 2.34609516e-09] [-2.90168176e-10 -1.97297851e-09 2.34609516e-09] [-1.97297851e-09 2.90168176e-10 2.34609516e-09] [ 1.97297851e-09 -2.90168176e-10 2.34609516e-09] [-2.90168176e-10 1.97297851e-09 -2.34609516e-09] [ 2.90168176e-10 -1.97297851e-09 -2.34609516e-09] [ 1.97297851e-09 2.90168176e-10 -2.34609516e-09] [-1.97297851e-09 -2.90168176e-10 -2.34609516e-09] [-2.90168176e-10 -1.97297851e-09 -2.34609516e-09] [ 2.90168176e-10 1.97297851e-09 -2.34609516e-09] [ 1.97297851e-09 -2.90168176e-10 -2.34609516e-09] [-1.97297851e-09 2.90168176e-10 -2.34609516e-09] [ 2.90168176e-10 -1.97297851e-09 2.34609516e-09] [-2.90168176e-10 1.97297851e-09 2.34609516e-09] [-1.97297851e-09 -2.90168176e-10 2.34609516e-09] [ 1.97297851e-09 2.90168176e-10 2.34609516e-09] [ 2.90168176e-10 1.97297851e-09 2.34609516e-09] [-2.90168176e-10 -1.97297851e-09 2.34609516e-09] [-1.97297851e-09 2.90168176e-10 2.34609516e-09] [ 1.97297851e-09 -2.90168176e-10 2.34609516e-09] [-2.90168176e-10 1.97297851e-09 -2.34609516e-09] [ 2.90168176e-10 -1.97297851e-09 -2.34609516e-09] [ 1.97297851e-09 2.90168176e-10 -2.34609516e-09] [-1.97297851e-09 -2.90168176e-10 -2.34609516e-09] [-2.90168176e-10 -1.97297851e-09 -2.34609516e-09] [ 2.90168176e-10 1.97297851e-09 -2.34609516e-09] [ 1.97297851e-09 -2.90168176e-10 -2.34609516e-09] [-1.97297851e-09 2.90168176e-10 -2.34609516e-09] [ 2.90168176e-10 -1.97297851e-09 2.34609516e-09] [-2.90168176e-10 1.97297851e-09 2.34609516e-09] [-1.97297851e-09 -2.90168176e-10 2.34609516e-09] [ 1.97297851e-09 2.90168176e-10 2.34609516e-09]] stress = [ 3.36709990e-11 3.36709990e-11 1.61444331e-11 1.69742199e-27 -1.70024233e-48 2.61888197e-64] energy per atom = -6.683580192611711 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.72016084 0.25 0.125 ] [0.29908693 0.29908693 0. ] [0. 0.35446046 0.67293965] [0. 0.71665853 0.83389137] [0.14920558 0.83997047 0.42834186]] spacegroup = 141 cell = [[10.1231, 0, 0], [0, 10.1231, 0], [0, 0, 20.8303]] ========================================= Step Time Energy fmax BFGS: 0 15:44:47 -630.222482 3.1947 BFGS: 1 15:44:48 -633.626679 1.0905 BFGS: 2 15:44:50 -633.910370 1.0776 BFGS: 3 15:44:50 -634.359397 1.0572 BFGS: 4 15:44:51 -634.607466 1.0429 BFGS: 5 15:44:52 -634.815520 1.0287 BFGS: 6 15:44:53 -635.015652 1.0117 BFGS: 7 15:44:54 -635.209736 0.9908 BFGS: 8 15:44:56 -635.393113 0.9652 BFGS: 9 15:44:57 -635.559649 0.9345 BFGS: 10 15:44:58 -635.703606 0.8983 BFGS: 11 15:44:59 -635.820973 0.8568 BFGS: 12 15:45:00 -635.910840 0.8110 BFGS: 13 15:45:02 -635.977025 0.7629 BFGS: 14 15:45:03 -636.029035 0.7165 BFGS: 15 15:45:03 -636.077644 0.6764 BFGS: 16 15:45:05 -636.126944 0.6436 BFGS: 17 15:45:06 -636.176608 0.6161 BFGS: 18 15:45:07 -636.225965 0.5919 BFGS: 19 15:45:08 -636.274731 0.5699 BFGS: 20 15:45:12 -636.322835 0.5495 BFGS: 21 15:45:12 -636.370287 0.5303 BFGS: 22 15:45:13 -636.417116 0.5120 BFGS: 23 15:45:14 -636.463354 0.4946 BFGS: 24 15:45:17 -636.509025 0.4779 BFGS: 25 15:45:18 -636.554147 0.4618 BFGS: 26 15:45:20 -636.598728 0.4463 BFGS: 27 15:45:21 -636.642771 0.4312 BFGS: 28 15:45:24 -636.686273 0.4165 BFGS: 29 15:45:26 -636.729226 0.4023 BFGS: 30 15:45:27 -636.771617 0.3883 BFGS: 31 15:45:28 -636.813434 0.3747 BFGS: 32 15:45:29 -636.854661 0.3614 BFGS: 33 15:45:31 -636.895281 0.3483 BFGS: 34 15:45:32 -636.935274 0.3355 BFGS: 35 15:45:33 -636.974624 0.3229 BFGS: 36 15:45:35 -637.013310 0.3105 BFGS: 37 15:45:36 -637.051313 0.2982 BFGS: 38 15:45:36 -637.088615 0.2897 BFGS: 39 15:45:37 -637.125195 0.2862 BFGS: 40 15:45:39 -637.161035 0.2823 BFGS: 41 15:45:39 -637.196115 0.2781 BFGS: 42 15:45:40 -637.230416 0.2735 BFGS: 43 15:45:40 -637.263921 0.2687 BFGS: 44 15:45:42 -637.296608 0.2635 BFGS: 45 15:45:43 -637.328462 0.2580 BFGS: 46 15:45:44 -637.359462 0.2522 BFGS: 47 15:45:45 -637.389591 0.2462 BFGS: 48 15:45:45 -637.418830 0.2399 BFGS: 49 15:45:46 -637.447161 0.2334 BFGS: 50 15:45:47 -637.474567 0.2266 BFGS: 51 15:45:49 -637.501029 0.2195 BFGS: 52 15:45:50 -637.526530 0.2123 BFGS: 53 15:45:50 -637.551052 0.2048 BFGS: 54 15:45:51 -637.574577 0.1971 BFGS: 55 15:45:52 -637.597088 0.1891 BFGS: 56 15:45:54 -637.618567 0.1809 BFGS: 57 15:45:56 -637.638995 0.1726 BFGS: 58 15:45:58 -637.658356 0.1640 BFGS: 59 15:45:59 -637.676631 0.1552 BFGS: 60 15:46:00 -637.693802 0.1461 BFGS: 61 15:46:03 -637.709850 0.1369 BFGS: 62 15:46:05 -637.724756 0.1274 BFGS: 63 15:46:06 -637.738501 0.1187 BFGS: 64 15:46:08 -637.751065 0.1134 BFGS: 65 15:46:09 -637.762427 0.1080 BFGS: 66 15:46:10 -637.772565 0.1025 BFGS: 67 15:46:11 -637.781455 0.0969 BFGS: 68 15:46:12 -637.789072 0.0911 BFGS: 69 15:46:14 -637.795389 0.0851 BFGS: 70 15:46:15 -637.800376 0.0790 BFGS: 71 15:46:15 -637.803998 0.0726 BFGS: 72 15:46:16 -637.806220 0.0658 BFGS: 73 15:46:16 -637.807026 0.0717 BFGS: 74 15:46:17 -637.807376 0.0724 BFGS: 75 15:46:18 -637.809277 0.0706 BFGS: 76 15:46:18 -637.811277 0.0629 BFGS: 77 15:46:19 -637.813053 0.0529 BFGS: 78 15:46:19 -637.814506 0.0458 BFGS: 79 15:46:20 -637.815990 0.0475 BFGS: 80 15:46:21 -637.817854 0.0494 BFGS: 81 15:46:21 -637.820375 0.0512 BFGS: 82 15:46:22 -637.823674 0.0528 BFGS: 83 15:46:22 -637.827761 0.0540 BFGS: 84 15:46:23 -637.832595 0.0548 BFGS: 85 15:46:23 -637.838121 0.0554 BFGS: 86 15:46:23 -637.844280 0.0557 BFGS: 87 15:46:24 -637.851012 0.0557 BFGS: 88 15:46:24 -637.858260 0.0555 BFGS: 89 15:46:25 -637.865457 0.0550 BFGS: 90 15:46:25 -637.872484 0.0544 BFGS: 91 15:46:26 -637.879353 0.0536 BFGS: 92 15:46:26 -637.886069 0.0528 BFGS: 93 15:46:27 -637.892630 0.0518 BFGS: 94 15:46:28 -637.899036 0.0508 BFGS: 95 15:46:29 -637.905280 0.0496 BFGS: 96 15:46:30 -637.911358 0.0486 BFGS: 97 15:46:30 -637.917265 0.0482 BFGS: 98 15:46:32 -637.922996 0.0477 BFGS: 99 15:46:33 -637.928547 0.0473 BFGS: 100 15:46:33 -637.933913 0.0468 BFGS: 101 15:46:34 -637.939091 0.0464 BFGS: 102 15:46:34 -637.944080 0.0461 BFGS: 103 15:46:35 -637.948877 0.0457 BFGS: 104 15:46:35 -637.953481 0.0455 BFGS: 105 15:46:36 -637.957892 0.0453 BFGS: 106 15:46:36 -637.962110 0.0451 BFGS: 107 15:46:37 -637.966136 0.0451 BFGS: 108 15:46:37 -637.969972 0.0451 BFGS: 109 15:46:38 -637.973620 0.0452 BFGS: 110 15:46:38 -637.977082 0.0454 BFGS: 111 15:46:39 -637.980364 0.0456 BFGS: 112 15:46:41 -637.983468 0.0460 BFGS: 113 15:46:42 -637.986400 0.0464 BFGS: 114 15:46:44 -637.989165 0.0468 BFGS: 115 15:46:44 -637.991770 0.0473 BFGS: 116 15:46:48 -637.994223 0.0479 BFGS: 117 15:46:49 -637.996530 0.0485 BFGS: 118 15:46:50 -637.998703 0.0491 BFGS: 119 15:46:52 -638.000750 0.0498 BFGS: 120 15:46:53 -638.002684 0.0505 BFGS: 121 15:46:53 -638.004517 0.0512 BFGS: 122 15:46:54 -638.006263 0.0518 BFGS: 123 15:46:55 -638.007939 0.0526 BFGS: 124 15:46:56 -638.009559 0.0537 BFGS: 125 15:46:57 -638.011144 0.0547 BFGS: 126 15:46:59 -638.012710 0.0555 BFGS: 127 15:47:00 -638.014279 0.0562 BFGS: 128 15:47:02 -638.015870 0.0567 BFGS: 129 15:47:03 -638.017503 0.0571 BFGS: 130 15:47:04 -638.019198 0.0574 BFGS: 131 15:47:04 -638.020974 0.0574 BFGS: 132 15:47:05 -638.022850 0.0573 BFGS: 133 15:47:05 -638.024841 0.0569 BFGS: 134 15:47:05 -638.026966 0.0564 BFGS: 135 15:47:06 -638.029240 0.0556 BFGS: 136 15:47:07 -638.031678 0.0545 BFGS: 137 15:47:07 -638.034296 0.0531 BFGS: 138 15:47:09 -638.037110 0.0514 BFGS: 139 15:47:09 -638.040136 0.0494 BFGS: 140 15:47:09 -638.043393 0.0468 BFGS: 141 15:47:09 -638.046827 0.0438 BFGS: 142 15:47:10 -638.050268 0.0404 BFGS: 143 15:47:12 -638.053693 0.0364 BFGS: 144 15:47:13 -638.057066 0.0318 BFGS: 145 15:47:14 -638.060329 0.0264 BFGS: 146 15:47:14 -638.063383 0.0196 BFGS: 147 15:47:16 -638.066007 0.0103 BFGS: 148 15:47:16 -638.067114 0.0067 BFGS: 149 15:47:17 -638.067612 0.0044 BFGS: 150 15:47:17 -638.067987 0.0032 BFGS: 151 15:47:18 -638.068229 0.0024 BFGS: 152 15:47:18 -638.068298 0.0011 BFGS: 153 15:47:19 -638.068300 0.0006 BFGS: 154 15:47:19 -638.068300 0.0002 BFGS: 155 15:47:19 -638.068300 0.0001 BFGS: 156 15:47:20 -638.068300 0.0001 BFGS: 157 15:47:20 -638.068300 0.0001 BFGS: 158 15:47:20 -638.068300 0.0000 BFGS: 159 15:47:21 -638.068300 0.0000 BFGS: 160 15:47:21 -638.068300 0.0000 BFGS: 161 15:47:22 -638.068300 0.0000 BFGS: 162 15:47:22 -638.068300 0.0000 BFGS: 163 15:47:23 -638.068300 0.0000 BFGS: 164 15:47:23 -638.068300 0.0000 BFGS: 165 15:47:24 -638.068300 0.0000 BFGS: 166 15:47:24 -638.068300 0.0000 BFGS: 167 15:47:24 -638.068300 0.0000 BFGS: 168 15:47:25 -638.068300 0.0000 BFGS: 169 15:47:25 -638.068300 0.0000 BFGS: 170 15:47:25 -638.068300 0.0000 BFGS: 171 15:47:26 -638.068300 0.0000 BFGS: 172 15:47:26 -638.068300 0.0000 BFGS: 173 15:47:26 -638.068300 0.0000 BFGS: 174 15:47:27 -638.068300 0.0000 Minimization converged after 174 steps. Maximum force component: 6.87168169935526e-09 eV/Angstrom Maximum stress component: 1.0907014846733276e-10 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.04515518e-01 2.50000000e-01 1.25000000e-01] [7.95484482e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 2.04515518e-01 3.75000000e-01] [7.50000000e-01 2.95484482e-01 8.75000000e-01] [2.95484482e-01 2.50000000e-01 1.25000000e-01] [2.04515518e-01 2.50000000e-01 6.25000000e-01] [2.50000000e-01 2.95484482e-01 8.75000000e-01] [2.50000000e-01 2.04515518e-01 3.75000000e-01] [2.04515518e-01 7.50000000e-01 6.25000000e-01] [2.95484482e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 7.04515518e-01 8.75000000e-01] [2.50000000e-01 7.95484482e-01 3.75000000e-01] [7.95484482e-01 7.50000000e-01 6.25000000e-01] [7.04515518e-01 7.50000000e-01 1.25000000e-01] [7.50000000e-01 7.95484482e-01 3.75000000e-01] [7.50000000e-01 7.04515518e-01 8.75000000e-01] [3.18093838e-01 3.18093838e-01 0.00000000e+00] [1.81906162e-01 1.81906162e-01 5.00000000e-01] [6.81906162e-01 8.18093838e-01 2.50000000e-01] [8.18093838e-01 6.81906162e-01 7.50000000e-01] [1.81906162e-01 3.18093838e-01 7.50000000e-01] [3.18093838e-01 1.81906162e-01 2.50000000e-01] [8.18093838e-01 8.18093838e-01 5.00000000e-01] [6.81906162e-01 6.81906162e-01 3.56178902e-32] [6.81906162e-01 1.81906162e-01 2.50000000e-01] [8.18093838e-01 3.18093838e-01 7.50000000e-01] [3.18093838e-01 6.81906162e-01 1.24333498e-33] [1.81906162e-01 8.18093838e-01 5.00000000e-01] [8.18093838e-01 1.81906162e-01 5.00000000e-01] [6.81906162e-01 3.18093838e-01 0.00000000e+00] [1.81906162e-01 6.81906162e-01 7.50000000e-01] [3.18093838e-01 8.18093838e-01 2.50000000e-01] [1.00000000e+00 3.52279614e-01 6.60970056e-01] [5.00000000e-01 1.47720386e-01 1.60970056e-01] [6.47720386e-01 5.00000000e-01 9.10970056e-01] [8.52279614e-01 0.00000000e+00 4.10970056e-01] [5.00000000e-01 3.52279614e-01 8.90299435e-02] [1.00000000e+00 1.47720386e-01 5.89029944e-01] [8.52279614e-01 5.00000000e-01 8.39029944e-01] [6.47720386e-01 0.00000000e+00 3.39029944e-01] [3.52279614e-01 2.04693238e-32 3.39029944e-01] [1.47720386e-01 5.00000000e-01 8.39029944e-01] [1.47720386e-01 0.00000000e+00 4.10970056e-01] [3.52279614e-01 5.00000000e-01 9.10970056e-01] [5.00000000e-01 8.52279614e-01 1.60970056e-01] [1.00000000e+00 6.47720386e-01 6.60970056e-01] [1.00000000e+00 8.52279614e-01 5.89029944e-01] [5.00000000e-01 6.47720386e-01 8.90299435e-02] [1.00000000e+00 6.96254554e-01 8.36354346e-01] [5.00000000e-01 8.03745446e-01 3.36354346e-01] [3.03745446e-01 5.00000000e-01 8.63543462e-02] [1.96254554e-01 6.38759040e-33 5.86354346e-01] [5.00000000e-01 6.96254554e-01 9.13645654e-01] [1.00000000e+00 8.03745446e-01 4.13645654e-01] [1.96254554e-01 5.00000000e-01 6.63645654e-01] [3.03745446e-01 7.49090147e-32 1.63645654e-01] [6.96254554e-01 0.00000000e+00 1.63645654e-01] [8.03745446e-01 5.00000000e-01 6.63645654e-01] [8.03745446e-01 4.06483025e-32 5.86354346e-01] [6.96254554e-01 5.00000000e-01 8.63543462e-02] [5.00000000e-01 1.96254554e-01 3.36354346e-01] [1.00000000e+00 3.03745446e-01 8.36354346e-01] [1.00000000e+00 1.96254554e-01 4.13645654e-01] [5.00000000e-01 3.03745446e-01 9.13645654e-01] [1.45744993e-01 8.47707969e-01 4.26054481e-01] [3.54255007e-01 6.52292031e-01 9.26054481e-01] [1.52292031e-01 6.45744993e-01 6.76054481e-01] [3.47707969e-01 8.54255007e-01 1.76054481e-01] [3.54255007e-01 8.47707969e-01 3.23945519e-01] [1.45744993e-01 6.52292031e-01 8.23945519e-01] [3.47707969e-01 6.45744993e-01 7.39455189e-02] [1.52292031e-01 8.54255007e-01 5.73945519e-01] [8.54255007e-01 6.52292031e-01 8.23945519e-01] [6.45744993e-01 8.47707969e-01 3.23945519e-01] [8.47707969e-01 8.54255007e-01 5.73945519e-01] [6.52292031e-01 6.45744993e-01 7.39455189e-02] [6.45744993e-01 6.52292031e-01 9.26054481e-01] [8.54255007e-01 8.47707969e-01 4.26054481e-01] [6.52292031e-01 8.54255007e-01 1.76054481e-01] [8.47707969e-01 6.45744993e-01 6.76054481e-01] [6.45744993e-01 3.47707969e-01 9.26054481e-01] [8.54255007e-01 1.52292031e-01 4.26054481e-01] [6.52292031e-01 1.45744993e-01 1.76054481e-01] [8.47707969e-01 3.54255007e-01 6.76054481e-01] [8.54255007e-01 3.47707969e-01 8.23945519e-01] [6.45744993e-01 1.52292031e-01 3.23945519e-01] [8.47707969e-01 1.45744993e-01 5.73945519e-01] [6.52292031e-01 3.54255007e-01 7.39455189e-02] [3.54255007e-01 1.52292031e-01 3.23945519e-01] [1.45744993e-01 3.47707969e-01 8.23945519e-01] [3.47707969e-01 3.54255007e-01 7.39455189e-02] [1.52292031e-01 1.45744993e-01 5.73945519e-01] [1.45744993e-01 1.52292031e-01 4.26054481e-01] [3.54255007e-01 3.47707969e-01 9.26054481e-01] [1.52292031e-01 3.54255007e-01 6.76054481e-01] [3.47707969e-01 1.45744993e-01 1.76054481e-01]] cellpar = Cell([[10.613193675601059, 2.2145271390408476e-38, 1.1686960767463567e-36], [-2.465528898649546e-37, 10.613193675601057, 1.4385024889241754e-17], [-4.633141261612675e-37, 2.955765358283717e-17, 21.066444458043765]]) forces = [[ 1.46556022e-09 2.09308339e-30 3.11596771e-30] [-1.46556022e-09 -1.83144797e-30 3.63529566e-30] [-3.40461240e-47 1.46556022e-09 1.98562783e-27] [ 1.04654170e-30 -1.46556022e-09 -1.98225220e-27] [-1.46556022e-09 -5.23270848e-30 1.03865590e-30] [ 1.46556022e-09 1.17735941e-30 1.03865590e-30] [ 3.40461240e-47 -1.46556022e-09 -1.98536816e-27] [-3.40461240e-47 1.46556022e-09 1.98225220e-27] [ 1.46556022e-09 1.60070295e-48 -1.03865590e-30] [-1.46556022e-09 3.13962509e-30 -1.81764783e-30] [-3.40461240e-47 1.46556022e-09 1.98822447e-27] [ 2.09308339e-30 -1.46556022e-09 -1.98432951e-27] [-1.46556022e-09 -1.04654170e-30 3.11596771e-30] [ 1.46556022e-09 -2.61635424e-30 1.29831988e-30] [-1.04654170e-30 -1.46556022e-09 -1.98432951e-27] [-3.40461240e-47 1.46556022e-09 1.98329085e-27] [-2.92959137e-09 -2.92959137e-09 -3.97074114e-27] [ 2.92959137e-09 2.92959137e-09 3.96866383e-27] [ 2.92959137e-09 -2.92959137e-09 -3.97281845e-27] [-2.92959137e-09 2.92959137e-09 3.96866383e-27] [ 2.92959137e-09 -2.92959137e-09 -3.96814450e-27] [-2.92959137e-09 2.92959137e-09 3.96866383e-27] [-2.92959137e-09 -2.92959137e-09 -3.97229913e-27] [ 2.92959137e-09 2.92959137e-09 3.96970249e-27] [ 2.92959137e-09 2.92959137e-09 3.97074114e-27] [-2.92959137e-09 -2.92959137e-09 -3.96866383e-27] [-2.92959137e-09 2.92959137e-09 3.97177980e-27] [ 2.92959137e-09 -2.92959137e-09 -3.96918316e-27] [-2.92959137e-09 2.92959137e-09 3.97074114e-27] [ 2.92959137e-09 -2.92959137e-09 -3.96658652e-27] [ 2.92959137e-09 2.92959137e-09 3.97281845e-27] [-2.92959137e-09 -2.92959137e-09 -3.96866383e-27] [ 1.56981254e-30 1.84983701e-09 -3.54049659e-09] [ 5.23270848e-30 -1.84983701e-09 -3.54049659e-09] [-1.84983701e-09 -4.97592972e-27 -3.54049659e-09] [ 1.84983701e-09 -4.95970833e-27 -3.54049659e-09] [ 2.09308339e-30 1.84983701e-09 3.54049659e-09] [ 1.56981254e-30 -1.84983701e-09 3.54049659e-09] [ 1.84983701e-09 4.96546430e-27 3.54049659e-09] [-1.84983701e-09 4.97305173e-27 3.54049659e-09] [ 1.84983701e-09 4.97017374e-27 3.54049659e-09] [-1.84983701e-09 4.96127814e-27 3.54049659e-09] [-1.84983701e-09 -4.96755739e-27 -3.54049659e-09] [ 1.84983701e-09 -4.96755739e-27 -3.54049659e-09] [-1.04654170e-30 1.84983701e-09 -3.54049659e-09] [ 4.18616679e-30 -1.84983701e-09 -3.54049659e-09] [ 2.09308339e-30 1.84983701e-09 3.54049659e-09] [ 3.13962509e-30 -1.84983701e-09 3.54049659e-09] [ 3.13962509e-30 5.45954602e-09 6.87168170e-09] [ 2.35471882e-30 -5.45954602e-09 6.87168170e-09] [-5.45954602e-09 9.64261389e-27 6.87168170e-09] [ 5.45954602e-09 9.63895508e-27 6.87168170e-09] [ 2.42012767e-30 5.45954602e-09 -6.87168170e-09] [ 2.09308339e-30 -5.45954602e-09 -6.87168170e-09] [ 5.45954602e-09 -9.64823905e-27 -6.87168170e-09] [-5.45954602e-09 -9.63725037e-27 -6.87168170e-09] [ 5.45954602e-09 -9.63476483e-27 -6.87168170e-09] [-5.45954602e-09 -9.63934345e-27 -6.87168170e-09] [-5.45954602e-09 9.64335383e-27 6.87168170e-09] [ 5.45954602e-09 9.64025917e-27 6.87168170e-09] [ 2.09308339e-30 5.45954602e-09 6.87168170e-09] [ 1.04654170e-30 -5.45954602e-09 6.87168170e-09] [ 8.37233357e-30 5.45954602e-09 -6.87168170e-09] [ 3.40126051e-30 -5.45954602e-09 -6.87168170e-09] [-2.00461429e-09 -2.49669212e-09 8.87505474e-10] [ 2.00461429e-09 2.49669212e-09 8.87505474e-10] [ 2.49669212e-09 -2.00461429e-09 8.87505474e-10] [-2.49669212e-09 2.00461429e-09 8.87505474e-10] [ 2.00461429e-09 -2.49669212e-09 -8.87505474e-10] [-2.00461429e-09 2.49669212e-09 -8.87505474e-10] [-2.49669212e-09 -2.00461429e-09 -8.87505474e-10] [ 2.49669212e-09 2.00461429e-09 -8.87505474e-10] [ 2.00461429e-09 2.49669212e-09 -8.87505474e-10] [-2.00461429e-09 -2.49669212e-09 -8.87505474e-10] [-2.49669212e-09 2.00461429e-09 -8.87505474e-10] [ 2.49669212e-09 -2.00461429e-09 -8.87505474e-10] [-2.00461429e-09 2.49669212e-09 8.87505474e-10] [ 2.00461429e-09 -2.49669212e-09 8.87505474e-10] [ 2.49669212e-09 2.00461429e-09 8.87505474e-10] [-2.49669212e-09 -2.00461429e-09 8.87505474e-10] [-2.00461429e-09 -2.49669212e-09 8.87505474e-10] [ 2.00461429e-09 2.49669212e-09 8.87505474e-10] [ 2.49669212e-09 -2.00461429e-09 8.87505474e-10] [-2.49669212e-09 2.00461429e-09 8.87505474e-10] [ 2.00461429e-09 -2.49669212e-09 -8.87505474e-10] [-2.00461429e-09 2.49669212e-09 -8.87505474e-10] [-2.49669212e-09 -2.00461429e-09 -8.87505474e-10] [ 2.49669212e-09 2.00461429e-09 -8.87505474e-10] [ 2.00461429e-09 2.49669212e-09 -8.87505474e-10] [-2.00461429e-09 -2.49669212e-09 -8.87505474e-10] [-2.49669212e-09 2.00461429e-09 -8.87505474e-10] [ 2.49669212e-09 -2.00461429e-09 -8.87505474e-10] [-2.00461429e-09 2.49669212e-09 8.87505474e-10] [ 2.00461429e-09 -2.49669212e-09 8.87505474e-10] [ 2.49669212e-09 2.00461429e-09 8.87505474e-10] [-2.49669212e-09 -2.00461429e-09 8.87505474e-10]] stress = [-4.72283989e-12 -4.72283989e-12 1.09070148e-10 4.80718990e-26 -9.55492914e-48 -4.21280294e-63] energy per atom = -6.646544795607308 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1