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 17:15:44 -639.313385 1.013839 BFGS: 1 17:15:44 -639.904941 0.746581 BFGS: 2 17:15:44 -640.268318 0.501346 BFGS: 3 17:15:45 -640.722863 0.771484 BFGS: 4 17:15:45 -640.974335 0.519619 BFGS: 5 17:15:46 -641.120020 0.374437 BFGS: 6 17:15:47 -641.197269 0.390352 BFGS: 7 17:15:47 -641.318719 0.354281 BFGS: 8 17:15:48 -641.420800 0.339310 BFGS: 9 17:15:49 -641.469915 0.154651 BFGS: 10 17:15:50 -641.480453 0.091563 BFGS: 11 17:15:50 -641.484100 0.093701 BFGS: 12 17:15:50 -641.489785 0.097608 BFGS: 13 17:15:51 -641.494522 0.101668 BFGS: 14 17:15:51 -641.498095 0.105447 BFGS: 15 17:15:52 -641.501129 0.108838 BFGS: 16 17:15:52 -641.505307 0.113225 BFGS: 17 17:15:52 -641.510376 0.117629 BFGS: 18 17:15:53 -641.514752 0.119322 BFGS: 19 17:15:54 -641.517635 0.117283 BFGS: 20 17:15:54 -641.520242 0.112343 BFGS: 21 17:15:55 -641.524174 0.102658 BFGS: 22 17:15:56 -641.530121 0.094375 BFGS: 23 17:15:57 -641.536962 0.081079 BFGS: 24 17:15:57 -641.543909 0.096722 BFGS: 25 17:15:58 -641.550861 0.104218 BFGS: 26 17:15:58 -641.557488 0.098015 BFGS: 27 17:15:59 -641.563403 0.077950 BFGS: 28 17:15:59 -641.568095 0.048307 BFGS: 29 17:16:00 -641.570469 0.040507 BFGS: 30 17:16:01 -641.571399 0.041755 BFGS: 31 17:16:01 -641.572600 0.042828 BFGS: 32 17:16:02 -641.574007 0.050753 BFGS: 33 17:16:03 -641.576934 0.069513 BFGS: 34 17:16:03 -641.580774 0.076934 BFGS: 35 17:16:04 -641.583624 0.059744 BFGS: 36 17:16:04 -641.584746 0.068376 BFGS: 37 17:16:04 -641.584937 0.069743 BFGS: 38 17:16:04 -641.585097 0.069925 BFGS: 39 17:16:04 -641.585497 0.069676 BFGS: 40 17:16:04 -641.586499 0.068469 BFGS: 41 17:16:04 -641.588934 0.064842 BFGS: 42 17:16:04 -641.591432 0.074818 BFGS: 43 17:16:04 -641.594120 0.080840 BFGS: 44 17:16:05 -641.596933 0.083194 BFGS: 45 17:16:05 -641.599799 0.083041 BFGS: 46 17:16:05 -641.602654 0.081066 BFGS: 47 17:16:05 -641.605440 0.077740 BFGS: 48 17:16:05 -641.608112 0.073409 BFGS: 49 17:16:05 -641.610629 0.068334 BFGS: 50 17:16:05 -641.612965 0.062710 BFGS: 51 17:16:06 -641.615096 0.056684 BFGS: 52 17:16:06 -641.617009 0.050362 BFGS: 53 17:16:06 -641.618692 0.043825 BFGS: 54 17:16:06 -641.620137 0.037129 BFGS: 55 17:16:06 -641.621340 0.030317 BFGS: 56 17:16:06 -641.622298 0.023421 BFGS: 57 17:16:06 -641.623008 0.016464 BFGS: 58 17:16:06 -641.623470 0.009465 BFGS: 59 17:16:07 -641.623683 0.002444 BFGS: 60 17:16:07 -641.623698 0.000045 BFGS: 61 17:16:07 -641.623698 0.000022 BFGS: 62 17:16:07 -641.623698 0.000009 BFGS: 63 17:16:07 -641.623698 0.000004 BFGS: 64 17:16:07 -641.623698 0.000000 BFGS: 65 17:16:07 -641.623698 0.000000 BFGS: 66 17:16:07 -641.623698 0.000000 BFGS: 67 17:16:07 -641.623698 0.000000 Minimization converged after 67 steps. Maximum force component: 2.34614527935481e-09 eV/Angstrom Maximum stress component: 3.3671201770610416e-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 3.06262616e-32] [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 0.00000000e+00] [7.78410272e-01 2.78410272e-01 2.50000000e-01] [7.21589728e-01 2.21589728e-01 7.50000000e-01] [2.21589728e-01 7.78410272e-01 2.58141646e-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] [0.00000000e+00 6.94780528e-01 9.28600166e-01] [3.05219472e-01 5.00000000e-01 1.78600166e-01] [1.94780528e-01 0.00000000e+00 6.78600166e-01] [8.05219472e-01 0.00000000e+00 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] [0.00000000e+00 3.05219472e-01 9.28600166e-01] [5.00000000e-01 1.94780528e-01 4.28600166e-01] [1.99768698e-33 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] [1.82504146e-33 7.99988045e-01 7.11237840e-01] [2.21376428e-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([[9.350074810058357, 1.1789204562130052e-36, 6.352203590438826e-40], [-5.738767593228414e-37, 9.350074810058357, 3.2944835953709466e-18], [-2.915897719343514e-38, 7.486327837538332e-18, 20.5916663592353]]) forces = [[ 1.12408739e-09 9.21988560e-31 2.03049507e-30] [-1.12408739e-09 9.21988560e-31 -3.68027232e-30] [ 4.60994280e-31 1.12408739e-09 3.96577979e-28] [-9.21988560e-31 -1.12408739e-09 -3.98100851e-28] [-1.12408739e-09 -1.42101619e-46 -1.01524754e-30] [ 1.12408739e-09 -8.06739990e-31 -1.26905942e-30] [ 6.89927770e-47 -1.12408739e-09 -3.96070356e-28] [ 9.21988560e-31 1.12408739e-09 3.97085603e-28] [ 1.12408739e-09 1.38298284e-30 5.07623768e-31] [-1.12408739e-09 -1.15248570e-30 -4.06099014e-30] [-6.89927770e-47 1.12408739e-09 3.98100851e-28] [-4.60994280e-31 -1.12408739e-09 -3.98100851e-28] [-1.12408739e-09 -1.41363410e-46 1.01524754e-30] [ 1.12408739e-09 1.03723713e-30 8.88341593e-31] [ 6.89927770e-47 -1.12408739e-09 -3.97593227e-28] [ 9.21988560e-31 1.12408739e-09 3.98100851e-28] [ 7.86176189e-10 7.86176189e-10 2.74977402e-28] [-7.86176189e-10 -7.86176189e-10 -2.71931659e-28] [-7.86176189e-10 7.86176189e-10 2.72946907e-28] [ 7.86176189e-10 -7.86176189e-10 -2.85129877e-28] [-7.86176189e-10 7.86176189e-10 2.70916411e-28] [ 7.86176189e-10 -7.86176189e-10 -2.77007897e-28] [ 7.86176189e-10 7.86176189e-10 2.72439283e-28] [-7.86176189e-10 -7.86176189e-10 -2.82084134e-28] [-7.86176189e-10 -7.86176189e-10 -2.77007897e-28] [ 7.86176189e-10 7.86176189e-10 2.72946907e-28] [ 7.86176189e-10 -7.86176189e-10 -2.81576511e-28] [-7.86176189e-10 7.86176189e-10 2.81068887e-28] [ 7.86176189e-10 -7.86176189e-10 -2.69901164e-28] [-7.86176189e-10 7.86176189e-10 2.67426498e-28] [-7.86176189e-10 -7.86176189e-10 -2.68885916e-28] [ 7.86176189e-10 7.86176189e-10 2.81068887e-28] [-1.03723713e-30 6.19744957e-10 -1.79931536e-10] [ 3.82926951e-47 -6.19744957e-10 -1.79931536e-10] [-6.19744957e-10 -6.54449103e-29 -1.79931536e-10] [ 6.19744957e-10 -6.63380868e-29 -1.79931536e-10] [-3.82926951e-47 6.19744957e-10 1.79931536e-10] [-1.84397712e-30 -6.19744957e-10 1.79931536e-10] [ 6.19744957e-10 6.93345496e-29 1.79931536e-10] [-6.19744957e-10 6.54160982e-29 1.79931536e-10] [ 6.19744957e-10 6.63380868e-29 1.79931536e-10] [-6.19744957e-10 6.53872861e-29 1.79931536e-10] [-6.19744957e-10 -7.00260410e-29 -1.79931536e-10] [ 6.19744957e-10 -6.56465953e-29 -1.79931536e-10] [-1.84397712e-30 6.19744957e-10 -1.79931536e-10] [ 3.82926951e-47 -6.19744957e-10 -1.79931536e-10] [-2.30497140e-31 6.19744957e-10 1.79931536e-10] [-1.84397712e-30 -6.19744957e-10 1.79931536e-10] [-9.24015784e-49 1.75875868e-11 -1.09778261e-10] [-2.76596568e-30 -1.75875868e-11 -1.09778261e-10] [-1.75875868e-11 -4.40600483e-29 -1.09778261e-10] [ 1.75875868e-11 -3.87586141e-29 -1.09778261e-10] [ 1.84397712e-30 1.75875868e-11 1.09778261e-10] [ 9.24015784e-49 -1.75875868e-11 1.09778261e-10] [ 1.75875868e-11 3.80671227e-29 1.09778261e-10] [-1.75875868e-11 3.81679652e-29 1.09778261e-10] [ 1.75875868e-11 3.63419956e-29 1.09778261e-10] [-1.75875868e-11 3.34571799e-29 1.09778261e-10] [-1.75875868e-11 -4.12292553e-29 -1.09778261e-10] [ 1.75875868e-11 -4.06025912e-29 -1.09778261e-10] [ 9.21988560e-31 1.75875868e-11 -1.09778261e-10] [ 1.84397712e-30 -1.75875868e-11 -1.09778261e-10] [ 1.84397712e-30 1.75875868e-11 1.09778261e-10] [-1.84397712e-30 -1.75875868e-11 1.09778261e-10] [ 2.90150896e-10 1.97297152e-09 2.34614528e-09] [-2.90150896e-10 -1.97297152e-09 2.34614528e-09] [-1.97297152e-09 2.90150896e-10 2.34614528e-09] [ 1.97297152e-09 -2.90150896e-10 2.34614528e-09] [-2.90150896e-10 1.97297152e-09 -2.34614528e-09] [ 2.90150896e-10 -1.97297152e-09 -2.34614528e-09] [ 1.97297152e-09 2.90150896e-10 -2.34614528e-09] [-1.97297152e-09 -2.90150896e-10 -2.34614528e-09] [-2.90150896e-10 -1.97297152e-09 -2.34614528e-09] [ 2.90150896e-10 1.97297152e-09 -2.34614528e-09] [ 1.97297152e-09 -2.90150896e-10 -2.34614528e-09] [-1.97297152e-09 2.90150896e-10 -2.34614528e-09] [ 2.90150896e-10 -1.97297152e-09 2.34614528e-09] [-2.90150896e-10 1.97297152e-09 2.34614528e-09] [-1.97297152e-09 -2.90150896e-10 2.34614528e-09] [ 1.97297152e-09 2.90150896e-10 2.34614528e-09] [ 2.90150896e-10 1.97297152e-09 2.34614528e-09] [-2.90150896e-10 -1.97297152e-09 2.34614528e-09] [-1.97297152e-09 2.90150896e-10 2.34614528e-09] [ 1.97297152e-09 -2.90150896e-10 2.34614528e-09] [-2.90150896e-10 1.97297152e-09 -2.34614528e-09] [ 2.90150896e-10 -1.97297152e-09 -2.34614528e-09] [ 1.97297152e-09 2.90150896e-10 -2.34614528e-09] [-1.97297152e-09 -2.90150896e-10 -2.34614528e-09] [-2.90150896e-10 -1.97297152e-09 -2.34614528e-09] [ 2.90150896e-10 1.97297152e-09 -2.34614528e-09] [ 1.97297152e-09 -2.90150896e-10 -2.34614528e-09] [-1.97297152e-09 2.90150896e-10 -2.34614528e-09] [ 2.90150896e-10 -1.97297152e-09 2.34614528e-09] [-2.90150896e-10 1.97297152e-09 2.34614528e-09] [-1.97297152e-09 -2.90150896e-10 2.34614528e-09] [ 1.97297152e-09 2.90150896e-10 2.34614528e-09]] stress = [3.36712018e-11 3.36712018e-11 1.61446778e-11 1.41122017e-27 1.02431578e-33 6.26124228e-50] energy per atom = -6.683580192611706 =============================================== ==== 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 17:16:18 -630.222482 3.194688 BFGS: 1 17:16:19 -633.626679 1.090463 BFGS: 2 17:16:20 -633.910370 1.077568 BFGS: 3 17:16:20 -634.359397 1.057240 BFGS: 4 17:16:22 -634.607466 1.042935 BFGS: 5 17:16:23 -634.815520 1.028684 BFGS: 6 17:16:24 -635.015652 1.011685 BFGS: 7 17:16:26 -635.209736 0.990786 BFGS: 8 17:16:27 -635.393113 0.965225 BFGS: 9 17:16:28 -635.559649 0.934471 BFGS: 10 17:16:29 -635.703606 0.898284 BFGS: 11 17:16:30 -635.820973 0.856845 BFGS: 12 17:16:30 -635.910840 0.811026 BFGS: 13 17:16:31 -635.977025 0.762919 BFGS: 14 17:16:31 -636.029035 0.716486 BFGS: 15 17:16:32 -636.077644 0.676374 BFGS: 16 17:16:32 -636.126944 0.643591 BFGS: 17 17:16:33 -636.176608 0.616083 BFGS: 18 17:16:34 -636.225965 0.591899 BFGS: 19 17:16:34 -636.274731 0.569902 BFGS: 20 17:16:34 -636.322835 0.549473 BFGS: 21 17:16:35 -636.370287 0.530256 BFGS: 22 17:16:35 -636.417116 0.512022 BFGS: 23 17:16:35 -636.463354 0.494612 BFGS: 24 17:16:36 -636.509025 0.477907 BFGS: 25 17:16:36 -636.554147 0.461814 BFGS: 26 17:16:36 -636.598728 0.446259 BFGS: 27 17:16:37 -636.642771 0.431182 BFGS: 28 17:16:37 -636.686273 0.416529 BFGS: 29 17:16:37 -636.729226 0.402259 BFGS: 30 17:16:37 -636.771617 0.388333 BFGS: 31 17:16:38 -636.813434 0.374719 BFGS: 32 17:16:38 -636.854661 0.361390 BFGS: 33 17:16:38 -636.895281 0.348321 BFGS: 34 17:16:39 -636.935274 0.335490 BFGS: 35 17:16:39 -636.974624 0.322877 BFGS: 36 17:16:39 -637.013310 0.310467 BFGS: 37 17:16:39 -637.051313 0.298243 BFGS: 38 17:16:40 -637.088615 0.289727 BFGS: 39 17:16:40 -637.125195 0.286212 BFGS: 40 17:16:40 -637.161035 0.282331 BFGS: 41 17:16:40 -637.196115 0.278103 BFGS: 42 17:16:41 -637.230416 0.273542 BFGS: 43 17:16:41 -637.263921 0.268663 BFGS: 44 17:16:41 -637.296608 0.263479 BFGS: 45 17:16:42 -637.328462 0.258003 BFGS: 46 17:16:42 -637.359462 0.252245 BFGS: 47 17:16:42 -637.389591 0.246215 BFGS: 48 17:16:42 -637.418830 0.239923 BFGS: 49 17:16:42 -637.447161 0.233376 BFGS: 50 17:16:43 -637.474567 0.226581 BFGS: 51 17:16:43 -637.501029 0.219547 BFGS: 52 17:16:43 -637.526530 0.212277 BFGS: 53 17:16:43 -637.551052 0.204778 BFGS: 54 17:16:44 -637.574577 0.197054 BFGS: 55 17:16:44 -637.597088 0.189109 BFGS: 56 17:16:44 -637.618567 0.180945 BFGS: 57 17:16:44 -637.638995 0.172565 BFGS: 58 17:16:45 -637.658356 0.163971 BFGS: 59 17:16:45 -637.676631 0.155161 BFGS: 60 17:16:45 -637.693802 0.146136 BFGS: 61 17:16:45 -637.709850 0.136895 BFGS: 62 17:16:46 -637.724756 0.127432 BFGS: 63 17:16:46 -637.738501 0.118685 BFGS: 64 17:16:46 -637.751065 0.113398 BFGS: 65 17:16:46 -637.762427 0.108001 BFGS: 66 17:16:47 -637.772565 0.102489 BFGS: 67 17:16:47 -637.781455 0.096852 BFGS: 68 17:16:47 -637.789072 0.091075 BFGS: 69 17:16:48 -637.795389 0.085138 BFGS: 70 17:16:48 -637.800376 0.079009 BFGS: 71 17:16:48 -637.803998 0.072625 BFGS: 72 17:16:48 -637.806220 0.065848 BFGS: 73 17:16:49 -637.807026 0.071682 BFGS: 74 17:16:49 -637.807376 0.072364 BFGS: 75 17:16:49 -637.809277 0.070602 BFGS: 76 17:16:49 -637.811277 0.062927 BFGS: 77 17:16:50 -637.813053 0.052866 BFGS: 78 17:16:50 -637.814506 0.045832 BFGS: 79 17:16:50 -637.815990 0.047452 BFGS: 80 17:16:50 -637.817854 0.049387 BFGS: 81 17:16:51 -637.820375 0.051213 BFGS: 82 17:16:51 -637.823674 0.052752 BFGS: 83 17:16:51 -637.827761 0.053961 BFGS: 84 17:16:51 -637.832595 0.054844 BFGS: 85 17:16:51 -637.838121 0.055420 BFGS: 86 17:16:52 -637.844280 0.055707 BFGS: 87 17:16:52 -637.851012 0.055720 BFGS: 88 17:16:52 -637.858260 0.055473 BFGS: 89 17:16:52 -637.865457 0.055014 BFGS: 90 17:16:52 -637.872484 0.054390 BFGS: 91 17:16:52 -637.879353 0.053632 BFGS: 92 17:16:52 -637.886069 0.052762 BFGS: 93 17:16:52 -637.892630 0.051798 BFGS: 94 17:16:52 -637.899036 0.050753 BFGS: 95 17:16:52 -637.905280 0.049640 BFGS: 96 17:16:53 -637.911358 0.048638 BFGS: 97 17:16:53 -637.917265 0.048201 BFGS: 98 17:16:53 -637.922996 0.047746 BFGS: 99 17:16:53 -637.928547 0.047291 BFGS: 100 17:16:53 -637.933913 0.046850 BFGS: 101 17:16:53 -637.939091 0.046436 BFGS: 102 17:16:53 -637.944080 0.046063 BFGS: 103 17:16:54 -637.948877 0.045739 BFGS: 104 17:16:54 -637.953481 0.045474 BFGS: 105 17:16:54 -637.957892 0.045274 BFGS: 106 17:16:54 -637.962110 0.045146 BFGS: 107 17:16:54 -637.966136 0.045091 BFGS: 108 17:16:54 -637.969972 0.045114 BFGS: 109 17:16:54 -637.973620 0.045215 BFGS: 110 17:16:55 -637.977082 0.045392 BFGS: 111 17:16:55 -637.980364 0.045645 BFGS: 112 17:16:56 -637.983468 0.045970 BFGS: 113 17:16:56 -637.986400 0.046364 BFGS: 114 17:16:56 -637.989165 0.046820 BFGS: 115 17:16:56 -637.991770 0.047332 BFGS: 116 17:16:57 -637.994223 0.047894 BFGS: 117 17:16:57 -637.996530 0.048498 BFGS: 118 17:16:57 -637.998703 0.049136 BFGS: 119 17:16:57 -638.000750 0.049798 BFGS: 120 17:16:57 -638.002684 0.050476 BFGS: 121 17:16:57 -638.004517 0.051158 BFGS: 122 17:16:57 -638.006263 0.051834 BFGS: 123 17:16:58 -638.007939 0.052645 BFGS: 124 17:16:58 -638.009559 0.053713 BFGS: 125 17:16:58 -638.011144 0.054666 BFGS: 126 17:16:58 -638.012710 0.055497 BFGS: 127 17:16:58 -638.014279 0.056194 BFGS: 128 17:16:58 -638.015870 0.056747 BFGS: 129 17:16:58 -638.017503 0.057144 BFGS: 130 17:16:59 -638.019198 0.057374 BFGS: 131 17:16:59 -638.020974 0.057425 BFGS: 132 17:16:59 -638.022850 0.057284 BFGS: 133 17:16:59 -638.024841 0.056938 BFGS: 134 17:16:59 -638.026966 0.056370 BFGS: 135 17:17:00 -638.029240 0.055561 BFGS: 136 17:17:00 -638.031678 0.054490 BFGS: 137 17:17:00 -638.034296 0.053127 BFGS: 138 17:17:00 -638.037110 0.051435 BFGS: 139 17:17:01 -638.040136 0.049362 BFGS: 140 17:17:01 -638.043393 0.046836 BFGS: 141 17:17:02 -638.046827 0.043816 BFGS: 142 17:17:03 -638.050268 0.040365 BFGS: 143 17:17:03 -638.053693 0.036406 BFGS: 144 17:17:03 -638.057066 0.031815 BFGS: 145 17:17:03 -638.060329 0.026377 BFGS: 146 17:17:03 -638.063383 0.019646 BFGS: 147 17:17:04 -638.066007 0.010295 BFGS: 148 17:17:04 -638.067114 0.006749 BFGS: 149 17:17:04 -638.067612 0.004377 BFGS: 150 17:17:05 -638.067987 0.003186 BFGS: 151 17:17:06 -638.068229 0.002450 BFGS: 152 17:17:06 -638.068298 0.001108 BFGS: 153 17:17:06 -638.068300 0.000572 BFGS: 154 17:17:07 -638.068300 0.000171 BFGS: 155 17:17:07 -638.068300 0.000148 BFGS: 156 17:17:07 -638.068300 0.000088 BFGS: 157 17:17:08 -638.068300 0.000052 BFGS: 158 17:17:08 -638.068300 0.000020 BFGS: 159 17:17:09 -638.068300 0.000010 BFGS: 160 17:17:09 -638.068300 0.000009 BFGS: 161 17:17:09 -638.068300 0.000006 BFGS: 162 17:17:10 -638.068300 0.000002 BFGS: 163 17:17:10 -638.068300 0.000001 BFGS: 164 17:17:11 -638.068300 0.000000 BFGS: 165 17:17:11 -638.068300 0.000000 BFGS: 166 17:17:11 -638.068300 0.000000 BFGS: 167 17:17:12 -638.068300 0.000000 BFGS: 168 17:17:12 -638.068300 0.000000 BFGS: 169 17:17:13 -638.068300 0.000000 BFGS: 170 17:17:13 -638.068300 0.000000 BFGS: 171 17:17:14 -638.068300 0.000000 BFGS: 172 17:17:14 -638.068300 0.000000 BFGS: 173 17:17:14 -638.068300 0.000000 BFGS: 174 17:17:15 -638.068300 0.000000 Minimization converged after 174 steps. Maximum force component: 6.871680149379839e-09 eV/Angstrom Maximum stress component: 1.0907025401919595e-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 4.99162425e-33] [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 0.00000000e+00] [6.81906162e-01 1.81906162e-01 2.50000000e-01] [8.18093838e-01 3.18093838e-01 7.50000000e-01] [3.18093838e-01 6.81906162e-01 0.00000000e+00] [1.81906162e-01 8.18093838e-01 5.00000000e-01] [8.18093838e-01 1.81906162e-01 5.00000000e-01] [6.81906162e-01 3.18093838e-01 3.95947337e-32] [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 2.03967375e-32 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 2.80545874e-32 3.39029944e-01] [1.47720386e-01 5.00000000e-01 8.39029944e-01] [1.47720386e-01 2.47519128e-32 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 4.42776153e-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 1.93986765e-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 0.00000000e+00 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, -3.2628399216655688e-37, -2.8989824118613363e-37], [-1.0817389771960747e-37, 10.613193675601057, 4.2755669031186246e-18], [-1.2485777156657855e-36, 6.095824468759619e-18, 21.066444458043783]]) forces = [[ 1.46556025e-09 -1.04654170e-30 -1.55798385e-30] [-1.46556025e-09 2.09308339e-30 -2.07731181e-30] [ 7.84906272e-31 1.46556025e-09 5.92743698e-28] [ 2.09308339e-30 -1.46556025e-09 -5.91445378e-28] [-1.46556025e-09 -6.27925018e-30 3.75019995e-47] [ 1.46556025e-09 -2.09308339e-30 4.15462361e-30] [-1.04654170e-30 -1.46556025e-09 -5.95600002e-28] [ 4.31698450e-30 1.46556025e-09 5.93392858e-28] [ 1.46556025e-09 2.09308339e-30 -2.07731181e-30] [-1.46556025e-09 2.61635424e-30 -1.20094589e-30] [ 1.04654170e-30 1.46556025e-09 5.91445378e-28] [-2.87798966e-30 -1.46556025e-09 -5.93457774e-28] [-1.46556025e-09 4.50560749e-47 4.00316202e-47] [ 1.46556025e-09 -5.23270848e-31 2.01239581e-30] [ 6.67170331e-30 -1.46556025e-09 -5.97287818e-28] [ 2.09308339e-30 1.46556025e-09 5.93522690e-28] [-2.92959896e-09 -2.92959896e-09 -1.18435511e-27] [ 2.92959896e-09 2.92959896e-09 1.18954839e-27] [ 2.92959896e-09 -2.92959896e-09 -1.17189124e-27] [-2.92959896e-09 2.92959896e-09 1.16773662e-27] [ 2.92959896e-09 -2.92959896e-09 -1.16773662e-27] [-2.92959896e-09 2.92959896e-09 1.15111812e-27] [-2.92959896e-09 -2.92959896e-09 -1.18020049e-27] [ 2.92959896e-09 2.92959896e-09 1.20512823e-27] [ 2.92959896e-09 2.92959896e-09 1.19681898e-27] [-2.92959896e-09 -2.92959896e-09 -1.15942737e-27] [-2.92959896e-09 2.92959896e-09 1.14280888e-27] [ 2.92959896e-09 -2.92959896e-09 -1.17292990e-27] [-2.92959896e-09 2.92959896e-09 1.13969291e-27] [ 2.92959896e-09 -2.92959896e-09 -1.15111812e-27] [ 2.92959896e-09 2.92959896e-09 1.19266436e-27] [-2.92959896e-09 -2.92959896e-09 -1.20097361e-27] [-4.18616679e-30 1.84983612e-09 -3.54049510e-09] [ 2.09308339e-30 -1.84983612e-09 -3.54049510e-09] [-1.84983612e-09 -1.02938973e-27 -3.54049510e-09] [ 1.84983612e-09 -1.02945514e-27 -3.54049510e-09] [-2.28694294e-46 1.84983612e-09 3.54049510e-09] [-1.90985761e-46 -1.84983612e-09 3.54049510e-09] [ 1.84983612e-09 1.02055953e-27 3.54049510e-09] [-1.84983612e-09 1.02814696e-27 3.54049510e-09] [ 1.84983612e-09 1.02814696e-27 3.54049510e-09] [-1.84983612e-09 1.02304507e-27 3.54049510e-09] [-1.84983612e-09 -1.01925136e-27 -3.54049510e-09] [ 1.84983612e-09 -1.02919350e-27 -3.54049510e-09] [-2.09308339e-30 1.84983612e-09 -3.54049510e-09] [ 2.09308339e-30 -1.84983612e-09 -3.54049510e-09] [-2.28694294e-46 1.84983612e-09 3.54049510e-09] [ 2.09308339e-30 -1.84983612e-09 3.54049510e-09] [-5.23270848e-30 5.45955017e-09 6.87168015e-09] [ 7.26038302e-30 -5.45955017e-09 6.87168015e-09] [-5.45955017e-09 1.99154142e-27 6.87168015e-09] [ 5.45955017e-09 1.99278419e-27 6.87168015e-09] [ 1.70063026e-30 5.45955017e-09 -6.87168015e-09] [-3.13962509e-30 -5.45955017e-09 -6.87168015e-09] [ 5.45955017e-09 -1.98421563e-27 -6.87168015e-09] [-5.45955017e-09 -1.99206469e-27 -6.87168015e-09] [ 5.45955017e-09 -1.99520432e-27 -6.87168015e-09] [-5.45955017e-09 -1.99363450e-27 -6.87168015e-09] [-5.45955017e-09 1.99350369e-27 6.87168015e-09] [ 5.45955017e-09 1.98735525e-27 6.87168015e-09] [-2.87798966e-30 5.45955017e-09 6.87168015e-09] [ 1.04654170e-30 -5.45955017e-09 6.87168015e-09] [-4.18616679e-30 5.45955017e-09 -6.87168015e-09] [-5.49434391e-30 -5.45955017e-09 -6.87168015e-09] [-2.00461130e-09 -2.49668626e-09 8.87484203e-10] [ 2.00461130e-09 2.49668626e-09 8.87484203e-10] [ 2.49668626e-09 -2.00461130e-09 8.87484203e-10] [-2.49668626e-09 2.00461130e-09 8.87484203e-10] [ 2.00461130e-09 -2.49668626e-09 -8.87484203e-10] [-2.00461130e-09 2.49668626e-09 -8.87484203e-10] [-2.49668626e-09 -2.00461130e-09 -8.87484203e-10] [ 2.49668626e-09 2.00461130e-09 -8.87484203e-10] [ 2.00461130e-09 2.49668626e-09 -8.87484203e-10] [-2.00461130e-09 -2.49668626e-09 -8.87484203e-10] [-2.49668626e-09 2.00461130e-09 -8.87484203e-10] [ 2.49668626e-09 -2.00461130e-09 -8.87484203e-10] [-2.00461130e-09 2.49668626e-09 8.87484203e-10] [ 2.00461130e-09 -2.49668626e-09 8.87484203e-10] [ 2.49668626e-09 2.00461130e-09 8.87484203e-10] [-2.49668626e-09 -2.00461130e-09 8.87484203e-10] [-2.00461130e-09 -2.49668626e-09 8.87484203e-10] [ 2.00461130e-09 2.49668626e-09 8.87484203e-10] [ 2.49668626e-09 -2.00461130e-09 8.87484203e-10] [-2.49668626e-09 2.00461130e-09 8.87484203e-10] [ 2.00461130e-09 -2.49668626e-09 -8.87484203e-10] [-2.00461130e-09 2.49668626e-09 -8.87484203e-10] [-2.49668626e-09 -2.00461130e-09 -8.87484203e-10] [ 2.49668626e-09 2.00461130e-09 -8.87484203e-10] [ 2.00461130e-09 2.49668626e-09 -8.87484203e-10] [-2.00461130e-09 -2.49668626e-09 -8.87484203e-10] [-2.49668626e-09 2.00461130e-09 -8.87484203e-10] [ 2.49668626e-09 -2.00461130e-09 -8.87484203e-10] [-2.00461130e-09 2.49668626e-09 8.87484203e-10] [ 2.00461130e-09 -2.49668626e-09 8.87484203e-10] [ 2.49668626e-09 2.00461130e-09 8.87484203e-10] [-2.49668626e-09 -2.00461130e-09 8.87484203e-10]] stress = [-4.72276708e-12 -4.72276708e-12 1.09070254e-10 4.77261210e-26 -2.57494437e-47 -1.13870228e-62] energy per atom = -6.646544795607297 =============================================== 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