element(s): ['O', 'Si'] AFLOW prototype label: A2B_oF96_70_c2ef_h Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['23.1196', '0.44497742', '0.24145746', '0.077396289', '0.46547469', '0.34283661', '0.5590892', '0.77528365', '0.089550361'] Parameter values for parameter set 1: ['20.9372', '0.72641518', '0.22804864', '0.329187', '0.78556907', '0.24887005', '0.30838116', '0.05888263', '0.36670251'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.04760371 0. 0. ] [0.65952531 0. 0. ] [0. 0.78216339 0. ] [0.1840892 0.40028365 0.21455036]] spacegroup = 70 cell = [[23.1196, 0, 0], [0, 10.2877, 0], [0, 0, 5.5824]] ========================================= Step Time Energy fmax BFGS: 0 16:12:46 -789.594090 3.503591 BFGS: 1 16:12:46 -790.819189 0.960862 BFGS: 2 16:12:47 -791.057009 0.924598 BFGS: 3 16:12:47 -791.105304 0.958516 BFGS: 4 16:12:48 -791.149898 0.993653 BFGS: 5 16:12:48 -791.194682 1.016575 BFGS: 6 16:12:48 -791.234781 1.023200 BFGS: 7 16:12:48 -791.274055 1.020411 BFGS: 8 16:12:49 -791.313529 1.012240 BFGS: 9 16:12:49 -791.353465 1.000622 BFGS: 10 16:12:50 -791.393869 0.986626 BFGS: 11 16:12:51 -791.434663 0.970901 BFGS: 12 16:12:52 -791.475739 0.953864 BFGS: 13 16:12:53 -791.516985 0.935800 BFGS: 14 16:12:53 -791.558291 0.916918 BFGS: 15 16:12:54 -791.599555 0.897749 BFGS: 16 16:12:55 -791.640685 0.878390 BFGS: 17 16:12:55 -791.681575 0.858603 BFGS: 18 16:12:56 -791.722146 0.838472 BFGS: 19 16:12:57 -791.762322 0.818111 BFGS: 20 16:12:58 -791.802041 0.797823 BFGS: 21 16:12:58 -791.841247 0.777385 BFGS: 22 16:12:59 -791.879893 0.756829 BFGS: 23 16:13:00 -791.917934 0.736187 BFGS: 24 16:13:01 -791.955332 0.715487 BFGS: 25 16:13:01 -791.992053 0.694754 BFGS: 26 16:13:02 -792.028068 0.674012 BFGS: 27 16:13:02 -792.063353 0.653278 BFGS: 28 16:13:03 -792.097888 0.632569 BFGS: 29 16:13:03 -792.131656 0.611899 BFGS: 30 16:13:03 -792.164644 0.591281 BFGS: 31 16:13:04 -792.196843 0.570724 BFGS: 32 16:13:04 -792.228244 0.550237 BFGS: 33 16:13:05 -792.258842 0.529874 BFGS: 34 16:13:06 -792.288634 0.509638 BFGS: 35 16:13:06 -792.317617 0.489494 BFGS: 36 16:13:07 -792.345792 0.469446 BFGS: 37 16:13:07 -792.373159 0.449497 BFGS: 38 16:13:08 -792.399720 0.429652 BFGS: 39 16:13:08 -792.425477 0.409912 BFGS: 40 16:13:09 -792.450434 0.390282 BFGS: 41 16:13:09 -792.474595 0.370762 BFGS: 42 16:13:10 -792.497964 0.351355 BFGS: 43 16:13:10 -792.520546 0.332063 BFGS: 44 16:13:11 -792.542345 0.312772 BFGS: 45 16:13:11 -792.563368 0.293455 BFGS: 46 16:13:12 -792.583626 0.274170 BFGS: 47 16:13:12 -792.603116 0.266634 BFGS: 48 16:13:12 -792.621843 0.268605 BFGS: 49 16:13:12 -792.639813 0.270509 BFGS: 50 16:13:13 -792.657034 0.272343 BFGS: 51 16:13:13 -792.673511 0.274105 BFGS: 52 16:13:14 -792.689255 0.275790 BFGS: 53 16:13:15 -792.704272 0.277396 BFGS: 54 16:13:15 -792.718574 0.278919 BFGS: 55 16:13:16 -792.732169 0.280353 BFGS: 56 16:13:16 -792.745074 0.281683 BFGS: 57 16:13:17 -792.757305 0.282920 BFGS: 58 16:13:17 -792.768871 0.284061 BFGS: 59 16:13:18 -792.779788 0.285099 BFGS: 60 16:13:18 -792.790071 0.286027 BFGS: 61 16:13:19 -792.799738 0.286839 BFGS: 62 16:13:19 -792.808807 0.287524 BFGS: 63 16:13:20 -792.817300 0.288073 BFGS: 64 16:13:20 -792.825243 0.288475 BFGS: 65 16:13:20 -792.832663 0.288715 BFGS: 66 16:13:20 -792.839594 0.288776 BFGS: 67 16:13:20 -792.846073 0.288640 BFGS: 68 16:13:20 -792.852148 0.288282 BFGS: 69 16:13:20 -792.857872 0.287673 BFGS: 70 16:13:20 -792.863314 0.286776 BFGS: 71 16:13:20 -792.868554 0.285550 BFGS: 72 16:13:21 -792.873687 0.283940 BFGS: 73 16:13:21 -792.878831 0.281871 BFGS: 74 16:13:22 -792.884127 0.279250 BFGS: 75 16:13:22 -792.889752 0.275960 BFGS: 76 16:13:22 -792.895885 0.272057 BFGS: 77 16:13:23 -792.902762 0.267300 BFGS: 78 16:13:24 -792.910436 0.261811 BFGS: 79 16:13:24 -792.918485 0.260305 BFGS: 80 16:13:24 -792.927006 0.266576 BFGS: 81 16:13:25 -792.936078 0.270819 BFGS: 82 16:13:26 -792.945743 0.273043 BFGS: 83 16:13:26 -792.956019 0.273313 BFGS: 84 16:13:26 -792.966898 0.271645 BFGS: 85 16:13:27 -792.978356 0.268036 BFGS: 86 16:13:27 -792.990352 0.262456 BFGS: 87 16:13:27 -793.002826 0.254855 BFGS: 88 16:13:27 -793.015701 0.245148 BFGS: 89 16:13:27 -793.028875 0.233218 BFGS: 90 16:13:27 -793.042221 0.218902 BFGS: 91 16:13:27 -793.055572 0.201844 BFGS: 92 16:13:27 -793.068738 0.181943 BFGS: 93 16:13:27 -793.081354 0.158861 BFGS: 94 16:13:28 -793.092643 0.133065 BFGS: 95 16:13:28 -793.101021 0.108475 BFGS: 96 16:13:28 -793.107137 0.084948 BFGS: 97 16:13:29 -793.111469 0.076101 BFGS: 98 16:13:30 -793.114362 0.084245 BFGS: 99 16:13:30 -793.116119 0.090156 BFGS: 100 16:13:30 -793.117049 0.093119 BFGS: 101 16:13:30 -793.117487 0.091533 BFGS: 102 16:13:31 -793.118158 0.084960 BFGS: 103 16:13:31 -793.118840 0.075585 BFGS: 104 16:13:31 -793.119643 0.065475 BFGS: 105 16:13:31 -793.121009 0.070383 BFGS: 106 16:13:31 -793.123498 0.076507 BFGS: 107 16:13:31 -793.126856 0.080477 BFGS: 108 16:13:31 -793.130999 0.082799 BFGS: 109 16:13:32 -793.135748 0.083983 BFGS: 110 16:13:32 -793.140732 0.084307 BFGS: 111 16:13:32 -793.145555 0.084045 BFGS: 112 16:13:32 -793.150273 0.083402 BFGS: 113 16:13:32 -793.154908 0.082495 BFGS: 114 16:13:32 -793.159459 0.080850 BFGS: 115 16:13:32 -793.163923 0.078846 BFGS: 116 16:13:32 -793.168288 0.076718 BFGS: 117 16:13:32 -793.172546 0.074497 BFGS: 118 16:13:32 -793.176674 0.071030 BFGS: 119 16:13:32 -793.180642 0.066685 BFGS: 120 16:13:33 -793.184441 0.062343 BFGS: 121 16:13:33 -793.188038 0.058009 BFGS: 122 16:13:33 -793.191413 0.053677 BFGS: 123 16:13:33 -793.194558 0.049343 BFGS: 124 16:13:33 -793.197464 0.045009 BFGS: 125 16:13:33 -793.200130 0.040783 BFGS: 126 16:13:33 -793.202554 0.036740 BFGS: 127 16:13:33 -793.204734 0.032683 BFGS: 128 16:13:33 -793.206672 0.028678 BFGS: 129 16:13:34 -793.208370 0.024732 BFGS: 130 16:13:34 -793.209826 0.020770 BFGS: 131 16:13:34 -793.211041 0.016803 BFGS: 132 16:13:34 -793.212014 0.012835 BFGS: 133 16:13:34 -793.212740 0.008874 BFGS: 134 16:13:34 -793.213218 0.005071 BFGS: 135 16:13:34 -793.213441 0.001781 BFGS: 136 16:13:34 -793.213458 0.000904 BFGS: 137 16:13:35 -793.213459 0.000715 BFGS: 138 16:13:35 -793.213461 0.000137 BFGS: 139 16:13:36 -793.213461 0.000112 BFGS: 140 16:13:36 -793.213461 0.000069 BFGS: 141 16:13:36 -793.213461 0.000035 BFGS: 142 16:13:36 -793.213461 0.000014 BFGS: 143 16:13:36 -793.213461 0.000011 BFGS: 144 16:13:37 -793.213461 0.000006 BFGS: 145 16:13:37 -793.213461 0.000002 BFGS: 146 16:13:38 -793.213461 0.000000 BFGS: 147 16:13:38 -793.213461 0.000000 BFGS: 148 16:13:39 -793.213461 0.000000 BFGS: 149 16:13:39 -793.213461 0.000000 BFGS: 150 16:13:39 -793.213461 0.000000 BFGS: 151 16:13:40 -793.213461 0.000000 Minimization converged after 151 steps. Maximum force component: 6.538118012341543e-09 eV/Angstrom Maximum stress component: 2.1710988047467534e-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 = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [4.86350349e-02 5.95997953e-33 0.00000000e+00] [9.51364965e-01 0.00000000e+00 7.95516641e-17] [2.01364965e-01 2.50000000e-01 2.50000000e-01] [2.98635035e-01 2.50000000e-01 2.50000000e-01] [4.86350349e-02 5.00000000e-01 5.00000000e-01] [9.51364965e-01 5.00000000e-01 5.00000000e-01] [2.01364965e-01 7.50000000e-01 7.50000000e-01] [2.98635035e-01 7.50000000e-01 7.50000000e-01] [5.48635035e-01 0.00000000e+00 5.00000000e-01] [4.51364965e-01 2.90711460e-32 5.00000000e-01] [7.01364965e-01 2.50000000e-01 7.50000000e-01] [7.98635035e-01 2.50000000e-01 7.50000000e-01] [5.48635035e-01 5.00000000e-01 8.85614431e-33] [4.51364965e-01 5.00000000e-01 7.95516641e-17] [7.01364965e-01 7.50000000e-01 2.50000000e-01] [7.98635035e-01 7.50000000e-01 2.50000000e-01] [6.62406379e-01 7.61524119e-33 7.95516641e-17] [3.37593621e-01 0.00000000e+00 5.49488360e-33] [5.87593621e-01 2.50000000e-01 2.50000000e-01] [9.12406379e-01 2.50000000e-01 2.50000000e-01] [6.62406379e-01 5.00000000e-01 5.00000000e-01] [3.37593621e-01 5.00000000e-01 5.00000000e-01] [5.87593621e-01 7.50000000e-01 7.50000000e-01] [9.12406379e-01 7.50000000e-01 7.50000000e-01] [1.62406379e-01 0.00000000e+00 5.00000000e-01] [8.37593621e-01 0.00000000e+00 5.00000000e-01] [8.75936213e-02 2.50000000e-01 7.50000000e-01] [4.12406379e-01 2.50000000e-01 7.50000000e-01] [1.62406379e-01 5.00000000e-01 7.95516641e-17] [8.37593621e-01 5.00000000e-01 1.21874365e-32] [8.75936213e-02 7.50000000e-01 2.50000000e-01] [4.12406379e-01 7.50000000e-01 2.50000000e-01] [1.00000000e+00 7.75687696e-01 1.24078856e-33] [1.00000000e+00 2.24312304e-01 7.95516641e-17] [2.50000000e-01 4.74312304e-01 2.50000000e-01] [2.50000000e-01 2.56876956e-02 2.50000000e-01] [1.00000000e+00 2.75687696e-01 5.00000000e-01] [1.00000000e+00 7.24312304e-01 5.00000000e-01] [2.50000000e-01 9.74312304e-01 7.50000000e-01] [2.50000000e-01 5.25687696e-01 7.50000000e-01] [5.00000000e-01 7.75687696e-01 5.00000000e-01] [5.00000000e-01 2.24312304e-01 5.00000000e-01] [7.50000000e-01 4.74312304e-01 7.50000000e-01] [7.50000000e-01 2.56876956e-02 7.50000000e-01] [5.00000000e-01 2.75687696e-01 1.62162627e-32] [5.00000000e-01 7.24312304e-01 7.95516641e-17] [7.50000000e-01 9.74312304e-01 2.50000000e-01] [7.50000000e-01 5.25687696e-01 2.50000000e-01] [1.84311330e-01 4.05700003e-01 2.21589123e-01] [8.15688670e-01 5.94299997e-01 2.21589123e-01] [8.15688670e-01 4.05700003e-01 7.78410877e-01] [1.84311330e-01 5.94299997e-01 7.78410877e-01] [6.56886696e-02 8.44299997e-01 2.84108771e-02] [4.34311330e-01 6.55700003e-01 2.84108771e-02] [4.34311330e-01 8.44299997e-01 4.71589123e-01] [6.56886696e-02 6.55700003e-01 4.71589123e-01] [1.84311330e-01 9.05700003e-01 7.21589123e-01] [8.15688670e-01 9.42999965e-02 7.21589123e-01] [8.15688670e-01 9.05700003e-01 2.78410877e-01] [1.84311330e-01 9.42999965e-02 2.78410877e-01] [6.56886696e-02 3.44299997e-01 5.28410877e-01] [4.34311330e-01 1.55700003e-01 5.28410877e-01] [4.34311330e-01 3.44299997e-01 9.71589123e-01] [6.56886696e-02 1.55700003e-01 9.71589123e-01] [6.84311330e-01 4.05700003e-01 7.21589123e-01] [3.15688670e-01 5.94299997e-01 7.21589123e-01] [3.15688670e-01 4.05700003e-01 2.78410877e-01] [6.84311330e-01 5.94299997e-01 2.78410877e-01] [5.65688670e-01 8.44299997e-01 5.28410877e-01] [9.34311330e-01 6.55700003e-01 5.28410877e-01] [9.34311330e-01 8.44299997e-01 9.71589123e-01] [5.65688670e-01 6.55700003e-01 9.71589123e-01] [6.84311330e-01 9.05700003e-01 2.21589123e-01] [3.15688670e-01 9.42999965e-02 2.21589123e-01] [3.15688670e-01 9.05700003e-01 7.78410877e-01] [6.84311330e-01 9.42999965e-02 7.78410877e-01] [5.65688670e-01 3.44299997e-01 2.84108771e-02] [9.34311330e-01 1.55700003e-01 2.84108771e-02] [9.34311330e-01 3.44299997e-01 4.71589123e-01] [5.65688670e-01 1.55700003e-01 4.71589123e-01]] cellpar = Cell([23.954241150477273, 9.904201882208582, 5.560616577717148]) forces = [[ 0.00000000e+00 -9.76629708e-30 0.00000000e+00] [-4.72414109e-30 -2.92988912e-30 1.09663826e-30] [-4.72414109e-30 6.83640795e-30 5.48319128e-31] [ 0.00000000e+00 1.95325942e-30 0.00000000e+00] [ 3.54310582e-30 0.00000000e+00 1.64495739e-30] [ 6.83708701e-30 3.17404655e-30 -1.37079782e-30] [ 0.00000000e+00 3.90651883e-30 1.09663826e-30] [-9.44828218e-30 -1.95325942e-30 -1.09663826e-30] [ 1.18103527e-30 0.00000000e+00 1.37079782e-30] [-8.26724691e-30 -2.92988912e-30 8.22478693e-31] [ 3.24784700e-30 2.62469234e-30 1.37079782e-30] [ 2.95258818e-31 9.76629708e-31 -2.81013553e-30] [-3.24784700e-30 -1.95325942e-30 1.64495739e-30] [ 2.95258818e-31 9.76629708e-31 5.48319128e-31] [ 0.00000000e+00 3.90651883e-30 1.37079782e-30] [ 2.06681173e-30 -4.88314854e-30 -2.46743608e-30] [ 2.09497736e-09 0.00000000e+00 -5.48319128e-31] [-2.09497736e-09 5.85977825e-30 -9.59558475e-31] [-2.09497736e-09 4.88314854e-30 0.00000000e+00] [ 2.09497736e-09 1.95325942e-30 -1.09663826e-30] [ 2.09497736e-09 -2.92988912e-30 0.00000000e+00] [-2.09497736e-09 -5.85977825e-30 5.48319128e-31] [-2.09497736e-09 7.81303766e-30 5.48319128e-31] [ 2.09497736e-09 -3.90651883e-30 -8.56748638e-32] [ 2.09497736e-09 1.95325942e-30 -1.37079782e-31] [-2.09497736e-09 1.95325942e-30 -1.37079782e-31] [-2.09497736e-09 0.00000000e+00 5.48319128e-31] [ 2.09497736e-09 1.95325942e-30 1.09663826e-30] [ 2.09497736e-09 1.95325942e-30 0.00000000e+00] [-2.09497736e-09 5.85977825e-30 -5.48319128e-31] [-2.09497736e-09 -1.95325942e-30 1.37079782e-31] [ 2.09497736e-09 1.95325942e-30 1.37079782e-31] [-4.21476320e-10 1.95325942e-30 1.64495739e-30] [ 4.21476320e-10 -3.41820398e-30 9.59558475e-31] [ 4.21476320e-10 1.95325942e-30 -2.19327651e-30] [-4.21476320e-10 -1.03766906e-30 5.48319128e-31] [-4.21476320e-10 -1.95325942e-30 2.19327651e-30] [ 4.21476320e-10 0.00000000e+00 -5.48319128e-31] [ 4.21476320e-10 5.85977825e-30 2.74159564e-30] [-4.21476320e-10 3.41820398e-30 -9.59558475e-31] [-4.21476320e-10 3.17404655e-30 -2.19327651e-30] [ 4.21476320e-10 2.92988912e-30 1.09663826e-30] [ 4.21476320e-10 2.44157427e-30 -9.59558475e-31] [-4.21476320e-10 2.92988912e-30 -1.64495739e-30] [-4.21476320e-10 -2.92988912e-30 1.09663826e-30] [ 4.21476320e-10 -2.92988912e-30 -5.48319128e-31] [ 4.21476320e-10 9.15590351e-31 1.09663826e-30] [-4.21476320e-10 9.76629708e-31 -1.09663826e-30] [ 5.90517636e-31 -2.90316718e-09 5.48319128e-31] [-5.90517636e-31 2.90316718e-09 1.64495739e-30] [-5.90517636e-31 2.90316718e-09 -1.09663826e-30] [ 5.90517636e-31 -2.90316718e-09 0.00000000e+00] [-2.95258818e-31 -2.90316718e-09 0.00000000e+00] [-2.95258818e-31 2.90316718e-09 -1.09663826e-30] [-1.47629409e-30 2.90316718e-09 -1.09663826e-30] [ 5.90517636e-31 -2.90316718e-09 0.00000000e+00] [ 2.95258818e-31 -2.90316718e-09 8.22478693e-31] [ 1.47629409e-31 2.90316718e-09 -8.22478693e-31] [-5.90517636e-31 2.90316718e-09 -6.85398910e-31] [ 8.85776454e-31 -2.90316718e-09 0.00000000e+00] [ 2.95258818e-31 -2.90316718e-09 5.48319128e-31] [ 1.47629409e-31 2.90316718e-09 -2.46743608e-30] [ 8.85776454e-31 2.90316718e-09 -5.48319128e-31] [ 5.90517636e-31 -2.90316718e-09 6.85398910e-31] [-4.59119853e-09 -1.56996078e-09 6.53811801e-09] [ 4.59119853e-09 1.56996078e-09 6.53811801e-09] [ 4.59119853e-09 -1.56996078e-09 -6.53811801e-09] [-4.59119853e-09 1.56996078e-09 -6.53811801e-09] [ 4.59119853e-09 1.56996078e-09 -6.53811801e-09] [-4.59119853e-09 -1.56996078e-09 -6.53811801e-09] [-4.59119853e-09 1.56996078e-09 6.53811801e-09] [ 4.59119853e-09 -1.56996078e-09 6.53811801e-09] [-4.59119853e-09 -1.56996078e-09 6.53811801e-09] [ 4.59119853e-09 1.56996078e-09 6.53811801e-09] [ 4.59119853e-09 -1.56996078e-09 -6.53811801e-09] [-4.59119853e-09 1.56996078e-09 -6.53811801e-09] [ 4.59119853e-09 1.56996078e-09 -6.53811801e-09] [-4.59119853e-09 -1.56996078e-09 -6.53811801e-09] [-4.59119853e-09 1.56996078e-09 6.53811801e-09] [ 4.59119853e-09 -1.56996078e-09 6.53811801e-09] [-4.59119853e-09 -1.56996078e-09 6.53811801e-09] [ 4.59119853e-09 1.56996078e-09 6.53811801e-09] [ 4.59119853e-09 -1.56996078e-09 -6.53811801e-09] [-4.59119853e-09 1.56996078e-09 -6.53811801e-09] [ 4.59119853e-09 1.56996078e-09 -6.53811801e-09] [-4.59119853e-09 -1.56996078e-09 -6.53811801e-09] [-4.59119853e-09 1.56996078e-09 6.53811801e-09] [ 4.59119853e-09 -1.56996078e-09 6.53811801e-09] [-4.59119853e-09 -1.56996078e-09 6.53811801e-09] [ 4.59119853e-09 1.56996078e-09 6.53811801e-09] [ 4.59119853e-09 -1.56996078e-09 -6.53811801e-09] [-4.59119853e-09 1.56996078e-09 -6.53811801e-09] [ 4.59119853e-09 1.56996078e-09 -6.53811801e-09] [-4.59119853e-09 -1.56996078e-09 -6.53811801e-09] [-4.59119853e-09 1.56996078e-09 6.53811801e-09] [ 4.59119853e-09 -1.56996078e-09 6.53811801e-09]] stress = [-2.17109880e-10 -1.06363712e-10 -4.29241697e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -8.262640215001161 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.795813 0. 0. ] [0.33943093 0. 0. ] [0. 0.87612995 0. ] [0.43338116 0.18388263 0.49170251]] spacegroup = 70 cell = [[20.9372, 0, 0], [0, 15.2091, 0], [0, 0, 4.7747]] ========================================= Step Time Energy fmax BFGS: 0 16:14:33 -839.015844 1.493214 BFGS: 1 16:14:33 -839.651420 0.759818 BFGS: 2 16:14:34 -840.097947 0.604436 BFGS: 3 16:14:34 -840.231595 0.348059 BFGS: 4 16:14:35 -840.297066 0.321991 BFGS: 5 16:14:35 -840.306370 0.320788 BFGS: 6 16:14:36 -840.312719 0.306593 BFGS: 7 16:14:36 -840.317403 0.294421 BFGS: 8 16:14:37 -840.324590 0.280967 BFGS: 9 16:14:37 -840.333608 0.272188 BFGS: 10 16:14:37 -840.343473 0.269568 BFGS: 11 16:14:37 -840.353447 0.269256 BFGS: 12 16:14:37 -840.363749 0.268185 BFGS: 13 16:14:37 -840.374419 0.265789 BFGS: 14 16:14:37 -840.385423 0.262094 BFGS: 15 16:14:37 -840.396713 0.257336 BFGS: 16 16:14:37 -840.408226 0.251760 BFGS: 17 16:14:37 -840.419891 0.245370 BFGS: 18 16:14:37 -840.431655 0.238440 BFGS: 19 16:14:38 -840.443440 0.231071 BFGS: 20 16:14:38 -840.455176 0.223332 BFGS: 21 16:14:38 -840.466797 0.215276 BFGS: 22 16:14:38 -840.478244 0.206946 BFGS: 23 16:14:38 -840.489459 0.198379 BFGS: 24 16:14:38 -840.500392 0.189608 BFGS: 25 16:14:38 -840.510996 0.180658 BFGS: 26 16:14:38 -840.521231 0.171550 BFGS: 27 16:14:39 -840.531059 0.162306 BFGS: 28 16:14:39 -840.540448 0.152944 BFGS: 29 16:14:39 -840.549368 0.143477 BFGS: 30 16:14:39 -840.557796 0.133920 BFGS: 31 16:14:39 -840.565711 0.124282 BFGS: 32 16:14:39 -840.573103 0.115028 BFGS: 33 16:14:39 -840.579936 0.105751 BFGS: 34 16:14:39 -840.586216 0.096423 BFGS: 35 16:14:40 -840.591946 0.087055 BFGS: 36 16:14:40 -840.597124 0.077654 BFGS: 37 16:14:40 -840.601748 0.068223 BFGS: 38 16:14:40 -840.605817 0.059608 BFGS: 39 16:14:40 -840.609331 0.064522 BFGS: 40 16:14:40 -840.612293 0.069456 BFGS: 41 16:14:40 -840.614705 0.074479 BFGS: 42 16:14:40 -840.616578 0.079521 BFGS: 43 16:14:40 -840.617932 0.084531 BFGS: 44 16:14:40 -840.618805 0.089459 BFGS: 45 16:14:40 -840.619308 0.094179 BFGS: 46 16:14:40 -840.619647 0.095773 BFGS: 47 16:14:41 -840.621106 0.099111 BFGS: 48 16:14:41 -840.623396 0.101066 BFGS: 49 16:14:41 -840.626725 0.100867 BFGS: 50 16:14:41 -840.630337 0.098393 BFGS: 51 16:14:41 -840.634158 0.093841 BFGS: 52 16:14:41 -840.638006 0.087389 BFGS: 53 16:14:41 -840.641669 0.079592 BFGS: 54 16:14:41 -840.644864 0.070477 BFGS: 55 16:14:41 -840.647324 0.059949 BFGS: 56 16:14:41 -840.648767 0.062837 BFGS: 57 16:14:41 -840.649072 0.067551 BFGS: 58 16:14:41 -840.649287 0.067493 BFGS: 59 16:14:41 -840.649715 0.063458 BFGS: 60 16:14:42 -840.650199 0.057229 BFGS: 61 16:14:42 -840.651091 0.047517 BFGS: 62 16:14:42 -840.652671 0.048570 BFGS: 63 16:14:42 -840.654474 0.055860 BFGS: 64 16:14:42 -840.656315 0.059591 BFGS: 65 16:14:42 -840.658273 0.061838 BFGS: 66 16:14:42 -840.660348 0.063314 BFGS: 67 16:14:42 -840.662525 0.064320 BFGS: 68 16:14:42 -840.664797 0.064928 BFGS: 69 16:14:42 -840.667153 0.065223 BFGS: 70 16:14:42 -840.669576 0.065294 BFGS: 71 16:14:42 -840.672053 0.065186 BFGS: 72 16:14:42 -840.674571 0.064926 BFGS: 73 16:14:42 -840.677122 0.064535 BFGS: 74 16:14:43 -840.679696 0.064028 BFGS: 75 16:14:43 -840.682285 0.063417 BFGS: 76 16:14:43 -840.684877 0.062714 BFGS: 77 16:14:43 -840.687483 0.061786 BFGS: 78 16:14:43 -840.690098 0.060656 BFGS: 79 16:14:43 -840.692703 0.059410 BFGS: 80 16:14:43 -840.695286 0.058074 BFGS: 81 16:14:43 -840.697838 0.056662 BFGS: 82 16:14:43 -840.700352 0.055175 BFGS: 83 16:14:43 -840.702826 0.053559 BFGS: 84 16:14:43 -840.705241 0.052125 BFGS: 85 16:14:43 -840.707604 0.050718 BFGS: 86 16:14:43 -840.709915 0.049294 BFGS: 87 16:14:44 -840.712170 0.047838 BFGS: 88 16:14:44 -840.714367 0.046350 BFGS: 89 16:14:44 -840.716500 0.044830 BFGS: 90 16:14:44 -840.718577 0.043173 BFGS: 91 16:14:44 -840.720595 0.041392 BFGS: 92 16:14:44 -840.722539 0.039539 BFGS: 93 16:14:44 -840.724415 0.037542 BFGS: 94 16:14:44 -840.726209 0.035457 BFGS: 95 16:14:44 -840.727910 0.033307 BFGS: 96 16:14:44 -840.729515 0.031100 BFGS: 97 16:14:44 -840.731016 0.028840 BFGS: 98 16:14:44 -840.732409 0.026529 BFGS: 99 16:14:44 -840.733690 0.024177 BFGS: 100 16:14:44 -840.734859 0.021801 BFGS: 101 16:14:45 -840.735910 0.019384 BFGS: 102 16:14:45 -840.736840 0.016916 BFGS: 103 16:14:45 -840.737643 0.014391 BFGS: 104 16:14:45 -840.738316 0.011803 BFGS: 105 16:14:45 -840.738853 0.009146 BFGS: 106 16:14:45 -840.739249 0.006403 BFGS: 107 16:14:45 -840.739498 0.003553 BFGS: 108 16:14:45 -840.739592 0.000840 BFGS: 109 16:14:45 -840.739593 0.000601 BFGS: 110 16:14:45 -840.739595 0.000212 BFGS: 111 16:14:45 -840.739595 0.000163 BFGS: 112 16:14:45 -840.739595 0.000061 BFGS: 113 16:14:45 -840.739595 0.000013 BFGS: 114 16:14:45 -840.739595 0.000004 BFGS: 115 16:14:45 -840.739595 0.000001 BFGS: 116 16:14:46 -840.739595 0.000000 BFGS: 117 16:14:46 -840.739595 0.000000 BFGS: 118 16:14:46 -840.739595 0.000000 BFGS: 119 16:14:46 -840.739595 0.000000 Minimization converged after 119 steps. Maximum force component: 3.4842134464044276e-09 eV/Angstrom Maximum stress component: 7.866899356473006e-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 = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [7.98210923e-01 8.23779485e-34 0.00000000e+00] [2.01789077e-01 2.35501236e-32 0.00000000e+00] [4.51789077e-01 2.50000000e-01 2.50000000e-01] [4.82109228e-02 2.50000000e-01 2.50000000e-01] [7.98210923e-01 5.00000000e-01 5.00000000e-01] [2.01789077e-01 5.00000000e-01 5.00000000e-01] [4.51789077e-01 7.50000000e-01 7.50000000e-01] [4.82109228e-02 7.50000000e-01 7.50000000e-01] [2.98210923e-01 0.00000000e+00 5.00000000e-01] [7.01789077e-01 0.00000000e+00 5.00000000e-01] [9.51789077e-01 2.50000000e-01 7.50000000e-01] [5.48210923e-01 2.50000000e-01 7.50000000e-01] [2.98210923e-01 5.00000000e-01 0.00000000e+00] [7.01789077e-01 5.00000000e-01 0.00000000e+00] [9.51789077e-01 7.50000000e-01 2.50000000e-01] [5.48210923e-01 7.50000000e-01 2.50000000e-01] [3.35499126e-01 2.75466045e-32 0.00000000e+00] [6.64500874e-01 0.00000000e+00 0.00000000e+00] [9.14500874e-01 2.50000000e-01 2.50000000e-01] [5.85499126e-01 2.50000000e-01 2.50000000e-01] [3.35499126e-01 5.00000000e-01 5.00000000e-01] [6.64500874e-01 5.00000000e-01 5.00000000e-01] [9.14500874e-01 7.50000000e-01 7.50000000e-01] [5.85499126e-01 7.50000000e-01 7.50000000e-01] [8.35499126e-01 2.52354571e-32 5.00000000e-01] [1.64500874e-01 3.98723877e-32 5.00000000e-01] [4.14500874e-01 2.50000000e-01 7.50000000e-01] [8.54991264e-02 2.50000000e-01 7.50000000e-01] [8.35499126e-01 5.00000000e-01 0.00000000e+00] [1.64500874e-01 5.00000000e-01 0.00000000e+00] [4.14500874e-01 7.50000000e-01 2.50000000e-01] [8.54991264e-02 7.50000000e-01 2.50000000e-01] [1.00000000e+00 8.75277255e-01 0.00000000e+00] [1.00000000e+00 1.24722745e-01 0.00000000e+00] [2.50000000e-01 3.74722745e-01 2.50000000e-01] [2.50000000e-01 1.25277255e-01 2.50000000e-01] [1.00000000e+00 3.75277255e-01 5.00000000e-01] [1.00000000e+00 6.24722745e-01 5.00000000e-01] [2.50000000e-01 8.74722745e-01 7.50000000e-01] [2.50000000e-01 6.25277255e-01 7.50000000e-01] [5.00000000e-01 8.75277255e-01 5.00000000e-01] [5.00000000e-01 1.24722745e-01 5.00000000e-01] [7.50000000e-01 3.74722745e-01 7.50000000e-01] [7.50000000e-01 1.25277255e-01 7.50000000e-01] [5.00000000e-01 3.75277255e-01 1.49580337e-32] [5.00000000e-01 6.24722745e-01 0.00000000e+00] [7.50000000e-01 8.74722745e-01 2.50000000e-01] [7.50000000e-01 6.25277255e-01 2.50000000e-01] [4.33614389e-01 1.82506269e-01 4.91424790e-01] [5.66385611e-01 8.17493731e-01 4.91424790e-01] [5.66385611e-01 1.82506269e-01 5.08575210e-01] [4.33614389e-01 8.17493731e-01 5.08575210e-01] [8.16385611e-01 6.74937315e-02 7.58575210e-01] [6.83614389e-01 4.32506269e-01 7.58575210e-01] [6.83614389e-01 6.74937315e-02 7.41424790e-01] [8.16385611e-01 4.32506269e-01 7.41424790e-01] [4.33614389e-01 6.82506269e-01 9.91424790e-01] [5.66385611e-01 3.17493731e-01 9.91424790e-01] [5.66385611e-01 6.82506269e-01 8.57521019e-03] [4.33614389e-01 3.17493731e-01 8.57521019e-03] [8.16385611e-01 5.67493731e-01 2.58575210e-01] [6.83614389e-01 9.32506269e-01 2.58575210e-01] [6.83614389e-01 5.67493731e-01 2.41424790e-01] [8.16385611e-01 9.32506269e-01 2.41424790e-01] [9.33614389e-01 1.82506269e-01 9.91424790e-01] [6.63856109e-02 8.17493731e-01 9.91424790e-01] [6.63856109e-02 1.82506269e-01 8.57521019e-03] [9.33614389e-01 8.17493731e-01 8.57521019e-03] [3.16385611e-01 6.74937315e-02 2.58575210e-01] [1.83614389e-01 4.32506269e-01 2.58575210e-01] [1.83614389e-01 6.74937315e-02 2.41424790e-01] [3.16385611e-01 4.32506269e-01 2.41424790e-01] [9.33614389e-01 6.82506269e-01 4.91424790e-01] [6.63856109e-02 3.17493731e-01 4.91424790e-01] [6.63856109e-02 6.82506269e-01 5.08575210e-01] [9.33614389e-01 3.17493731e-01 5.08575210e-01] [3.16385611e-01 5.67493731e-01 7.58575210e-01] [1.83614389e-01 9.32506269e-01 7.58575210e-01] [1.83614389e-01 5.67493731e-01 7.41424790e-01] [3.16385611e-01 9.32506269e-01 7.41424790e-01]] cellpar = Cell([21.186647582771922, 14.695641321465578, 4.868436742756793]) forces = [[ 0.00000000e+00 -2.89820423e-30 -4.80064927e-31] [ 3.13374712e-30 1.44910211e-30 1.12515217e-30] [ 2.08916475e-30 -1.44910211e-30 0.00000000e+00] [-4.17832950e-30 8.69461269e-30 1.50020290e-30] [ 1.04458237e-30 5.07185740e-30 1.44019478e-30] [-3.65603831e-30 2.71706646e-31 -2.40032463e-31] [-6.26749425e-30 -2.89820423e-30 1.20016232e-30] [-1.14904061e-29 2.89820423e-30 2.40032463e-31] [ 0.00000000e+00 -1.44910211e-30 1.44019478e-30] [-8.35665900e-30 -5.79640846e-30 1.92025971e-30] [ 1.56687356e-30 -2.71706646e-30 1.68022724e-30] [ 1.04458237e-29 -4.34730634e-30 -2.40032463e-30] [ 1.04458237e-30 3.26047976e-30 0.00000000e+00] [ 3.13374712e-30 -2.89820423e-30 2.40032463e-31] [ 1.04458237e-30 -1.81137764e-30 0.00000000e+00] [ 4.17832950e-30 2.89820423e-30 1.92025971e-30] [-1.04970132e-09 0.00000000e+00 1.92025971e-30] [ 1.04970132e-09 2.89820423e-30 -5.76077912e-30] [ 1.04970132e-09 2.89820423e-30 1.92025971e-30] [-1.04970132e-09 -2.89820423e-30 -3.84051942e-30] [-1.04970132e-09 0.00000000e+00 1.92025971e-30] [ 1.04970132e-09 8.69461269e-30 0.00000000e+00] [ 1.04970132e-09 -2.89820423e-30 -1.92025971e-30] [-1.04970132e-09 -2.89820423e-30 -1.92025971e-30] [-1.04970132e-09 -5.79640846e-30 1.92025971e-30] [ 1.04970132e-09 1.44910211e-30 0.00000000e+00] [ 1.04970132e-09 4.34730634e-30 3.84051942e-30] [-1.04970132e-09 2.89820423e-30 3.84051942e-30] [-1.04970132e-09 2.89820423e-30 0.00000000e+00] [ 1.04970132e-09 2.89820423e-30 -1.92025971e-30] [ 1.04970132e-09 -2.89820423e-30 0.00000000e+00] [-1.04970132e-09 -1.44910211e-30 5.76077912e-30] [ 8.20951327e-10 1.44910211e-30 -4.80064927e-31] [-8.20951327e-10 3.62275529e-30 0.00000000e+00] [-8.20951327e-10 0.00000000e+00 0.00000000e+00] [ 8.20951327e-10 1.44910211e-30 4.80064927e-31] [ 8.20951327e-10 -2.89820423e-30 0.00000000e+00] [-8.20951327e-10 -1.44910211e-30 -1.44019478e-30] [-8.20951327e-10 0.00000000e+00 4.80064927e-31] [ 8.20951327e-10 -4.70958187e-30 1.92025971e-30] [ 8.20951327e-10 2.89820423e-30 4.80064927e-31] [-8.20951327e-10 2.89820423e-30 0.00000000e+00] [-8.20951327e-10 1.44910211e-30 0.00000000e+00] [ 8.20951327e-10 1.44910211e-30 9.60129854e-31] [ 8.20951327e-10 -1.44910211e-30 0.00000000e+00] [-8.20951327e-10 -4.34730634e-30 -2.88038956e-30] [-8.20951327e-10 -2.89820423e-30 3.36045449e-30] [ 8.20951327e-10 -2.89820423e-30 0.00000000e+00] [ 5.22291187e-31 -3.48421345e-09 -9.60129854e-31] [-5.22291187e-31 3.48421345e-09 0.00000000e+00] [ 2.61145594e-31 3.48421345e-09 -7.20097390e-31] [ 4.57004789e-31 -3.48421345e-09 -4.80064927e-31] [ 1.04458237e-30 -3.48421345e-09 -1.44019478e-30] [-1.04458237e-30 3.48421345e-09 4.80064927e-31] [-6.52863984e-32 3.48421345e-09 -4.80064927e-31] [-2.61145594e-31 -3.48421345e-09 7.20097390e-31] [ 7.83436781e-31 -3.48421345e-09 1.50020290e-31] [ 7.83436781e-31 3.48421345e-09 -1.20016232e-31] [ 7.83436781e-31 3.48421345e-09 3.60048695e-31] [ 1.04458237e-30 -3.48421345e-09 -1.23016638e-30] [ 3.26431992e-31 -3.48421345e-09 6.00081159e-31] [ 5.22291187e-31 3.48421345e-09 -1.80024348e-31] [-2.61145594e-31 3.48421345e-09 7.80105506e-31] [ 5.22291187e-31 -3.48421345e-09 -9.00121738e-31] [ 1.04863438e-09 9.49892231e-10 -1.27358922e-09] [-1.04863438e-09 -9.49892231e-10 -1.27358922e-09] [-1.04863438e-09 9.49892231e-10 1.27358922e-09] [ 1.04863438e-09 -9.49892231e-10 1.27358922e-09] [-1.04863438e-09 -9.49892231e-10 1.27358922e-09] [ 1.04863438e-09 9.49892231e-10 1.27358922e-09] [ 1.04863438e-09 -9.49892231e-10 -1.27358922e-09] [-1.04863438e-09 9.49892231e-10 -1.27358922e-09] [ 1.04863438e-09 9.49892231e-10 -1.27358922e-09] [-1.04863438e-09 -9.49892231e-10 -1.27358922e-09] [-1.04863438e-09 9.49892231e-10 1.27358922e-09] [ 1.04863438e-09 -9.49892231e-10 1.27358922e-09] [-1.04863438e-09 -9.49892231e-10 1.27358922e-09] [ 1.04863438e-09 9.49892231e-10 1.27358922e-09] [ 1.04863438e-09 -9.49892231e-10 -1.27358922e-09] [-1.04863438e-09 9.49892231e-10 -1.27358922e-09] [ 1.04863438e-09 9.49892231e-10 -1.27358922e-09] [-1.04863438e-09 -9.49892231e-10 -1.27358922e-09] [-1.04863438e-09 9.49892231e-10 1.27358922e-09] [ 1.04863438e-09 -9.49892231e-10 1.27358922e-09] [-1.04863438e-09 -9.49892231e-10 1.27358922e-09] [ 1.04863438e-09 9.49892231e-10 1.27358922e-09] [ 1.04863438e-09 -9.49892231e-10 -1.27358922e-09] [-1.04863438e-09 9.49892231e-10 -1.27358922e-09] [ 1.04863438e-09 9.49892231e-10 -1.27358922e-09] [-1.04863438e-09 -9.49892231e-10 -1.27358922e-09] [-1.04863438e-09 9.49892231e-10 1.27358922e-09] [ 1.04863438e-09 -9.49892231e-10 1.27358922e-09] [-1.04863438e-09 -9.49892231e-10 1.27358922e-09] [ 1.04863438e-09 9.49892231e-10 1.27358922e-09] [ 1.04863438e-09 -9.49892231e-10 -1.27358922e-09] [-1.04863438e-09 9.49892231e-10 -1.27358922e-09]] stress = [-2.76443930e-11 7.86689936e-11 -6.96194827e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -8.75770411946622 =============================================== 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