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 09:34:05 -789.594090 3.5036 BFGS: 1 09:34:05 -790.819189 0.9609 BFGS: 2 09:34:05 -791.057009 0.9246 BFGS: 3 09:34:05 -791.105304 0.9585 BFGS: 4 09:34:05 -791.149898 0.9937 BFGS: 5 09:34:05 -791.194682 1.0166 BFGS: 6 09:34:05 -791.234781 1.0232 BFGS: 7 09:34:05 -791.274055 1.0204 BFGS: 8 09:34:05 -791.313529 1.0122 BFGS: 9 09:34:05 -791.353465 1.0006 BFGS: 10 09:34:05 -791.393869 0.9866 BFGS: 11 09:34:05 -791.434663 0.9709 BFGS: 12 09:34:06 -791.475739 0.9539 BFGS: 13 09:34:06 -791.516985 0.9358 BFGS: 14 09:34:06 -791.558291 0.9169 BFGS: 15 09:34:06 -791.599555 0.8977 BFGS: 16 09:34:06 -791.640685 0.8784 BFGS: 17 09:34:06 -791.681575 0.8586 BFGS: 18 09:34:06 -791.722146 0.8385 BFGS: 19 09:34:06 -791.762322 0.8181 BFGS: 20 09:34:06 -791.802041 0.7978 BFGS: 21 09:34:06 -791.841247 0.7774 BFGS: 22 09:34:06 -791.879893 0.7568 BFGS: 23 09:34:06 -791.917934 0.7362 BFGS: 24 09:34:06 -791.955332 0.7155 BFGS: 25 09:34:06 -791.992053 0.6948 BFGS: 26 09:34:06 -792.028068 0.6740 BFGS: 27 09:34:06 -792.063353 0.6533 BFGS: 28 09:34:06 -792.097888 0.6326 BFGS: 29 09:34:06 -792.131656 0.6119 BFGS: 30 09:34:06 -792.164644 0.5913 BFGS: 31 09:34:06 -792.196843 0.5707 BFGS: 32 09:34:06 -792.228244 0.5502 BFGS: 33 09:34:06 -792.258842 0.5299 BFGS: 34 09:34:06 -792.288634 0.5096 BFGS: 35 09:34:06 -792.317617 0.4895 BFGS: 36 09:34:06 -792.345792 0.4694 BFGS: 37 09:34:06 -792.373159 0.4495 BFGS: 38 09:34:06 -792.399720 0.4297 BFGS: 39 09:34:06 -792.425477 0.4099 BFGS: 40 09:34:06 -792.450434 0.3903 BFGS: 41 09:34:06 -792.474595 0.3708 BFGS: 42 09:34:06 -792.497964 0.3514 BFGS: 43 09:34:06 -792.520546 0.3321 BFGS: 44 09:34:06 -792.542345 0.3128 BFGS: 45 09:34:06 -792.563368 0.2935 BFGS: 46 09:34:06 -792.583626 0.2742 BFGS: 47 09:34:06 -792.603116 0.2666 BFGS: 48 09:34:07 -792.621843 0.2686 BFGS: 49 09:34:07 -792.639813 0.2705 BFGS: 50 09:34:07 -792.657034 0.2723 BFGS: 51 09:34:07 -792.673511 0.2741 BFGS: 52 09:34:07 -792.689255 0.2758 BFGS: 53 09:34:07 -792.704272 0.2774 BFGS: 54 09:34:07 -792.718574 0.2789 BFGS: 55 09:34:07 -792.732169 0.2804 BFGS: 56 09:34:07 -792.745074 0.2817 BFGS: 57 09:34:07 -792.757305 0.2829 BFGS: 58 09:34:07 -792.768871 0.2841 BFGS: 59 09:34:07 -792.779788 0.2851 BFGS: 60 09:34:07 -792.790071 0.2860 BFGS: 61 09:34:07 -792.799738 0.2868 BFGS: 62 09:34:07 -792.808807 0.2875 BFGS: 63 09:34:07 -792.817300 0.2881 BFGS: 64 09:34:07 -792.825243 0.2885 BFGS: 65 09:34:07 -792.832663 0.2887 BFGS: 66 09:34:07 -792.839594 0.2888 BFGS: 67 09:34:07 -792.846073 0.2886 BFGS: 68 09:34:07 -792.852148 0.2883 BFGS: 69 09:34:07 -792.857872 0.2877 BFGS: 70 09:34:07 -792.863314 0.2868 BFGS: 71 09:34:07 -792.868554 0.2856 BFGS: 72 09:34:07 -792.873687 0.2839 BFGS: 73 09:34:07 -792.878831 0.2819 BFGS: 74 09:34:07 -792.884127 0.2793 BFGS: 75 09:34:07 -792.889752 0.2760 BFGS: 76 09:34:07 -792.895885 0.2721 BFGS: 77 09:34:07 -792.902762 0.2673 BFGS: 78 09:34:07 -792.910436 0.2618 BFGS: 79 09:34:07 -792.918485 0.2603 BFGS: 80 09:34:07 -792.927006 0.2666 BFGS: 81 09:34:07 -792.936078 0.2708 BFGS: 82 09:34:07 -792.945743 0.2730 BFGS: 83 09:34:07 -792.956019 0.2733 BFGS: 84 09:34:08 -792.966898 0.2716 BFGS: 85 09:34:08 -792.978356 0.2680 BFGS: 86 09:34:08 -792.990352 0.2625 BFGS: 87 09:34:08 -793.002826 0.2549 BFGS: 88 09:34:08 -793.015701 0.2451 BFGS: 89 09:34:08 -793.028875 0.2332 BFGS: 90 09:34:08 -793.042221 0.2189 BFGS: 91 09:34:08 -793.055572 0.2018 BFGS: 92 09:34:08 -793.068738 0.1819 BFGS: 93 09:34:08 -793.081354 0.1589 BFGS: 94 09:34:08 -793.092643 0.1331 BFGS: 95 09:34:08 -793.101021 0.1085 BFGS: 96 09:34:08 -793.107137 0.0849 BFGS: 97 09:34:08 -793.111469 0.0761 BFGS: 98 09:34:08 -793.114362 0.0842 BFGS: 99 09:34:08 -793.116119 0.0902 BFGS: 100 09:34:08 -793.117049 0.0931 BFGS: 101 09:34:08 -793.117487 0.0915 BFGS: 102 09:34:08 -793.118158 0.0850 BFGS: 103 09:34:08 -793.118840 0.0756 BFGS: 104 09:34:08 -793.119643 0.0655 BFGS: 105 09:34:08 -793.121009 0.0704 BFGS: 106 09:34:08 -793.123498 0.0765 BFGS: 107 09:34:08 -793.126856 0.0805 BFGS: 108 09:34:08 -793.130999 0.0828 BFGS: 109 09:34:08 -793.135748 0.0840 BFGS: 110 09:34:08 -793.140732 0.0843 BFGS: 111 09:34:08 -793.145555 0.0840 BFGS: 112 09:34:08 -793.150273 0.0834 BFGS: 113 09:34:08 -793.154908 0.0825 BFGS: 114 09:34:08 -793.159459 0.0809 BFGS: 115 09:34:08 -793.163923 0.0788 BFGS: 116 09:34:09 -793.168288 0.0767 BFGS: 117 09:34:09 -793.172546 0.0745 BFGS: 118 09:34:09 -793.176674 0.0710 BFGS: 119 09:34:09 -793.180642 0.0667 BFGS: 120 09:34:09 -793.184441 0.0623 BFGS: 121 09:34:09 -793.188038 0.0580 BFGS: 122 09:34:09 -793.191413 0.0537 BFGS: 123 09:34:09 -793.194558 0.0493 BFGS: 124 09:34:09 -793.197464 0.0450 BFGS: 125 09:34:09 -793.200130 0.0408 BFGS: 126 09:34:09 -793.202554 0.0367 BFGS: 127 09:34:09 -793.204734 0.0327 BFGS: 128 09:34:09 -793.206672 0.0287 BFGS: 129 09:34:09 -793.208370 0.0247 BFGS: 130 09:34:09 -793.209826 0.0208 BFGS: 131 09:34:09 -793.211041 0.0168 BFGS: 132 09:34:09 -793.212014 0.0128 BFGS: 133 09:34:09 -793.212740 0.0089 BFGS: 134 09:34:09 -793.213218 0.0051 BFGS: 135 09:34:09 -793.213441 0.0018 BFGS: 136 09:34:09 -793.213458 0.0009 BFGS: 137 09:34:09 -793.213459 0.0007 BFGS: 138 09:34:09 -793.213461 0.0001 BFGS: 139 09:34:09 -793.213461 0.0001 BFGS: 140 09:34:09 -793.213461 0.0001 BFGS: 141 09:34:09 -793.213461 0.0000 BFGS: 142 09:34:09 -793.213461 0.0000 BFGS: 143 09:34:09 -793.213461 0.0000 BFGS: 144 09:34:09 -793.213461 0.0000 BFGS: 145 09:34:09 -793.213461 0.0000 BFGS: 146 09:34:09 -793.213461 0.0000 BFGS: 147 09:34:09 -793.213461 0.0000 BFGS: 148 09:34:10 -793.213461 0.0000 BFGS: 149 09:34:10 -793.213461 0.0000 BFGS: 150 09:34:10 -793.213461 0.0000 BFGS: 151 09:34:10 -793.213461 0.0000 Minimization converged after 151 steps. Maximum force component: 6.538110592278715e-09 eV/Angstrom Maximum stress component: 2.1711033636903986e-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 3.69604357e-32 0.00000000e+00] [9.51364965e-01 1.07676681e-32 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 5.85303669e-32 5.00000000e-01] [4.51364965e-01 2.00124309e-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 0.00000000e+00] [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 1.65745627e-32 7.95516641e-17] [3.37593621e-01 3.08259199e-32 0.00000000e+00] [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 6.16408700e-32 5.00000000e-01] [8.37593621e-01 3.04411329e-32 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 0.00000000e+00] [8.75936213e-02 7.50000000e-01 2.50000000e-01] [4.12406379e-01 7.50000000e-01 2.50000000e-01] [1.00000000e+00 7.75687696e-01 1.81042343e-32] [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 0.00000000e+00] [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([23.95424115047727, 9.904201882208582, 5.560616577717148]) forces = [[-2.36207054e-30 0.00000000e+00 0.00000000e+00] [-1.65344938e-29 -3.90651883e-30 2.74159564e-30] [-2.36207054e-30 -3.90651883e-30 5.48319128e-30] [-2.36207054e-30 -3.90651883e-30 -4.38655303e-30] [-1.18103527e-30 -2.92988912e-30 -2.09475042e-30] [ 7.27074840e-30 -4.63899111e-30 -2.05619673e-30] [-1.18103527e-29 -3.90651883e-30 -7.67646780e-30] [-1.18103527e-29 -1.95325942e-29 -1.09663826e-30] [-4.72414109e-30 1.95325942e-30 4.38655303e-30] [ 0.00000000e+00 1.07429268e-29 8.77310605e-30] [ 1.84536761e-31 6.47780173e-30 -1.78632091e-30] [ 1.71250114e-29 -9.03382480e-30 1.64495739e-30] [ 1.18103527e-29 1.07429268e-29 0.00000000e+00] [-2.36207054e-30 -3.90651883e-30 -1.64495739e-30] [-7.08621163e-30 -1.95325942e-30 -2.19327651e-30] [ 1.18103527e-30 -1.17195565e-29 1.64495739e-30] [ 2.09493555e-09 -4.39483369e-30 -2.74159564e-31] [-2.09493555e-09 6.34809310e-30 0.00000000e+00] [-2.09493555e-09 -3.90651883e-30 -1.37079782e-31] [ 2.09493555e-09 5.85977825e-30 3.42699455e-32] [ 2.09493555e-09 3.90651883e-30 0.00000000e+00] [-2.09493555e-09 -5.85977825e-30 0.00000000e+00] [-2.09493555e-09 7.32472281e-31 0.00000000e+00] [ 2.09493555e-09 -1.41611308e-29 -3.08429510e-31] [ 2.09493555e-09 6.34809310e-30 -1.37079782e-31] [-2.09493555e-09 5.85977825e-30 4.79779237e-31] [-2.09493555e-09 -9.76629708e-30 5.48319128e-31] [ 2.09493555e-09 1.95325942e-30 1.71349728e-31] [ 2.09493555e-09 -1.36728159e-29 -5.48319128e-31] [-2.09493555e-09 -1.95325942e-30 0.00000000e+00] [-2.09493555e-09 -6.34809310e-30 4.11239346e-31] [ 2.09493555e-09 -1.95325942e-30 -4.54076778e-31] [-4.21498768e-10 9.76629708e-31 -4.38655303e-30] [ 4.21498768e-10 9.76629708e-31 1.09663826e-30] [ 4.21498768e-10 1.95325942e-30 -1.91911695e-30] [-4.21498768e-10 -1.22078713e-30 -1.09663826e-30] [-4.21498768e-10 1.95325942e-30 2.19327651e-30] [ 4.21498768e-10 1.70910199e-30 1.09663826e-30] [ 4.21498768e-10 -9.76629708e-31 1.37079782e-30] [-4.21498768e-10 -7.93511638e-31 8.39613665e-31] [-4.21498768e-10 4.88314854e-31 5.48319128e-31] [ 4.21498768e-10 1.46494456e-30 -5.48319128e-31] [ 4.21498768e-10 -6.10393567e-31 -5.48319128e-31] [-4.21498768e-10 1.22078713e-30 -1.91911695e-30] [-4.21498768e-10 2.92988912e-30 5.48319128e-31] [ 4.21498768e-10 -9.76629708e-31 5.48319128e-31] [ 4.21498768e-10 -2.44157427e-31 1.64495739e-30] [-4.21498768e-10 -1.46494456e-30 1.64495739e-30] [ 0.00000000e+00 -2.90315276e-09 -2.74159564e-31] [ 0.00000000e+00 2.90315276e-09 -5.48319128e-31] [ 2.06681173e-30 2.90315276e-09 4.11239346e-31] [-2.95258818e-30 -2.90315276e-09 0.00000000e+00] [-1.18103527e-30 -2.90315276e-09 -2.74159564e-31] [-1.18103527e-30 2.90315276e-09 -2.74159564e-31] [-8.85776454e-31 2.90315276e-09 5.48319128e-31] [-1.77155291e-30 -2.90315276e-09 0.00000000e+00] [ 2.95258818e-31 -2.90315276e-09 0.00000000e+00] [ 1.18103527e-30 2.90315276e-09 -2.74159564e-31] [ 1.18103527e-30 2.90315276e-09 -6.85398910e-31] [ 5.90517636e-31 -2.90315276e-09 -3.42699455e-31] [ 0.00000000e+00 -2.90315276e-09 0.00000000e+00] [ 1.77155291e-30 2.90315276e-09 0.00000000e+00] [-2.95258818e-31 2.90315276e-09 2.74159564e-31] [ 0.00000000e+00 -2.90315276e-09 -1.37079782e-31] [-4.59119154e-09 -1.56993685e-09 6.53811059e-09] [ 4.59119154e-09 1.56993685e-09 6.53811059e-09] [ 4.59119154e-09 -1.56993685e-09 -6.53811059e-09] [-4.59119154e-09 1.56993685e-09 -6.53811059e-09] [ 4.59119154e-09 1.56993685e-09 -6.53811059e-09] [-4.59119154e-09 -1.56993685e-09 -6.53811059e-09] [-4.59119154e-09 1.56993685e-09 6.53811059e-09] [ 4.59119154e-09 -1.56993685e-09 6.53811059e-09] [-4.59119154e-09 -1.56993685e-09 6.53811059e-09] [ 4.59119154e-09 1.56993685e-09 6.53811059e-09] [ 4.59119154e-09 -1.56993685e-09 -6.53811059e-09] [-4.59119154e-09 1.56993685e-09 -6.53811059e-09] [ 4.59119154e-09 1.56993685e-09 -6.53811059e-09] [-4.59119154e-09 -1.56993685e-09 -6.53811059e-09] [-4.59119154e-09 1.56993685e-09 6.53811059e-09] [ 4.59119154e-09 -1.56993685e-09 6.53811059e-09] [-4.59119154e-09 -1.56993685e-09 6.53811059e-09] [ 4.59119154e-09 1.56993685e-09 6.53811059e-09] [ 4.59119154e-09 -1.56993685e-09 -6.53811059e-09] [-4.59119154e-09 1.56993685e-09 -6.53811059e-09] [ 4.59119154e-09 1.56993685e-09 -6.53811059e-09] [-4.59119154e-09 -1.56993685e-09 -6.53811059e-09] [-4.59119154e-09 1.56993685e-09 6.53811059e-09] [ 4.59119154e-09 -1.56993685e-09 6.53811059e-09] [-4.59119154e-09 -1.56993685e-09 6.53811059e-09] [ 4.59119154e-09 1.56993685e-09 6.53811059e-09] [ 4.59119154e-09 -1.56993685e-09 -6.53811059e-09] [-4.59119154e-09 1.56993685e-09 -6.53811059e-09] [ 4.59119154e-09 1.56993685e-09 -6.53811059e-09] [-4.59119154e-09 -1.56993685e-09 -6.53811059e-09] [-4.59119154e-09 1.56993685e-09 6.53811059e-09] [ 4.59119154e-09 -1.56993685e-09 6.53811059e-09]] stress = [-2.17110336e-10 -1.06364212e-10 -4.29244405e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -8.262640215001168 =============================================== ==== 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 09:34:43 -839.015844 1.4932 BFGS: 1 09:34:43 -839.651420 0.7598 BFGS: 2 09:34:43 -840.097947 0.6044 BFGS: 3 09:34:43 -840.231595 0.3481 BFGS: 4 09:34:43 -840.297066 0.3220 BFGS: 5 09:34:43 -840.306370 0.3208 BFGS: 6 09:34:43 -840.312719 0.3066 BFGS: 7 09:34:43 -840.317403 0.2944 BFGS: 8 09:34:43 -840.324590 0.2810 BFGS: 9 09:34:43 -840.333608 0.2722 BFGS: 10 09:34:43 -840.343473 0.2696 BFGS: 11 09:34:43 -840.353447 0.2693 BFGS: 12 09:34:43 -840.363749 0.2682 BFGS: 13 09:34:43 -840.374419 0.2658 BFGS: 14 09:34:43 -840.385423 0.2621 BFGS: 15 09:34:43 -840.396713 0.2573 BFGS: 16 09:34:43 -840.408226 0.2518 BFGS: 17 09:34:43 -840.419891 0.2454 BFGS: 18 09:34:43 -840.431655 0.2384 BFGS: 19 09:34:43 -840.443440 0.2311 BFGS: 20 09:34:43 -840.455176 0.2233 BFGS: 21 09:34:43 -840.466797 0.2153 BFGS: 22 09:34:43 -840.478244 0.2069 BFGS: 23 09:34:43 -840.489459 0.1984 BFGS: 24 09:34:43 -840.500392 0.1896 BFGS: 25 09:34:43 -840.510996 0.1807 BFGS: 26 09:34:43 -840.521231 0.1716 BFGS: 27 09:34:43 -840.531059 0.1623 BFGS: 28 09:34:43 -840.540448 0.1529 BFGS: 29 09:34:43 -840.549368 0.1435 BFGS: 30 09:34:44 -840.557796 0.1339 BFGS: 31 09:34:44 -840.565711 0.1243 BFGS: 32 09:34:44 -840.573103 0.1150 BFGS: 33 09:34:44 -840.579936 0.1058 BFGS: 34 09:34:44 -840.586216 0.0964 BFGS: 35 09:34:44 -840.591946 0.0871 BFGS: 36 09:34:44 -840.597124 0.0777 BFGS: 37 09:34:44 -840.601748 0.0682 BFGS: 38 09:34:44 -840.605817 0.0596 BFGS: 39 09:34:44 -840.609331 0.0645 BFGS: 40 09:34:44 -840.612293 0.0695 BFGS: 41 09:34:44 -840.614705 0.0745 BFGS: 42 09:34:44 -840.616578 0.0795 BFGS: 43 09:34:44 -840.617932 0.0845 BFGS: 44 09:34:44 -840.618805 0.0895 BFGS: 45 09:34:44 -840.619308 0.0942 BFGS: 46 09:34:44 -840.619647 0.0958 BFGS: 47 09:34:44 -840.621106 0.0991 BFGS: 48 09:34:44 -840.623396 0.1011 BFGS: 49 09:34:44 -840.626725 0.1009 BFGS: 50 09:34:44 -840.630337 0.0984 BFGS: 51 09:34:44 -840.634158 0.0938 BFGS: 52 09:34:44 -840.638006 0.0874 BFGS: 53 09:34:44 -840.641669 0.0796 BFGS: 54 09:34:44 -840.644864 0.0705 BFGS: 55 09:34:44 -840.647324 0.0599 BFGS: 56 09:34:44 -840.648767 0.0628 BFGS: 57 09:34:44 -840.649072 0.0676 BFGS: 58 09:34:44 -840.649287 0.0675 BFGS: 59 09:34:44 -840.649715 0.0635 BFGS: 60 09:34:44 -840.650199 0.0572 BFGS: 61 09:34:44 -840.651091 0.0475 BFGS: 62 09:34:44 -840.652671 0.0486 BFGS: 63 09:34:44 -840.654474 0.0559 BFGS: 64 09:34:44 -840.656315 0.0596 BFGS: 65 09:34:44 -840.658273 0.0618 BFGS: 66 09:34:45 -840.660348 0.0633 BFGS: 67 09:34:45 -840.662525 0.0643 BFGS: 68 09:34:45 -840.664797 0.0649 BFGS: 69 09:34:45 -840.667153 0.0652 BFGS: 70 09:34:45 -840.669576 0.0653 BFGS: 71 09:34:45 -840.672053 0.0652 BFGS: 72 09:34:45 -840.674571 0.0649 BFGS: 73 09:34:45 -840.677122 0.0645 BFGS: 74 09:34:45 -840.679696 0.0640 BFGS: 75 09:34:45 -840.682285 0.0634 BFGS: 76 09:34:45 -840.684877 0.0627 BFGS: 77 09:34:45 -840.687483 0.0618 BFGS: 78 09:34:45 -840.690098 0.0607 BFGS: 79 09:34:45 -840.692703 0.0594 BFGS: 80 09:34:45 -840.695286 0.0581 BFGS: 81 09:34:45 -840.697838 0.0567 BFGS: 82 09:34:45 -840.700352 0.0552 BFGS: 83 09:34:45 -840.702826 0.0536 BFGS: 84 09:34:45 -840.705241 0.0521 BFGS: 85 09:34:45 -840.707604 0.0507 BFGS: 86 09:34:45 -840.709915 0.0493 BFGS: 87 09:34:45 -840.712170 0.0478 BFGS: 88 09:34:45 -840.714367 0.0464 BFGS: 89 09:34:45 -840.716500 0.0448 BFGS: 90 09:34:45 -840.718577 0.0432 BFGS: 91 09:34:45 -840.720595 0.0414 BFGS: 92 09:34:45 -840.722539 0.0395 BFGS: 93 09:34:45 -840.724415 0.0375 BFGS: 94 09:34:45 -840.726209 0.0355 BFGS: 95 09:34:45 -840.727910 0.0333 BFGS: 96 09:34:45 -840.729515 0.0311 BFGS: 97 09:34:45 -840.731016 0.0288 BFGS: 98 09:34:45 -840.732409 0.0265 BFGS: 99 09:34:45 -840.733690 0.0242 BFGS: 100 09:34:45 -840.734859 0.0218 BFGS: 101 09:34:45 -840.735910 0.0194 BFGS: 102 09:34:46 -840.736840 0.0169 BFGS: 103 09:34:46 -840.737643 0.0144 BFGS: 104 09:34:46 -840.738316 0.0118 BFGS: 105 09:34:46 -840.738853 0.0091 BFGS: 106 09:34:46 -840.739249 0.0064 BFGS: 107 09:34:46 -840.739498 0.0036 BFGS: 108 09:34:46 -840.739592 0.0008 BFGS: 109 09:34:46 -840.739593 0.0006 BFGS: 110 09:34:46 -840.739595 0.0002 BFGS: 111 09:34:46 -840.739595 0.0002 BFGS: 112 09:34:46 -840.739595 0.0001 BFGS: 113 09:34:46 -840.739595 0.0000 BFGS: 114 09:34:46 -840.739595 0.0000 BFGS: 115 09:34:46 -840.739595 0.0000 BFGS: 116 09:34:46 -840.739595 0.0000 BFGS: 117 09:34:46 -840.739595 0.0000 BFGS: 118 09:34:46 -840.739595 0.0000 BFGS: 119 09:34:46 -840.739595 0.0000 Minimization converged after 119 steps. Maximum force component: 3.4842083290785933e-09 eV/Angstrom Maximum stress component: 7.866954520859563e-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 0.00000000e+00 0.00000000e+00] [2.01789077e-01 6.67118033e-33 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 5.44336690e-32 5.00000000e-01] [7.01789077e-01 1.24480859e-32 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 0.00000000e+00 0.00000000e+00] [6.64500874e-01 3.95649842e-32 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 3.18611953e-32 5.00000000e-01] [1.64500874e-01 0.00000000e+00 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 0.00000000e+00] [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([21.186647582771926, 14.695641321465573, 4.868436742756793]) forces = [[ 0.00000000e+00 5.79640846e-30 9.60129854e-31] [-4.17832950e-30 -1.44910211e-30 0.00000000e+00] [ 4.17832950e-30 7.60778610e-30 -9.60129854e-31] [ 0.00000000e+00 5.79640846e-30 2.88038956e-30] [-1.04458237e-29 4.34730634e-30 -1.92025971e-30] [ 1.95859195e-30 -5.43413293e-31 -1.44019478e-30] [-4.17832950e-30 1.15928169e-29 4.80064927e-30] [-1.67133180e-29 2.89820423e-30 4.80064927e-31] [ 0.00000000e+00 -2.89820423e-30 -2.88038956e-30] [-5.22291187e-30 -5.81905068e-30 4.80064927e-31] [-1.98470651e-29 2.17365317e-30 -2.64035710e-30] [ 2.61145594e-30 2.17365317e-30 -1.44019478e-30] [-1.04458237e-29 -4.34730634e-30 -9.60129854e-31] [-1.04458237e-30 5.43413293e-30 2.74537130e-30] [-4.57004789e-30 1.15928169e-29 4.44060057e-30] [ 2.08916475e-30 1.44910211e-30 -1.56021101e-30] [-1.04971265e-09 -4.34730634e-30 -1.92025971e-30] [ 1.04971265e-09 -5.79640846e-30 0.00000000e+00] [ 1.04971265e-09 -2.89820423e-30 0.00000000e+00] [-1.04971265e-09 -5.79640846e-30 0.00000000e+00] [-1.04971265e-09 2.89820423e-30 0.00000000e+00] [ 1.04971265e-09 -5.79640846e-30 0.00000000e+00] [ 1.04971265e-09 4.34730634e-30 5.76077912e-30] [-1.04971265e-09 5.79640846e-30 3.36045449e-30] [-1.04971265e-09 -4.34730634e-30 -6.72090898e-30] [ 1.04971265e-09 5.79640846e-30 9.60129854e-31] [ 1.04971265e-09 0.00000000e+00 -1.92025971e-30] [-1.04971265e-09 5.79640846e-30 3.84051942e-30] [-1.04971265e-09 0.00000000e+00 1.92025971e-30] [ 1.04971265e-09 -5.79640846e-30 0.00000000e+00] [ 1.04971265e-09 -1.44910211e-30 2.88038956e-30] [-1.04971265e-09 -5.79640846e-30 -9.60129854e-31] [ 8.20912571e-10 1.08682659e-30 7.20097390e-31] [-8.20912571e-10 -7.24551057e-31 1.92025971e-30] [-8.20912571e-10 0.00000000e+00 -9.60129854e-31] [ 8.20912571e-10 -7.24551057e-31 -4.80064927e-31] [ 8.20912571e-10 0.00000000e+00 -2.88038956e-30] [-8.20912571e-10 7.24551057e-31 4.80064927e-31] [-8.20912571e-10 -1.08682659e-30 -7.80105506e-31] [ 8.20912571e-10 3.62275529e-30 -3.84051942e-30] [ 8.20912571e-10 2.17365317e-30 -1.44019478e-30] [-8.20912571e-10 7.24551057e-31 -1.44019478e-30] [-8.20912571e-10 -2.89820423e-30 -2.40032463e-30] [ 8.20912571e-10 -1.44910211e-30 9.60129854e-31] [ 8.20912571e-10 2.17365317e-30 1.44019478e-30] [-8.20912571e-10 1.44910211e-30 -9.60129854e-31] [-8.20912571e-10 -2.17365317e-30 9.60129854e-31] [ 8.20912571e-10 7.24551057e-31 1.20016232e-30] [-1.04458237e-30 -3.48420833e-09 -9.60129854e-31] [-1.04458237e-30 3.48420833e-09 2.88038956e-30] [-2.08916475e-30 3.48420833e-09 9.60129854e-31] [ 0.00000000e+00 -3.48420833e-09 9.60129854e-31] [-2.08916475e-30 -3.48420833e-09 -1.44019478e-30] [ 0.00000000e+00 3.48420833e-09 -4.80064927e-31] [ 0.00000000e+00 3.48420833e-09 -2.88038956e-30] [ 2.08916475e-30 -3.48420833e-09 -2.88038956e-30] [ 2.61145594e-30 -3.48420833e-09 0.00000000e+00] [ 2.61145594e-30 3.48420833e-09 0.00000000e+00] [ 4.17832950e-30 3.48420833e-09 -9.60129854e-31] [-2.08916475e-30 -3.48420833e-09 0.00000000e+00] [ 2.08916475e-30 -3.48420833e-09 -6.00081159e-32] [ 2.08916475e-30 3.48420833e-09 0.00000000e+00] [ 2.08916475e-30 3.48420833e-09 -9.60129854e-31] [-4.17832950e-30 -3.48420833e-09 9.60129854e-31] [ 1.04858567e-09 9.49908082e-10 -1.27357272e-09] [-1.04858567e-09 -9.49908082e-10 -1.27357272e-09] [-1.04858567e-09 9.49908082e-10 1.27357272e-09] [ 1.04858567e-09 -9.49908082e-10 1.27357272e-09] [-1.04858567e-09 -9.49908082e-10 1.27357272e-09] [ 1.04858567e-09 9.49908082e-10 1.27357272e-09] [ 1.04858567e-09 -9.49908082e-10 -1.27357272e-09] [-1.04858567e-09 9.49908082e-10 -1.27357272e-09] [ 1.04858567e-09 9.49908082e-10 -1.27357272e-09] [-1.04858567e-09 -9.49908082e-10 -1.27357272e-09] [-1.04858567e-09 9.49908082e-10 1.27357272e-09] [ 1.04858567e-09 -9.49908082e-10 1.27357272e-09] [-1.04858567e-09 -9.49908082e-10 1.27357272e-09] [ 1.04858567e-09 9.49908082e-10 1.27357272e-09] [ 1.04858567e-09 -9.49908082e-10 -1.27357272e-09] [-1.04858567e-09 9.49908082e-10 -1.27357272e-09] [ 1.04858567e-09 9.49908082e-10 -1.27357272e-09] [-1.04858567e-09 -9.49908082e-10 -1.27357272e-09] [-1.04858567e-09 9.49908082e-10 1.27357272e-09] [ 1.04858567e-09 -9.49908082e-10 1.27357272e-09] [-1.04858567e-09 -9.49908082e-10 1.27357272e-09] [ 1.04858567e-09 9.49908082e-10 1.27357272e-09] [ 1.04858567e-09 -9.49908082e-10 -1.27357272e-09] [-1.04858567e-09 9.49908082e-10 -1.27357272e-09] [ 1.04858567e-09 9.49908082e-10 -1.27357272e-09] [-1.04858567e-09 -9.49908082e-10 -1.27357272e-09] [-1.04858567e-09 9.49908082e-10 1.27357272e-09] [ 1.04858567e-09 -9.49908082e-10 1.27357272e-09] [-1.04858567e-09 -9.49908082e-10 1.27357272e-09] [ 1.04858567e-09 9.49908082e-10 1.27357272e-09] [ 1.04858567e-09 -9.49908082e-10 -1.27357272e-09] [-1.04858567e-09 9.49908082e-10 -1.27357272e-09]] stress = [-2.76443586e-11 7.86695452e-11 -6.96185056e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -8.75770411946621 =============================================== 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