element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_3_ab3e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.3229', '0.98706887', '2.0445534', '115.5185', '0.85559742', '0.33233973', '0.6034166', '0.22462083', '0.71379868', '0.75942292', '0.28200961', '0.13425466', '0.074679176', '0.76899283', '0.70697311', '0.043015736', '0.011411827', '0.17873324', '0.24490463', '0.41583632', '0.69426597'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.85559742 0. ] [0. 0.33233973 0.5 ] [0.17581924 0.22462083 0.88961792] [0.4909136 0.28200961 0.62516826] [0.66073296 0.76899283 0.36770607] [0.68554926 0.01141183 0.8642825 ] [0.85637269 0.41583632 0.55063866]] spacegroup = 3 cell = [[7.9928, 0, 0], [0, 4.267, 0], [-8.271539976051, 0, 4.3139311114795]] ========================================= Step Time Energy fmax BFGS: 0 14:56:20 -82.563360 5.154847 BFGS: 1 14:56:20 -83.060257 2.436945 BFGS: 2 14:56:20 -83.308546 0.948052 BFGS: 3 14:56:20 -83.380037 1.016988 BFGS: 4 14:56:20 -83.458113 0.992737 BFGS: 5 14:56:20 -83.526444 0.922750 BFGS: 6 14:56:21 -83.591017 0.830391 BFGS: 7 14:56:21 -83.653196 0.746695 BFGS: 8 14:56:21 -83.711544 0.656773 BFGS: 9 14:56:21 -83.765036 0.568156 BFGS: 10 14:56:21 -83.813013 0.482264 BFGS: 11 14:56:21 -83.855396 0.409974 BFGS: 12 14:56:21 -83.892304 0.364599 BFGS: 13 14:56:21 -83.924009 0.310255 BFGS: 14 14:56:21 -83.951203 0.325909 BFGS: 15 14:56:22 -83.975267 0.345803 BFGS: 16 14:56:22 -83.998125 0.463559 BFGS: 17 14:56:22 -84.022050 0.625496 BFGS: 18 14:56:22 -84.047068 0.810017 BFGS: 19 14:56:22 -84.077317 1.024190 BFGS: 20 14:56:22 -84.117252 1.271527 BFGS: 21 14:56:22 -84.171743 1.547217 BFGS: 22 14:56:22 -84.246270 1.835396 BFGS: 23 14:56:22 -84.346335 2.115264 BFGS: 24 14:56:22 -84.474714 2.347791 BFGS: 25 14:56:22 -84.628632 2.488688 BFGS: 26 14:56:22 -84.798096 2.494698 BFGS: 27 14:56:22 -84.967306 2.365714 BFGS: 28 14:56:22 -85.125304 2.110210 BFGS: 29 14:56:22 -85.267375 1.794049 BFGS: 30 14:56:23 -85.395462 1.518731 BFGS: 31 14:56:23 -85.515031 1.302217 BFGS: 32 14:56:23 -85.627810 1.084740 BFGS: 33 14:56:23 -85.732940 0.862965 BFGS: 34 14:56:23 -85.829291 0.693942 BFGS: 35 14:56:23 -85.916337 0.634314 BFGS: 36 14:56:23 -85.994417 0.583995 BFGS: 37 14:56:23 -86.064107 0.547190 BFGS: 38 14:56:23 -86.126104 0.524360 BFGS: 39 14:56:23 -86.181105 0.545777 BFGS: 40 14:56:23 -86.230477 0.675583 BFGS: 41 14:56:23 -86.275586 0.795024 BFGS: 42 14:56:23 -86.317219 0.887354 BFGS: 43 14:56:23 -86.356327 0.952627 BFGS: 44 14:56:23 -86.393697 0.988688 BFGS: 45 14:56:23 -86.430206 1.007085 BFGS: 46 14:56:24 -86.466058 1.000391 BFGS: 47 14:56:24 -86.501126 0.980167 BFGS: 48 14:56:24 -86.535524 0.938087 BFGS: 49 14:56:24 -86.569272 0.883079 BFGS: 50 14:56:24 -86.602043 0.813902 BFGS: 51 14:56:24 -86.633259 0.753113 BFGS: 52 14:56:24 -86.662759 0.676337 BFGS: 53 14:56:24 -86.690233 0.610320 BFGS: 54 14:56:24 -86.715579 0.521428 BFGS: 55 14:56:24 -86.738397 0.451943 BFGS: 56 14:56:24 -86.758680 0.352781 BFGS: 57 14:56:24 -86.776075 0.280927 BFGS: 58 14:56:24 -86.790623 0.227814 BFGS: 59 14:56:24 -86.802595 0.226675 BFGS: 60 14:56:24 -86.811492 0.303045 BFGS: 61 14:56:24 -86.816258 0.200116 BFGS: 62 14:56:25 -86.824473 0.331158 BFGS: 63 14:56:25 -86.832608 0.337622 BFGS: 64 14:56:25 -86.841706 0.329573 BFGS: 65 14:56:25 -86.850130 0.261941 BFGS: 66 14:56:25 -86.858146 0.257408 BFGS: 67 14:56:25 -86.868941 0.338307 BFGS: 68 14:56:25 -86.884350 0.424051 BFGS: 69 14:56:25 -86.900897 0.384779 BFGS: 70 14:56:25 -86.919832 0.268659 BFGS: 71 14:56:25 -86.930120 0.316775 BFGS: 72 14:56:25 -86.936946 0.206371 BFGS: 73 14:56:25 -86.944593 0.275979 BFGS: 74 14:56:25 -86.948609 0.234872 BFGS: 75 14:56:25 -86.951313 0.111960 BFGS: 76 14:56:26 -86.952603 0.107043 BFGS: 77 14:56:26 -86.953960 0.151325 BFGS: 78 14:56:26 -86.955106 0.139110 BFGS: 79 14:56:26 -86.956627 0.069181 BFGS: 80 14:56:26 -86.957336 0.074686 BFGS: 81 14:56:26 -86.958550 0.103651 BFGS: 82 14:56:26 -86.960122 0.105144 BFGS: 83 14:56:26 -86.962636 0.127617 BFGS: 84 14:56:26 -86.966292 0.149103 BFGS: 85 14:56:26 -86.970475 0.188865 BFGS: 86 14:56:26 -86.975426 0.243819 BFGS: 87 14:56:26 -86.980566 0.212801 BFGS: 88 14:56:26 -86.984441 0.168473 BFGS: 89 14:56:26 -86.986364 0.088010 BFGS: 90 14:56:26 -86.987277 0.081913 BFGS: 91 14:56:26 -86.988011 0.079020 BFGS: 92 14:56:26 -86.988879 0.078962 BFGS: 93 14:56:27 -86.989927 0.091868 BFGS: 94 14:56:27 -86.990787 0.096385 BFGS: 95 14:56:27 -86.991537 0.089701 BFGS: 96 14:56:27 -86.992486 0.082656 BFGS: 97 14:56:27 -86.993875 0.109030 BFGS: 98 14:56:27 -86.995390 0.098748 BFGS: 99 14:56:27 -86.996334 0.053719 BFGS: 100 14:56:27 -86.996589 0.031635 BFGS: 101 14:56:27 -86.996651 0.030560 BFGS: 102 14:56:27 -86.996738 0.029326 BFGS: 103 14:56:27 -86.996929 0.043685 BFGS: 104 14:56:27 -86.997396 0.082998 BFGS: 105 14:56:27 -86.998433 0.135344 BFGS: 106 14:56:27 -86.999538 0.152935 BFGS: 107 14:56:27 -87.000874 0.127957 BFGS: 108 14:56:27 -87.001875 0.044931 BFGS: 109 14:56:28 -87.002046 0.025987 BFGS: 110 14:56:28 -87.002091 0.017371 BFGS: 111 14:56:28 -87.002121 0.014937 BFGS: 112 14:56:28 -87.002177 0.018394 BFGS: 113 14:56:28 -87.002232 0.026938 BFGS: 114 14:56:28 -87.002293 0.025346 BFGS: 115 14:56:28 -87.002368 0.031213 BFGS: 116 14:56:28 -87.002499 0.041139 BFGS: 117 14:56:28 -87.002750 0.050440 BFGS: 118 14:56:28 -87.003129 0.048575 BFGS: 119 14:56:28 -87.003438 0.028014 BFGS: 120 14:56:28 -87.003534 0.010803 BFGS: 121 14:56:28 -87.003547 0.002181 BFGS: 122 14:56:28 -87.003548 0.000883 BFGS: 123 14:56:28 -87.003548 0.000227 BFGS: 124 14:56:28 -87.003548 0.000088 BFGS: 125 14:56:29 -87.003548 0.000034 BFGS: 126 14:56:29 -87.003548 0.000014 BFGS: 127 14:56:29 -87.003548 0.000004 BFGS: 128 14:56:29 -87.003548 0.000002 BFGS: 129 14:56:29 -87.003548 0.000000 BFGS: 130 14:56:29 -87.003548 0.000000 BFGS: 131 14:56:29 -87.003548 0.000000 BFGS: 132 14:56:29 -87.003548 0.000000 Minimization converged after 132 steps. Maximum force component: 6.2224448892089795e-09 eV/Angstrom Maximum stress component: 1.7334612646439096e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0. 0.9133461 0. ] [1. 0.44094699 0.5 ] [0.01767766 0.03438958 0.76381541] [0.98232234 0.03438958 0.23618459] [0.60716365 0.28665467 0.82587378] [0.39283635 0.28665467 0.17412622] [0.50952863 0.78772115 0.1960587 ] [0.49047137 0.78772115 0.8039413 ] [0.7745647 0.00584009 0.97056159] [0.2254353 0.00584009 0.02943841] [0.64198221 0.50508795 0.30340084] [0.35801779 0.50508795 0.69659916]] cellpar = Cell([[7.954627855756074, 1.2835479072794397e-17, -0.5687932497627557], [5.799489284212402e-18, 5.077936830548619, -1.1847910227452992e-17], [-8.508762199023897, -2.5447180288174185e-17, 5.9197126824668]]) forces = [[-1.80151172e-27 -1.57737384e-09 3.68034978e-27] [ 2.79823892e-27 2.45009169e-09 -5.71658674e-27] [ 8.39679608e-10 -8.73696209e-10 -1.77597907e-09] [-8.39679608e-10 -8.73696209e-10 1.77597907e-09] [ 1.29217223e-09 4.61656433e-09 2.98042305e-10] [-1.29217223e-09 4.61656433e-09 -2.98042305e-10] [-1.93776411e-09 -6.22244489e-09 -1.83757536e-09] [ 1.93776411e-09 -6.22244489e-09 1.83757536e-09] [-3.44190644e-09 -1.57942841e-09 -6.02926622e-09] [ 3.44190644e-09 -1.57942841e-09 6.02926622e-09] [-5.94716836e-10 3.62264714e-09 -1.78231914e-09] [ 5.94716836e-10 3.62264714e-09 1.78231914e-09]] stress = [-2.51048248e-11 1.73346126e-10 1.69323838e-11 -2.66558114e-27 3.29561799e-11 -5.12943125e-27] energy per atom = -7.250295685545435 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0