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 02:50:05 -82.563360 5.1548 BFGS: 1 02:50:05 -83.060257 2.4369 BFGS: 2 02:50:05 -83.308546 0.9481 BFGS: 3 02:50:05 -83.380037 1.0170 BFGS: 4 02:50:05 -83.458113 0.9927 BFGS: 5 02:50:05 -83.526444 0.9228 BFGS: 6 02:50:05 -83.591017 0.8304 BFGS: 7 02:50:05 -83.653196 0.7467 BFGS: 8 02:50:05 -83.711544 0.6568 BFGS: 9 02:50:05 -83.765036 0.5682 BFGS: 10 02:50:05 -83.813013 0.4823 BFGS: 11 02:50:05 -83.855396 0.4100 BFGS: 12 02:50:05 -83.892304 0.3646 BFGS: 13 02:50:05 -83.924009 0.3103 BFGS: 14 02:50:05 -83.951203 0.3259 BFGS: 15 02:50:05 -83.975267 0.3458 BFGS: 16 02:50:05 -83.998125 0.4636 BFGS: 17 02:50:05 -84.022050 0.6255 BFGS: 18 02:50:05 -84.047068 0.8100 BFGS: 19 02:50:05 -84.077317 1.0242 BFGS: 20 02:50:05 -84.117252 1.2715 BFGS: 21 02:50:05 -84.171743 1.5472 BFGS: 22 02:50:05 -84.246270 1.8354 BFGS: 23 02:50:05 -84.346335 2.1153 BFGS: 24 02:50:05 -84.474714 2.3478 BFGS: 25 02:50:05 -84.628632 2.4887 BFGS: 26 02:50:05 -84.798096 2.4947 BFGS: 27 02:50:05 -84.967306 2.3657 BFGS: 28 02:50:05 -85.125304 2.1102 BFGS: 29 02:50:05 -85.267375 1.7940 BFGS: 30 02:50:05 -85.395462 1.5187 BFGS: 31 02:50:05 -85.515031 1.3022 BFGS: 32 02:50:05 -85.627810 1.0847 BFGS: 33 02:50:05 -85.732940 0.8630 BFGS: 34 02:50:05 -85.829291 0.6939 BFGS: 35 02:50:05 -85.916337 0.6343 BFGS: 36 02:50:05 -85.994417 0.5840 BFGS: 37 02:50:05 -86.064107 0.5472 BFGS: 38 02:50:05 -86.126104 0.5244 BFGS: 39 02:50:05 -86.181105 0.5458 BFGS: 40 02:50:05 -86.230477 0.6756 BFGS: 41 02:50:05 -86.275586 0.7950 BFGS: 42 02:50:05 -86.317219 0.8874 BFGS: 43 02:50:05 -86.356327 0.9526 BFGS: 44 02:50:05 -86.393697 0.9887 BFGS: 45 02:50:05 -86.430206 1.0071 BFGS: 46 02:50:05 -86.466058 1.0004 BFGS: 47 02:50:05 -86.501126 0.9802 BFGS: 48 02:50:05 -86.535524 0.9381 BFGS: 49 02:50:05 -86.569272 0.8831 BFGS: 50 02:50:05 -86.602043 0.8139 BFGS: 51 02:50:05 -86.633259 0.7531 BFGS: 52 02:50:05 -86.662759 0.6763 BFGS: 53 02:50:05 -86.690233 0.6103 BFGS: 54 02:50:05 -86.715579 0.5214 BFGS: 55 02:50:05 -86.738397 0.4519 BFGS: 56 02:50:05 -86.758680 0.3528 BFGS: 57 02:50:05 -86.776075 0.2809 BFGS: 58 02:50:05 -86.790623 0.2278 BFGS: 59 02:50:05 -86.802595 0.2267 BFGS: 60 02:50:05 -86.811492 0.3030 BFGS: 61 02:50:05 -86.816258 0.2001 BFGS: 62 02:50:05 -86.824473 0.3312 BFGS: 63 02:50:05 -86.832608 0.3376 BFGS: 64 02:50:05 -86.841706 0.3296 BFGS: 65 02:50:05 -86.850130 0.2619 BFGS: 66 02:50:05 -86.858146 0.2574 BFGS: 67 02:50:05 -86.868941 0.3383 BFGS: 68 02:50:05 -86.884350 0.4241 BFGS: 69 02:50:05 -86.900897 0.3848 BFGS: 70 02:50:05 -86.919832 0.2687 BFGS: 71 02:50:05 -86.930120 0.3168 BFGS: 72 02:50:05 -86.936946 0.2064 BFGS: 73 02:50:05 -86.944593 0.2760 BFGS: 74 02:50:05 -86.948609 0.2349 BFGS: 75 02:50:05 -86.951313 0.1120 BFGS: 76 02:50:05 -86.952603 0.1070 BFGS: 77 02:50:05 -86.953960 0.1513 BFGS: 78 02:50:05 -86.955106 0.1391 BFGS: 79 02:50:05 -86.956627 0.0692 BFGS: 80 02:50:05 -86.957336 0.0747 BFGS: 81 02:50:05 -86.958550 0.1037 BFGS: 82 02:50:05 -86.960122 0.1051 BFGS: 83 02:50:05 -86.962636 0.1276 BFGS: 84 02:50:05 -86.966292 0.1491 BFGS: 85 02:50:05 -86.970475 0.1889 BFGS: 86 02:50:05 -86.975426 0.2438 BFGS: 87 02:50:05 -86.980566 0.2128 BFGS: 88 02:50:05 -86.984441 0.1685 BFGS: 89 02:50:05 -86.986364 0.0880 BFGS: 90 02:50:05 -86.987277 0.0819 BFGS: 91 02:50:05 -86.988011 0.0790 BFGS: 92 02:50:05 -86.988879 0.0790 BFGS: 93 02:50:05 -86.989927 0.0919 BFGS: 94 02:50:05 -86.990787 0.0964 BFGS: 95 02:50:05 -86.991537 0.0897 BFGS: 96 02:50:05 -86.992486 0.0827 BFGS: 97 02:50:05 -86.993875 0.1090 BFGS: 98 02:50:05 -86.995390 0.0987 BFGS: 99 02:50:05 -86.996334 0.0537 BFGS: 100 02:50:05 -86.996589 0.0316 BFGS: 101 02:50:05 -86.996651 0.0306 BFGS: 102 02:50:05 -86.996738 0.0293 BFGS: 103 02:50:05 -86.996929 0.0437 BFGS: 104 02:50:05 -86.997396 0.0830 BFGS: 105 02:50:05 -86.998433 0.1353 BFGS: 106 02:50:05 -86.999538 0.1529 BFGS: 107 02:50:05 -87.000874 0.1280 BFGS: 108 02:50:05 -87.001875 0.0449 BFGS: 109 02:50:05 -87.002046 0.0260 BFGS: 110 02:50:05 -87.002091 0.0174 BFGS: 111 02:50:05 -87.002121 0.0149 BFGS: 112 02:50:05 -87.002177 0.0184 BFGS: 113 02:50:05 -87.002232 0.0269 BFGS: 114 02:50:05 -87.002293 0.0253 BFGS: 115 02:50:05 -87.002368 0.0312 BFGS: 116 02:50:05 -87.002499 0.0411 BFGS: 117 02:50:05 -87.002750 0.0504 BFGS: 118 02:50:05 -87.003129 0.0486 BFGS: 119 02:50:05 -87.003438 0.0280 BFGS: 120 02:50:05 -87.003534 0.0108 BFGS: 121 02:50:05 -87.003547 0.0022 BFGS: 122 02:50:05 -87.003548 0.0009 BFGS: 123 02:50:05 -87.003548 0.0002 BFGS: 124 02:50:05 -87.003548 0.0001 BFGS: 125 02:50:05 -87.003548 0.0000 BFGS: 126 02:50:05 -87.003548 0.0000 BFGS: 127 02:50:05 -87.003548 0.0000 BFGS: 128 02:50:05 -87.003548 0.0000 BFGS: 129 02:50:05 -87.003548 0.0000 BFGS: 130 02:50:05 -87.003548 0.0000 BFGS: 131 02:50:05 -87.003548 0.0000 BFGS: 132 02:50:05 -87.003548 0.0000 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