element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP48_55_gh3i_2i Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', '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: ['9.8898', '1.0021841', '0.85641772', '0.35075085', '0.34814755', '0.14964383', '0.14740738', '0.69286756', '0.8068333', '0.25114204', '0.95903906', '0.81776696', '0.21733479', '0.68330794', '0.54098269', '0.28159749', '0.8299476', '0.8793806', '0.31267557', '0.62125104', '0.67023085', '0.1873587'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.35075085 0.34814755 0. ] [0.14964383 0.14740738 0.5 ] [0.69286756 0.8068333 0.25114204] [0.95903906 0.81776696 0.21733479] [0.68330794 0.54098269 0.28159749] [0.8299476 0.8793806 0.31267557] [0.62125104 0.67023085 0.1873587 ]] spacegroup = 55 cell = [[9.8898, 0, 0], [0, 9.9114, 0], [0, 0, 8.4698]] ========================================= Step Time Energy fmax BFGS: 0 12:04:57 -431.158278 1.073282 BFGS: 1 12:04:57 -431.423777 0.770016 BFGS: 2 12:04:58 -431.587055 0.689120 BFGS: 3 12:04:58 -431.623703 0.651144 BFGS: 4 12:04:58 -431.680490 0.598255 BFGS: 5 12:04:58 -431.744299 0.562311 BFGS: 6 12:04:58 -431.810867 0.542754 BFGS: 7 12:04:58 -431.880436 0.532289 BFGS: 8 12:04:58 -431.952036 0.529564 BFGS: 9 12:04:58 -432.024811 0.556333 BFGS: 10 12:04:59 -432.098128 0.574442 BFGS: 11 12:04:59 -432.171575 0.586362 BFGS: 12 12:04:59 -432.244806 0.593843 BFGS: 13 12:04:59 -432.317562 0.597995 BFGS: 14 12:04:59 -432.389681 0.599518 BFGS: 15 12:04:59 -432.460987 0.598607 BFGS: 16 12:04:59 -432.531359 0.595714 BFGS: 17 12:05:00 -432.600690 0.590926 BFGS: 18 12:05:00 -432.668822 0.584274 BFGS: 19 12:05:00 -432.735780 0.577389 BFGS: 20 12:05:00 -432.801476 0.579162 BFGS: 21 12:05:00 -432.865861 0.580306 BFGS: 22 12:05:00 -432.928903 0.580678 BFGS: 23 12:05:01 -432.990601 0.579824 BFGS: 24 12:05:01 -433.050927 0.577705 BFGS: 25 12:05:01 -433.109866 0.573560 BFGS: 26 12:05:01 -433.167426 0.567981 BFGS: 27 12:05:01 -433.223573 0.561481 BFGS: 28 12:05:02 -433.278265 0.553885 BFGS: 29 12:05:02 -433.331473 0.545159 BFGS: 30 12:05:02 -433.383175 0.535268 BFGS: 31 12:05:02 -433.433346 0.524148 BFGS: 32 12:05:02 -433.481960 0.511679 BFGS: 33 12:05:03 -433.528985 0.497899 BFGS: 34 12:05:03 -433.574383 0.482846 BFGS: 35 12:05:03 -433.618108 0.466347 BFGS: 36 12:05:03 -433.660130 0.448011 BFGS: 37 12:05:03 -433.700437 0.428228 BFGS: 38 12:05:03 -433.738984 0.407308 BFGS: 39 12:05:04 -433.775696 0.385355 BFGS: 40 12:05:04 -433.810476 0.362040 BFGS: 41 12:05:04 -433.843295 0.337511 BFGS: 42 12:05:04 -433.874068 0.311327 BFGS: 43 12:05:04 -433.902733 0.283712 BFGS: 44 12:05:04 -433.929233 0.254741 BFGS: 45 12:05:05 -433.953515 0.224360 BFGS: 46 12:05:05 -433.975531 0.192481 BFGS: 47 12:05:05 -433.995267 0.158849 BFGS: 48 12:05:05 -434.012750 0.127814 BFGS: 49 12:05:05 -434.028104 0.134512 BFGS: 50 12:05:05 -434.041505 0.139713 BFGS: 51 12:05:06 -434.053217 0.143160 BFGS: 52 12:05:06 -434.063928 0.144211 BFGS: 53 12:05:06 -434.074825 0.142075 BFGS: 54 12:05:06 -434.087794 0.135875 BFGS: 55 12:05:06 -434.105489 0.187872 BFGS: 56 12:05:06 -434.131261 0.250211 BFGS: 57 12:05:07 -434.168532 0.319302 BFGS: 58 12:05:07 -434.222521 0.395154 BFGS: 59 12:05:07 -434.290137 0.463283 BFGS: 60 12:05:07 -434.351460 0.490190 BFGS: 61 12:05:07 -434.402755 0.486575 BFGS: 62 12:05:07 -434.442409 0.420933 BFGS: 63 12:05:08 -434.467119 0.349885 BFGS: 64 12:05:08 -434.484295 0.288351 BFGS: 65 12:05:08 -434.494985 0.268974 BFGS: 66 12:05:08 -434.506179 0.267370 BFGS: 67 12:05:08 -434.516030 0.273880 BFGS: 68 12:05:08 -434.526323 0.281393 BFGS: 69 12:05:09 -434.538014 0.286726 BFGS: 70 12:05:09 -434.551662 0.288539 BFGS: 71 12:05:09 -434.567432 0.286702 BFGS: 72 12:05:09 -434.585211 0.281533 BFGS: 73 12:05:09 -434.604820 0.273584 BFGS: 74 12:05:10 -434.625785 0.263454 BFGS: 75 12:05:10 -434.647674 0.251514 BFGS: 76 12:05:10 -434.669911 0.238343 BFGS: 77 12:05:10 -434.692109 0.224530 BFGS: 78 12:05:10 -434.713481 0.210638 BFGS: 79 12:05:10 -434.733382 0.196956 BFGS: 80 12:05:11 -434.751909 0.184993 BFGS: 81 12:05:11 -434.769142 0.183122 BFGS: 82 12:05:11 -434.785056 0.179347 BFGS: 83 12:05:11 -434.799602 0.174161 BFGS: 84 12:05:11 -434.812876 0.167426 BFGS: 85 12:05:12 -434.824946 0.159306 BFGS: 86 12:05:12 -434.835847 0.150014 BFGS: 87 12:05:12 -434.845549 0.139522 BFGS: 88 12:05:12 -434.854039 0.127757 BFGS: 89 12:05:12 -434.861292 0.114680 BFGS: 90 12:05:12 -434.867282 0.100209 BFGS: 91 12:05:13 -434.871978 0.084162 BFGS: 92 12:05:13 -434.875351 0.066195 BFGS: 93 12:05:13 -434.877367 0.045590 BFGS: 94 12:05:13 -434.878039 0.029790 BFGS: 95 12:05:13 -434.878383 0.021416 BFGS: 96 12:05:13 -434.879086 0.027041 BFGS: 97 12:05:14 -434.879489 0.033760 BFGS: 98 12:05:14 -434.879701 0.030397 BFGS: 99 12:05:14 -434.879837 0.023528 BFGS: 100 12:05:14 -434.880027 0.013082 BFGS: 101 12:05:14 -434.880184 0.013626 BFGS: 102 12:05:15 -434.880287 0.015674 BFGS: 103 12:05:15 -434.880352 0.013921 BFGS: 104 12:05:15 -434.880433 0.010176 BFGS: 105 12:05:15 -434.880535 0.007579 BFGS: 106 12:05:15 -434.880624 0.009667 BFGS: 107 12:05:15 -434.880678 0.009444 BFGS: 108 12:05:16 -434.880711 0.008436 BFGS: 109 12:05:16 -434.880742 0.006176 BFGS: 110 12:05:16 -434.880771 0.004353 BFGS: 111 12:05:16 -434.880789 0.003211 BFGS: 112 12:05:16 -434.880798 0.002528 BFGS: 113 12:05:17 -434.880803 0.001770 BFGS: 114 12:05:17 -434.880806 0.001861 BFGS: 115 12:05:17 -434.880808 0.001534 BFGS: 116 12:05:17 -434.880809 0.001052 BFGS: 117 12:05:17 -434.880810 0.001237 BFGS: 118 12:05:17 -434.880812 0.001704 BFGS: 119 12:05:18 -434.880814 0.001677 BFGS: 120 12:05:18 -434.880815 0.001037 BFGS: 121 12:05:18 -434.880815 0.000580 BFGS: 122 12:05:18 -434.880815 0.000614 BFGS: 123 12:05:18 -434.880815 0.000624 BFGS: 124 12:05:18 -434.880815 0.000642 BFGS: 125 12:05:19 -434.880815 0.000677 BFGS: 126 12:05:19 -434.880815 0.000729 BFGS: 127 12:05:19 -434.880816 0.000790 BFGS: 128 12:05:19 -434.880816 0.000856 BFGS: 129 12:05:19 -434.880816 0.000985 BFGS: 130 12:05:20 -434.880817 0.001091 BFGS: 131 12:05:20 -434.880818 0.001534 BFGS: 132 12:05:20 -434.880819 0.001955 BFGS: 133 12:05:20 -434.880823 0.002857 BFGS: 134 12:05:20 -434.880827 0.003285 BFGS: 135 12:05:20 -434.880833 0.002667 BFGS: 136 12:05:20 -434.880837 0.001878 BFGS: 137 12:05:21 -434.880838 0.000957 BFGS: 138 12:05:21 -434.880839 0.000456 BFGS: 139 12:05:21 -434.880839 0.000245 BFGS: 140 12:05:21 -434.880839 0.000094 BFGS: 141 12:05:21 -434.880839 0.000045 BFGS: 142 12:05:21 -434.880839 0.000015 BFGS: 143 12:05:21 -434.880839 0.000005 BFGS: 144 12:05:22 -434.880839 0.000001 BFGS: 145 12:05:22 -434.880839 0.000000 BFGS: 146 12:05:22 -434.880839 0.000000 BFGS: 147 12:05:22 -434.880839 0.000000 BFGS: 148 12:05:22 -434.880839 0.000000 BFGS: 149 12:05:22 -434.880839 0.000000 Minimization converged after 149 steps. Maximum force component: 1.9273993224458615e-09 eV/Angstrom Maximum stress component: 2.0937751178573135e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.54669792e-01 3.28274224e-01 0.00000000e+00] [6.45330208e-01 6.71725776e-01 3.09347926e-35] [1.45330208e-01 8.28274224e-01 0.00000000e+00] [8.54669792e-01 1.71725776e-01 1.38862537e-34] [1.71725776e-01 1.45330208e-01 5.00000000e-01] [8.28274224e-01 8.54669792e-01 5.00000000e-01] [3.28274224e-01 6.45330208e-01 5.00000000e-01] [6.71725776e-01 3.54669792e-01 5.00000000e-01] [6.46776392e-01 8.53223608e-01 2.50000000e-01] [3.53223608e-01 1.46776392e-01 2.50000000e-01] [8.53223608e-01 3.53223608e-01 7.50000000e-01] [1.46776392e-01 6.46776392e-01 7.50000000e-01] [3.53223608e-01 1.46776392e-01 7.50000000e-01] [6.46776392e-01 8.53223608e-01 7.50000000e-01] [1.46776392e-01 6.46776392e-01 2.50000000e-01] [8.53223608e-01 3.53223608e-01 2.50000000e-01] [9.24095159e-01 8.25926509e-01 2.00517034e-01] [7.59048410e-02 1.74073491e-01 2.00517034e-01] [5.75904841e-01 3.25926509e-01 7.99482966e-01] [4.24095159e-01 6.74073491e-01 7.99482966e-01] [7.59048410e-02 1.74073491e-01 7.99482966e-01] [9.24095159e-01 8.25926509e-01 7.99482966e-01] [4.24095159e-01 6.74073491e-01 2.00517034e-01] [5.75904841e-01 3.25926509e-01 2.00517034e-01] [6.74073491e-01 5.75904841e-01 2.99482966e-01] [3.25926509e-01 4.24095159e-01 2.99482966e-01] [8.25926509e-01 7.59048409e-02 7.00517034e-01] [1.74073491e-01 9.24095159e-01 7.00517034e-01] [3.25926509e-01 4.24095159e-01 7.00517034e-01] [6.74073491e-01 5.75904841e-01 7.00517034e-01] [1.74073491e-01 9.24095159e-01 2.99482966e-01] [8.25926509e-01 7.59048409e-02 2.99482966e-01] [8.03427156e-01 9.03931395e-01 3.13470895e-01] [1.96572844e-01 9.60686053e-02 3.13470895e-01] [6.96572844e-01 4.03931395e-01 6.86529105e-01] [3.03427156e-01 5.96068605e-01 6.86529105e-01] [1.96572844e-01 9.60686053e-02 6.86529105e-01] [8.03427156e-01 9.03931395e-01 6.86529105e-01] [3.03427156e-01 5.96068605e-01 3.13470895e-01] [6.96572844e-01 4.03931395e-01 3.13470895e-01] [5.96068605e-01 6.96572844e-01 1.86529105e-01] [4.03931395e-01 3.03427156e-01 1.86529105e-01] [9.03931395e-01 1.96572844e-01 8.13470895e-01] [9.60686053e-02 8.03427156e-01 8.13470895e-01] [4.03931395e-01 3.03427156e-01 8.13470895e-01] [5.96068605e-01 6.96572844e-01 8.13470895e-01] [9.60686053e-02 8.03427156e-01 1.86529105e-01] [9.03931395e-01 1.96572844e-01 1.86529105e-01]] cellpar = Cell([[9.209611135491004, 1.442643172541538e-37, 0.0], [5.517665753243948e-36, 9.209611134534885, 0.0], [0.0, 0.0, 8.152282853076283]]) forces = [[-2.31249354e-10 -7.97208096e-11 0.00000000e+00] [ 2.31249354e-10 7.97208096e-11 0.00000000e+00] [ 2.31249354e-10 -7.97208096e-11 0.00000000e+00] [-2.31249354e-10 7.97208096e-11 0.00000000e+00] [-7.58459967e-10 9.47103150e-10 0.00000000e+00] [ 7.58459967e-10 -9.47103150e-10 0.00000000e+00] [ 7.58459967e-10 9.47103150e-10 0.00000000e+00] [-7.58459967e-10 -9.47103150e-10 0.00000000e+00] [-6.18099848e-10 -1.04167994e-09 -1.06571913e-09] [ 6.18099848e-10 1.04167994e-09 -1.06571913e-09] [ 6.18099848e-10 -1.04167994e-09 1.06571913e-09] [-6.18099848e-10 1.04167994e-09 1.06571913e-09] [ 6.18099848e-10 1.04167994e-09 1.06571913e-09] [-6.18099848e-10 -1.04167994e-09 1.06571913e-09] [-6.18099848e-10 1.04167994e-09 -1.06571913e-09] [ 6.18099848e-10 -1.04167994e-09 -1.06571913e-09] [ 8.58169698e-10 -5.61179633e-10 -5.37271026e-10] [-8.58169698e-10 5.61179633e-10 -5.37271026e-10] [-8.58169698e-10 -5.61179633e-10 5.37271026e-10] [ 8.58169698e-10 5.61179633e-10 5.37271026e-10] [-8.58169698e-10 5.61179633e-10 5.37271026e-10] [ 8.58169698e-10 -5.61179633e-10 5.37271026e-10] [ 8.58169698e-10 5.61179633e-10 -5.37271026e-10] [-8.58169698e-10 -5.61179633e-10 -5.37271026e-10] [-4.32325730e-10 1.92739932e-09 -8.81517208e-10] [ 4.32325730e-10 -1.92739932e-09 -8.81517208e-10] [ 4.32325730e-10 1.92739932e-09 8.81517208e-10] [-4.32325730e-10 -1.92739932e-09 8.81517208e-10] [ 4.32325730e-10 -1.92739932e-09 8.81517208e-10] [-4.32325730e-10 1.92739932e-09 8.81517208e-10] [-4.32325730e-10 -1.92739932e-09 -8.81517208e-10] [ 4.32325730e-10 1.92739932e-09 -8.81517208e-10] [-3.17027115e-10 -2.46042425e-10 1.38417504e-09] [ 3.17027115e-10 2.46042425e-10 1.38417504e-09] [ 3.17027115e-10 -2.46042425e-10 -1.38417504e-09] [-3.17027115e-10 2.46042425e-10 -1.38417504e-09] [ 3.17027115e-10 2.46042425e-10 -1.38417504e-09] [-3.17027115e-10 -2.46042425e-10 -1.38417504e-09] [-3.17027115e-10 2.46042425e-10 1.38417504e-09] [ 3.17027115e-10 -2.46042425e-10 1.38417504e-09] [-2.22199405e-10 1.55861108e-10 1.42102110e-09] [ 2.22199405e-10 -1.55861108e-10 1.42102110e-09] [ 2.22199405e-10 1.55861108e-10 -1.42102110e-09] [-2.22199405e-10 -1.55861108e-10 -1.42102110e-09] [ 2.22199405e-10 -1.55861108e-10 -1.42102110e-09] [-2.22199405e-10 1.55861108e-10 -1.42102110e-09] [-2.22199405e-10 -1.55861108e-10 1.42102110e-09] [ 2.22199405e-10 1.55861108e-10 1.42102110e-09]] stress = [ 2.09377512e-11 -9.03426930e-13 5.01521752e-12 0.00000000e+00 0.00000000e+00 4.65037368e-33] energy per atom = -9.06001747880009 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oP48_55_gh3i_2i, while relaxed is A2B_tP48_135_ghi_i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.