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 17:03:54 -431.158278 1.073282 BFGS: 1 17:03:54 -431.423777 0.770016 BFGS: 2 17:03:54 -431.587055 0.689120 BFGS: 3 17:03:55 -431.623703 0.651144 BFGS: 4 17:03:55 -431.680490 0.598255 BFGS: 5 17:03:55 -431.744299 0.562311 BFGS: 6 17:03:56 -431.810867 0.542754 BFGS: 7 17:03:56 -431.880436 0.532289 BFGS: 8 17:03:56 -431.952036 0.529564 BFGS: 9 17:03:56 -432.024811 0.556333 BFGS: 10 17:03:57 -432.098128 0.574442 BFGS: 11 17:03:57 -432.171575 0.586362 BFGS: 12 17:03:57 -432.244806 0.593843 BFGS: 13 17:03:58 -432.317562 0.597995 BFGS: 14 17:03:58 -432.389681 0.599518 BFGS: 15 17:03:58 -432.460987 0.598607 BFGS: 16 17:03:59 -432.531359 0.595714 BFGS: 17 17:03:59 -432.600690 0.590926 BFGS: 18 17:03:59 -432.668822 0.584274 BFGS: 19 17:03:59 -432.735780 0.577389 BFGS: 20 17:04:00 -432.801476 0.579162 BFGS: 21 17:04:00 -432.865861 0.580306 BFGS: 22 17:04:00 -432.928903 0.580678 BFGS: 23 17:04:01 -432.990601 0.579824 BFGS: 24 17:04:01 -433.050927 0.577705 BFGS: 25 17:04:02 -433.109866 0.573560 BFGS: 26 17:04:02 -433.167426 0.567981 BFGS: 27 17:04:02 -433.223573 0.561481 BFGS: 28 17:04:03 -433.278265 0.553885 BFGS: 29 17:04:03 -433.331473 0.545159 BFGS: 30 17:04:04 -433.383175 0.535268 BFGS: 31 17:04:04 -433.433346 0.524148 BFGS: 32 17:04:04 -433.481960 0.511679 BFGS: 33 17:04:05 -433.528985 0.497899 BFGS: 34 17:04:05 -433.574383 0.482846 BFGS: 35 17:04:05 -433.618108 0.466347 BFGS: 36 17:04:06 -433.660130 0.448011 BFGS: 37 17:04:06 -433.700437 0.428228 BFGS: 38 17:04:07 -433.738984 0.407308 BFGS: 39 17:04:07 -433.775696 0.385355 BFGS: 40 17:04:07 -433.810476 0.362040 BFGS: 41 17:04:08 -433.843295 0.337511 BFGS: 42 17:04:08 -433.874068 0.311327 BFGS: 43 17:04:08 -433.902733 0.283712 BFGS: 44 17:04:08 -433.929233 0.254741 BFGS: 45 17:04:08 -433.953515 0.224360 BFGS: 46 17:04:09 -433.975531 0.192481 BFGS: 47 17:04:09 -433.995267 0.158849 BFGS: 48 17:04:09 -434.012750 0.127814 BFGS: 49 17:04:09 -434.028104 0.134512 BFGS: 50 17:04:10 -434.041505 0.139713 BFGS: 51 17:04:10 -434.053217 0.143160 BFGS: 52 17:04:10 -434.063928 0.144211 BFGS: 53 17:04:10 -434.074825 0.142075 BFGS: 54 17:04:10 -434.087794 0.135875 BFGS: 55 17:04:10 -434.105489 0.187872 BFGS: 56 17:04:10 -434.131261 0.250211 BFGS: 57 17:04:10 -434.168532 0.319302 BFGS: 58 17:04:10 -434.222521 0.395154 BFGS: 59 17:04:10 -434.290137 0.463283 BFGS: 60 17:04:10 -434.351460 0.490190 BFGS: 61 17:04:10 -434.402755 0.486575 BFGS: 62 17:04:11 -434.442409 0.420933 BFGS: 63 17:04:11 -434.467119 0.349885 BFGS: 64 17:04:11 -434.484295 0.288351 BFGS: 65 17:04:11 -434.494985 0.268974 BFGS: 66 17:04:12 -434.506179 0.267370 BFGS: 67 17:04:12 -434.516030 0.273880 BFGS: 68 17:04:13 -434.526323 0.281393 BFGS: 69 17:04:14 -434.538014 0.286726 BFGS: 70 17:04:14 -434.551662 0.288539 BFGS: 71 17:04:15 -434.567432 0.286702 BFGS: 72 17:04:15 -434.585211 0.281533 BFGS: 73 17:04:15 -434.604820 0.273584 BFGS: 74 17:04:15 -434.625785 0.263454 BFGS: 75 17:04:16 -434.647674 0.251514 BFGS: 76 17:04:16 -434.669911 0.238343 BFGS: 77 17:04:16 -434.692109 0.224530 BFGS: 78 17:04:16 -434.713481 0.210638 BFGS: 79 17:04:16 -434.733382 0.196956 BFGS: 80 17:04:17 -434.751909 0.184993 BFGS: 81 17:04:17 -434.769142 0.183122 BFGS: 82 17:04:17 -434.785056 0.179347 BFGS: 83 17:04:17 -434.799602 0.174161 BFGS: 84 17:04:18 -434.812876 0.167426 BFGS: 85 17:04:18 -434.824946 0.159306 BFGS: 86 17:04:18 -434.835847 0.150014 BFGS: 87 17:04:18 -434.845549 0.139522 BFGS: 88 17:04:19 -434.854039 0.127757 BFGS: 89 17:04:19 -434.861292 0.114680 BFGS: 90 17:04:19 -434.867282 0.100209 BFGS: 91 17:04:19 -434.871978 0.084162 BFGS: 92 17:04:20 -434.875351 0.066195 BFGS: 93 17:04:20 -434.877367 0.045590 BFGS: 94 17:04:20 -434.878039 0.029790 BFGS: 95 17:04:20 -434.878383 0.021416 BFGS: 96 17:04:20 -434.879086 0.027041 BFGS: 97 17:04:21 -434.879489 0.033760 BFGS: 98 17:04:21 -434.879701 0.030397 BFGS: 99 17:04:21 -434.879837 0.023528 BFGS: 100 17:04:21 -434.880027 0.013082 BFGS: 101 17:04:22 -434.880184 0.013626 BFGS: 102 17:04:22 -434.880287 0.015674 BFGS: 103 17:04:22 -434.880352 0.013921 BFGS: 104 17:04:22 -434.880433 0.010176 BFGS: 105 17:04:22 -434.880535 0.007579 BFGS: 106 17:04:23 -434.880624 0.009667 BFGS: 107 17:04:23 -434.880678 0.009444 BFGS: 108 17:04:23 -434.880711 0.008436 BFGS: 109 17:04:23 -434.880742 0.006176 BFGS: 110 17:04:23 -434.880771 0.004353 BFGS: 111 17:04:24 -434.880789 0.003211 BFGS: 112 17:04:24 -434.880798 0.002528 BFGS: 113 17:04:24 -434.880803 0.001770 BFGS: 114 17:04:24 -434.880806 0.001861 BFGS: 115 17:04:25 -434.880808 0.001534 BFGS: 116 17:04:25 -434.880809 0.001052 BFGS: 117 17:04:25 -434.880810 0.001237 BFGS: 118 17:04:25 -434.880812 0.001704 BFGS: 119 17:04:25 -434.880814 0.001677 BFGS: 120 17:04:25 -434.880815 0.001037 BFGS: 121 17:04:26 -434.880815 0.000580 BFGS: 122 17:04:26 -434.880815 0.000614 BFGS: 123 17:04:26 -434.880815 0.000624 BFGS: 124 17:04:26 -434.880815 0.000642 BFGS: 125 17:04:26 -434.880815 0.000677 BFGS: 126 17:04:26 -434.880815 0.000729 BFGS: 127 17:04:27 -434.880816 0.000790 BFGS: 128 17:04:27 -434.880816 0.000856 BFGS: 129 17:04:27 -434.880816 0.000985 BFGS: 130 17:04:27 -434.880817 0.001091 BFGS: 131 17:04:27 -434.880818 0.001534 BFGS: 132 17:04:28 -434.880819 0.001955 BFGS: 133 17:04:28 -434.880823 0.002857 BFGS: 134 17:04:28 -434.880827 0.003285 BFGS: 135 17:04:28 -434.880833 0.002667 BFGS: 136 17:04:28 -434.880837 0.001878 BFGS: 137 17:04:28 -434.880838 0.000957 BFGS: 138 17:04:28 -434.880839 0.000456 BFGS: 139 17:04:28 -434.880839 0.000245 BFGS: 140 17:04:28 -434.880839 0.000094 BFGS: 141 17:04:28 -434.880839 0.000045 BFGS: 142 17:04:28 -434.880839 0.000015 BFGS: 143 17:04:28 -434.880839 0.000005 BFGS: 144 17:04:28 -434.880839 0.000001 BFGS: 145 17:04:28 -434.880839 0.000000 BFGS: 146 17:04:28 -434.880839 0.000000 BFGS: 147 17:04:28 -434.880839 0.000000 BFGS: 148 17:04:28 -434.880839 0.000000 BFGS: 149 17:04:28 -434.880839 0.000000 Minimization converged after 149 steps. Maximum force component: 1.927383659790227e-09 eV/Angstrom Maximum stress component: 2.093681929355525e-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 4.16218339e-34] [6.45330208e-01 6.71725776e-01 0.00000000e+00] [1.45330208e-01 8.28274224e-01 3.54911178e-34] [8.54669792e-01 1.71725776e-01 0.00000000e+00] [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([[9.209611135490983, 2.6736907133741423e-36, 0.0], [-5.563875398721126e-36, 9.209611134534903, 0.0], [0.0, 0.0, 8.152282853076283]]) forces = [[-2.31272012e-10 -7.97289626e-11 0.00000000e+00] [ 2.31272012e-10 7.97289626e-11 0.00000000e+00] [ 2.31272012e-10 -7.97289626e-11 0.00000000e+00] [-2.31272012e-10 7.97289626e-11 0.00000000e+00] [-7.58457745e-10 9.47080675e-10 0.00000000e+00] [ 7.58457745e-10 -9.47080675e-10 0.00000000e+00] [ 7.58457745e-10 9.47080675e-10 0.00000000e+00] [-7.58457745e-10 -9.47080675e-10 0.00000000e+00] [-6.18076976e-10 -1.04170970e-09 -1.06572599e-09] [ 6.18076976e-10 1.04170970e-09 -1.06572599e-09] [ 6.18076976e-10 -1.04170970e-09 1.06572599e-09] [-6.18076976e-10 1.04170970e-09 1.06572599e-09] [ 6.18076976e-10 1.04170970e-09 1.06572599e-09] [-6.18076976e-10 -1.04170970e-09 1.06572599e-09] [-6.18076976e-10 1.04170970e-09 -1.06572599e-09] [ 6.18076976e-10 -1.04170970e-09 -1.06572599e-09] [ 8.58087104e-10 -5.61184561e-10 -5.37253844e-10] [-8.58087104e-10 5.61184561e-10 -5.37253844e-10] [-8.58087104e-10 -5.61184561e-10 5.37253844e-10] [ 8.58087104e-10 5.61184561e-10 5.37253844e-10] [-8.58087104e-10 5.61184561e-10 5.37253844e-10] [ 8.58087104e-10 -5.61184561e-10 5.37253844e-10] [ 8.58087104e-10 5.61184561e-10 -5.37253844e-10] [-8.58087104e-10 -5.61184561e-10 -5.37253844e-10] [-4.32297938e-10 1.92738366e-09 -8.81490265e-10] [ 4.32297938e-10 -1.92738366e-09 -8.81490265e-10] [ 4.32297938e-10 1.92738366e-09 8.81490265e-10] [-4.32297938e-10 -1.92738366e-09 8.81490265e-10] [ 4.32297938e-10 -1.92738366e-09 8.81490265e-10] [-4.32297938e-10 1.92738366e-09 8.81490265e-10] [-4.32297938e-10 -1.92738366e-09 -8.81490265e-10] [ 4.32297938e-10 1.92738366e-09 -8.81490265e-10] [-3.17046700e-10 -2.46063586e-10 1.38419024e-09] [ 3.17046700e-10 2.46063586e-10 1.38419024e-09] [ 3.17046700e-10 -2.46063586e-10 -1.38419024e-09] [-3.17046700e-10 2.46063586e-10 -1.38419024e-09] [ 3.17046700e-10 2.46063586e-10 -1.38419024e-09] [-3.17046700e-10 -2.46063586e-10 -1.38419024e-09] [-3.17046700e-10 2.46063586e-10 1.38419024e-09] [ 3.17046700e-10 -2.46063586e-10 1.38419024e-09] [-2.22149809e-10 1.55915700e-10 1.42101649e-09] [ 2.22149809e-10 -1.55915700e-10 1.42101649e-09] [ 2.22149809e-10 1.55915700e-10 -1.42101649e-09] [-2.22149809e-10 -1.55915700e-10 -1.42101649e-09] [ 2.22149809e-10 -1.55915700e-10 -1.42101649e-09] [-2.22149809e-10 1.55915700e-10 -1.42101649e-09] [-2.22149809e-10 -1.55915700e-10 1.42101649e-09] [ 2.22149809e-10 1.55915700e-10 1.42101649e-09]] stress = [ 2.09368193e-11 -9.03339041e-13 5.01575210e-12 0.00000000e+00 0.00000000e+00 9.30074736e-33] energy per atom = -9.060017478800082 =============================================== 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.