element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP12_60_d_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1143', '1.2352283', '1.1008677', '0.8479227', '0.26915647', '0.61764058', '0.080012681'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.26915647 0.61764058 0.08001268] [0. 0.8479227 0.25 ]] spacegroup = 60 cell = [[4.1143, 0, 0], [0, 5.0821, 0], [0, 0, 4.5293]] ========================================= Step Time Energy fmax BFGS: 0 17:41:37 -92.774414 3.1051 BFGS: 1 17:41:37 -93.928526 3.5577 BFGS: 2 17:41:37 -95.105261 3.6189 BFGS: 3 17:41:37 -96.149370 3.1131 BFGS: 4 17:41:37 -97.027293 3.7399 BFGS: 5 17:41:37 -97.681057 4.1571 BFGS: 6 17:41:37 -98.262891 4.2840 BFGS: 7 17:41:37 -98.840505 4.2263 BFGS: 8 17:41:37 -99.411426 4.0141 BFGS: 9 17:41:37 -99.957630 3.6716 BFGS: 10 17:41:37 -100.460160 3.3610 BFGS: 11 17:41:37 -100.917361 3.0581 BFGS: 12 17:41:37 -101.325849 2.6535 BFGS: 13 17:41:37 -101.678260 2.2128 BFGS: 14 17:41:37 -101.976322 1.8324 BFGS: 15 17:41:37 -102.228368 1.7838 BFGS: 16 17:41:37 -102.445558 1.9407 BFGS: 17 17:41:37 -102.638054 2.0453 BFGS: 18 17:41:37 -102.813395 2.1101 BFGS: 19 17:41:37 -102.976599 2.1444 BFGS: 20 17:41:37 -103.130789 2.1543 BFGS: 21 17:41:37 -103.277621 2.1461 BFGS: 22 17:41:37 -103.417692 2.1226 BFGS: 23 17:41:37 -103.551389 2.0866 BFGS: 24 17:41:37 -103.678798 2.0379 BFGS: 25 17:41:37 -103.799920 1.9720 BFGS: 26 17:41:37 -103.914278 1.8927 BFGS: 27 17:41:37 -104.021637 1.8019 BFGS: 28 17:41:37 -104.122074 1.7011 BFGS: 29 17:41:37 -104.215896 1.5890 BFGS: 30 17:41:37 -104.303044 1.4564 BFGS: 31 17:41:37 -104.383952 1.3184 BFGS: 32 17:41:37 -104.459164 1.1817 BFGS: 33 17:41:37 -104.529637 1.1832 BFGS: 34 17:41:37 -104.596602 1.1754 BFGS: 35 17:41:37 -104.660811 1.1582 BFGS: 36 17:41:37 -104.723283 1.1290 BFGS: 37 17:41:37 -104.783755 1.0929 BFGS: 38 17:41:37 -104.842082 1.0514 BFGS: 39 17:41:37 -104.898899 1.0046 BFGS: 40 17:41:37 -104.954298 0.9518 BFGS: 41 17:41:37 -105.007968 0.8993 BFGS: 42 17:41:37 -105.059823 0.8449 BFGS: 43 17:41:37 -105.109791 0.7881 BFGS: 44 17:41:37 -105.157793 0.7265 BFGS: 45 17:41:37 -105.203461 0.6627 BFGS: 46 17:41:37 -105.246556 0.6458 BFGS: 47 17:41:37 -105.287150 0.6575 BFGS: 48 17:41:37 -105.325485 0.6735 BFGS: 49 17:41:37 -105.361367 0.7170 BFGS: 50 17:41:37 -105.395102 0.7825 BFGS: 51 17:41:37 -105.426979 0.8387 BFGS: 52 17:41:37 -105.457236 0.8828 BFGS: 53 17:41:37 -105.486268 0.9207 BFGS: 54 17:41:37 -105.514331 0.9517 BFGS: 55 17:41:37 -105.541663 0.9754 BFGS: 56 17:41:37 -105.568366 0.9919 BFGS: 57 17:41:37 -105.594541 1.0011 BFGS: 58 17:41:37 -105.620234 1.0036 BFGS: 59 17:41:37 -105.645504 0.9998 BFGS: 60 17:41:37 -105.670362 0.9904 BFGS: 61 17:41:37 -105.694808 0.9757 BFGS: 62 17:41:37 -105.718783 0.9558 BFGS: 63 17:41:37 -105.742488 0.9316 BFGS: 64 17:41:37 -105.765322 0.9060 BFGS: 65 17:41:37 -105.787327 0.8795 BFGS: 66 17:41:37 -105.808513 0.8510 BFGS: 67 17:41:37 -105.829089 0.8202 BFGS: 68 17:41:37 -105.849142 0.7868 BFGS: 69 17:41:37 -105.868587 0.7509 BFGS: 70 17:41:37 -105.887668 0.7132 BFGS: 71 17:41:37 -105.905793 0.6798 BFGS: 72 17:41:37 -105.923138 0.6513 BFGS: 73 17:41:37 -105.940149 0.6252 BFGS: 74 17:41:38 -105.956037 0.6068 BFGS: 75 17:41:38 -105.971383 0.5929 BFGS: 76 17:41:38 -105.986595 0.5814 BFGS: 77 17:41:38 -106.001921 0.5711 BFGS: 78 17:41:38 -106.017859 0.5598 BFGS: 79 17:41:38 -106.034353 0.5479 BFGS: 80 17:41:38 -106.051287 0.5358 BFGS: 81 17:41:38 -106.068595 0.5238 BFGS: 82 17:41:38 -106.085586 0.5120 BFGS: 83 17:41:38 -106.102175 0.4984 BFGS: 84 17:41:38 -106.118444 0.4827 BFGS: 85 17:41:38 -106.134297 0.4660 BFGS: 86 17:41:38 -106.149787 0.4491 BFGS: 87 17:41:38 -106.164691 0.4343 BFGS: 88 17:41:38 -106.179038 0.4208 BFGS: 89 17:41:38 -106.192914 0.4088 BFGS: 90 17:41:38 -106.206400 0.3979 BFGS: 91 17:41:38 -106.219541 0.3877 BFGS: 92 17:41:38 -106.232369 0.3780 BFGS: 93 17:41:38 -106.244903 0.3688 BFGS: 94 17:41:38 -106.257155 0.3598 BFGS: 95 17:41:38 -106.269135 0.3510 BFGS: 96 17:41:38 -106.280816 0.3423 BFGS: 97 17:41:38 -106.292025 0.3318 BFGS: 98 17:41:38 -106.302967 0.3161 BFGS: 99 17:41:38 -106.313440 0.2969 BFGS: 100 17:41:38 -106.323300 0.2753 BFGS: 101 17:41:38 -106.332448 0.2520 BFGS: 102 17:41:38 -106.340817 0.2274 BFGS: 103 17:41:38 -106.348359 0.2019 BFGS: 104 17:41:38 -106.355038 0.1755 BFGS: 105 17:41:38 -106.360791 0.1560 BFGS: 106 17:41:38 -106.365428 0.1380 BFGS: 107 17:41:38 -106.368907 0.1169 BFGS: 108 17:41:38 -106.371058 0.0909 BFGS: 109 17:41:38 -106.371714 0.0669 BFGS: 110 17:41:38 -106.371882 0.0584 BFGS: 111 17:41:38 -106.372343 0.0310 BFGS: 112 17:41:38 -106.372511 0.0283 BFGS: 113 17:41:38 -106.372648 0.0190 BFGS: 114 17:41:38 -106.372766 0.0172 BFGS: 115 17:41:38 -106.372895 0.0146 BFGS: 116 17:41:38 -106.372975 0.0111 BFGS: 117 17:41:38 -106.373012 0.0104 BFGS: 118 17:41:38 -106.373027 0.0063 BFGS: 119 17:41:38 -106.373034 0.0042 BFGS: 120 17:41:38 -106.373037 0.0038 BFGS: 121 17:41:38 -106.373038 0.0029 BFGS: 122 17:41:38 -106.373039 0.0017 BFGS: 123 17:41:38 -106.373039 0.0007 BFGS: 124 17:41:38 -106.373039 0.0002 BFGS: 125 17:41:38 -106.373039 0.0000 BFGS: 126 17:41:38 -106.373039 0.0000 BFGS: 127 17:41:38 -106.373039 0.0000 BFGS: 128 17:41:38 -106.373039 0.0000 BFGS: 129 17:41:38 -106.373039 0.0000 BFGS: 130 17:41:38 -106.373039 0.0000 Minimization converged after 130 steps. Maximum force component: 1.7325936518819418e-09 eV/Angstrom Maximum stress component: 1.1292443131958617e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 6.50135603e-01 1.00000000e+00] [2.50000000e-01 8.49864397e-01 5.00000000e-01] [7.50000000e-01 6.50135603e-01 5.00000000e-01] [7.50000000e-01 8.49864397e-01 2.58912891e-11] [7.50000000e-01 3.49864397e-01 2.58912891e-11] [7.50000000e-01 1.50135603e-01 5.00000000e-01] [2.50000000e-01 3.49864397e-01 5.00000000e-01] [2.50000000e-01 1.50135603e-01 1.00000000e+00] [0.00000000e+00 7.50000000e-01 2.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01] [4.27594686e-33 2.50000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[4.1227483151401305, -6.817592548266303e-36, 0.0], [-1.29869662533777e-35, 7.3458235845331545, 0.0], [0.0, 0.0, 4.12274831512642]]) forces = [[-1.38694964e-09 -9.59919921e-11 1.28471321e-09] [ 1.38694964e-09 9.59919921e-11 1.28471321e-09] [ 1.38694964e-09 -9.59919921e-11 -1.28471321e-09] [-1.38694964e-09 9.59919921e-11 -1.28471321e-09] [ 1.38694964e-09 9.59919921e-11 -1.28471321e-09] [-1.38694964e-09 -9.59919921e-11 -1.28471321e-09] [-1.38694964e-09 9.59919921e-11 1.28471321e-09] [ 1.38694964e-09 -9.59919921e-11 1.28471321e-09] [-2.54083982e-31 1.73259365e-09 0.00000000e+00] [ 3.06311948e-45 -1.73259365e-09 0.00000000e+00] [ 3.06311948e-45 -1.73259365e-09 0.00000000e+00] [ 3.04900778e-31 1.73259365e-09 0.00000000e+00]] stress = [ 6.72918494e-11 -1.12924431e-10 6.21243317e-11 0.00000000e+00 0.00000000e+00 -1.30239620e-32] energy per atom = -8.864419915747497 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oP12_60_d_c, while relaxed is A2B_tP6_137_d_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.