element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP12_33_2a_a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.097', '1.3947224', '1.0023936', '0.9872638', '0.45381962', '0.29653077', '0.84060886', '0.79860566', '0.45389665', '0.95649465', '0.37519346', '0.99958257'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.9872638 0.45381962 0.29653077] [0.84060886 0.79860566 0.45389665] [0.95649465 0.37519346 0.99958257]] spacegroup = 33 cell = [[5.097, 0, 0], [0, 7.1089, 0], [0, 0, 5.1092]] ========================================= Step Time Energy fmax BFGS: 0 14:57:04 -51.047616 21.841629 BFGS: 1 14:57:04 -59.181146 17.152262 BFGS: 2 14:57:05 -63.358818 23.871022 BFGS: 3 14:57:06 -69.012718 15.580372 BFGS: 4 14:57:07 -72.731542 13.325658 BFGS: 5 14:57:07 -75.428452 9.582060 BFGS: 6 14:57:08 -76.926188 7.691677 BFGS: 7 14:57:09 -78.264146 3.484332 BFGS: 8 14:57:09 -78.871637 2.452054 BFGS: 9 14:57:10 -79.227314 3.620405 BFGS: 10 14:57:10 -79.497798 4.234993 BFGS: 11 14:57:11 -79.767635 4.663820 BFGS: 12 14:57:12 -80.043756 5.012216 BFGS: 13 14:57:13 -80.326029 5.321546 BFGS: 14 14:57:13 -80.612439 5.611844 BFGS: 15 14:57:14 -80.899655 5.895636 BFGS: 16 14:57:15 -81.188778 6.177914 BFGS: 17 14:57:16 -81.481997 6.453832 BFGS: 18 14:57:17 -81.779950 6.720025 BFGS: 19 14:57:17 -82.083078 6.980399 BFGS: 20 14:57:18 -82.392577 7.234909 BFGS: 21 14:57:19 -82.709596 7.483666 BFGS: 22 14:57:20 -83.035880 7.737133 BFGS: 23 14:57:20 -83.372460 7.978700 BFGS: 24 14:57:21 -83.720007 8.211560 BFGS: 25 14:57:22 -84.079234 8.439933 BFGS: 26 14:57:23 -84.451140 8.664079 BFGS: 27 14:57:24 -84.836635 8.884337 BFGS: 28 14:57:24 -85.237994 9.127842 BFGS: 29 14:57:25 -85.655027 9.341754 BFGS: 30 14:57:26 -86.087858 9.553049 BFGS: 31 14:57:27 -86.537200 9.762051 BFGS: 32 14:57:27 -87.003783 9.970142 BFGS: 33 14:57:28 -87.489380 10.192111 BFGS: 34 14:57:29 -87.993341 10.396981 BFGS: 35 14:57:30 -88.515949 10.601034 BFGS: 36 14:57:31 -89.057669 10.804568 BFGS: 37 14:57:32 -89.618926 11.007879 BFGS: 38 14:57:32 -90.200302 11.215810 BFGS: 39 14:57:34 -90.802374 11.424075 BFGS: 40 14:57:35 -91.427504 11.633017 BFGS: 41 14:57:35 -92.074398 11.847465 BFGS: 42 14:57:36 -92.742577 12.060293 BFGS: 43 14:57:37 -93.433231 12.269486 BFGS: 44 14:57:38 -94.146584 12.482557 BFGS: 45 14:57:39 -94.883593 12.705292 BFGS: 46 14:57:39 -95.644464 12.926901 BFGS: 47 14:57:40 -96.430516 13.143682 BFGS: 48 14:57:41 -97.242326 13.366550 BFGS: 49 14:57:42 -98.079739 13.603360 BFGS: 50 14:57:43 -98.942966 13.825765 BFGS: 51 14:57:44 -99.833031 14.078929 BFGS: 52 14:57:45 -100.751122 14.318453 BFGS: 53 14:57:46 -101.697302 14.553441 BFGS: 54 14:57:47 -102.673234 14.798029 BFGS: 55 14:57:48 -103.678072 15.038685 BFGS: 56 14:57:49 -104.712971 15.290057 BFGS: 57 14:57:50 -105.779709 15.549462 BFGS: 58 14:57:51 -106.879673 15.820537 BFGS: 59 14:57:52 -108.011392 16.082860 BFGS: 60 14:57:53 -109.177060 16.351933 BFGS: 61 14:57:54 -110.379212 16.634715 BFGS: 62 14:57:55 -111.618364 16.930672 BFGS: 63 14:57:56 -112.895898 17.231553 BFGS: 64 14:57:57 -114.211308 17.520610 BFGS: 65 14:57:59 -115.565202 17.811576 BFGS: 66 14:58:00 -116.958263 18.102083 BFGS: 67 14:58:01 -118.390964 18.388876 BFGS: 68 14:58:01 -119.863592 18.667724 BFGS: 69 14:58:03 -121.376801 18.938823 BFGS: 70 14:58:04 -122.930756 19.184511 BFGS: 71 14:58:05 -124.525494 19.412235 BFGS: 72 14:58:06 -126.162081 19.611212 BFGS: 73 14:58:07 -127.843949 19.750062 BFGS: 74 14:58:08 -129.577890 19.833620 BFGS: 75 14:58:09 -131.379264 19.848457 BFGS: 76 14:58:10 -133.291338 19.805434 BFGS: 77 14:58:12 -135.445837 19.736022 BFGS: 78 14:58:13 -137.567998 19.680761 BFGS: 79 14:58:14 -139.816737 19.553286 BFGS: 80 14:58:15 -141.778568 19.128617 BFGS: 81 14:58:17 -143.736027 18.602898 BFGS: 82 14:58:18 -145.693495 17.966355 BFGS: 83 14:58:19 -147.646124 17.208895 BFGS: 84 14:58:20 -149.590492 16.321231 BFGS: 85 14:58:21 -151.525493 15.328450 BFGS: 86 14:58:23 -153.452054 14.249874 BFGS: 87 14:58:24 -155.367747 14.554314 BFGS: 88 14:58:25 -157.267818 14.833244 BFGS: 89 14:58:27 -159.152623 15.116828 BFGS: 90 14:58:29 -161.019524 15.579041 BFGS: 91 14:58:30 -162.862700 17.234089 BFGS: 92 14:58:31 -164.679319 18.918273 BFGS: 93 14:58:32 -166.471424 20.625261 BFGS: 94 14:58:34 -168.241550 22.352615 BFGS: 95 14:58:35 -169.993827 24.106660 BFGS: 96 14:58:36 -171.731002 25.885080 BFGS: 97 14:58:37 -173.460968 27.691049 BFGS: 98 14:58:39 -175.177897 29.505780 BFGS: 99 14:58:40 -176.878153 31.314746 BFGS: 100 14:58:42 -178.554165 33.107103 BFGS: 101 14:58:43 -180.202374 34.857383 BFGS: 102 14:58:45 -181.821261 36.556305 BFGS: 103 14:58:46 -183.412034 38.200166 BFGS: 104 14:58:47 -184.975073 39.758524 BFGS: 105 14:58:49 -186.517339 41.259077 BFGS: 106 14:58:50 -188.045387 42.661791 BFGS: 107 14:58:51 -189.566447 44.002342 BFGS: 108 14:58:52 -191.084976 45.215748 BFGS: 109 14:58:54 -192.607860 46.363091 BFGS: 110 14:58:55 -194.136121 47.354514 BFGS: 111 14:58:57 -195.676959 48.286097 BFGS: 112 14:58:58 -197.225712 49.010356 BFGS: 113 14:59:00 -198.794523 49.738867 BFGS: 114 14:59:01 -200.375589 50.183726 BFGS: 115 14:59:02 -201.988009 50.987374 BFGS: 116 14:59:04 -203.614506 52.435528 BFGS: 117 14:59:06 -205.284852 54.473293 BFGS: 118 14:59:07 -206.981250 56.036540 BFGS: 119 14:59:08 -208.737644 58.118017 BFGS: 120 14:59:10 -210.547720 59.976229 BFGS: 121 14:59:12 -212.436267 62.222553 BFGS: 122 14:59:13 -214.256430 64.301260 BFGS: 123 14:59:15 -216.032667 66.483841 BFGS: 124 14:59:17 -217.760439 70.360370 BFGS: 125 14:59:19 -219.462843 74.841290 BFGS: 126 14:59:21 -221.144512 79.514799 BFGS: 127 14:59:23 -222.804584 84.352126 BFGS: 128 14:59:25 -224.444394 89.354720 BFGS: 129 14:59:26 -226.056842 94.590141 BFGS: 130 14:59:28 -227.628382 99.945945 BFGS: 131 14:59:31 -229.154769 105.397053 BFGS: 132 14:59:33 -230.631236 110.856081 BFGS: 133 14:59:35 -232.055342 116.327130 BFGS: 134 14:59:37 -233.434445 121.784611 BFGS: 135 14:59:39 -234.767832 127.145859 BFGS: 136 14:59:41 -236.077764 132.442544 BFGS: 137 14:59:43 -237.356588 137.649994 BFGS: 138 14:59:46 -238.641467 142.755357 BFGS: 139 14:59:48 -239.935404 147.657457 BFGS: 140 14:59:51 -241.305702 152.444365 BFGS: 141 14:59:53 -242.779876 156.956095 BFGS: 142 14:59:56 -244.507961 161.186825 BFGS: 143 14:59:58 -246.530304 164.772868 BFGS: 144 15:00:00 -248.708768 166.816342 BFGS: 145 15:00:03 -251.247887 167.113419 BFGS: 146 15:00:05 -254.205933 164.959217 BFGS: 147 15:00:07 -257.390458 160.303861 BFGS: 148 15:00:10 -260.828094 153.330212 BFGS: 149 15:00:13 -264.853620 143.853533 BFGS: 150 15:00:15 -269.289048 133.128493 BFGS: 151 15:00:17 -274.470128 120.630612 BFGS: 152 15:00:20 -279.599543 113.859813 BFGS: 153 15:00:22 -284.667623 110.949520 BFGS: 154 15:00:25 -289.616335 108.056111 BFGS: 155 15:00:27 -294.549367 104.832390 BFGS: 156 15:00:29 -299.423991 101.224326 BFGS: 157 15:00:32 -304.276260 97.002258 BFGS: 158 15:00:34 -309.002875 92.294731 BFGS: 159 15:00:36 -313.635366 87.007228 BFGS: 160 15:00:39 -318.035166 81.437232 BFGS: 161 15:00:41 -322.239387 75.532262 BFGS: 162 15:00:43 -326.140064 69.642931 BFGS: 163 15:00:45 -329.781607 63.623449 BFGS: 164 15:00:48 -333.081179 57.783049 BFGS: 165 15:00:50 -336.082215 51.962861 BFGS: 166 15:00:52 -338.737512 46.476091 BFGS: 167 15:00:54 -341.088037 41.072078 BFGS: 168 15:00:56 -343.111003 36.054986 BFGS: 169 15:00:59 -344.848295 31.147143 BFGS: 170 15:01:01 -346.293669 26.702780 BFGS: 171 15:01:03 -347.494802 22.407387 BFGS: 172 15:01:04 -348.463539 18.629864 BFGS: 173 15:01:06 -349.258827 14.920108 BFGS: 174 15:01:08 -349.912856 11.858162 BFGS: 175 15:01:09 -350.503935 10.931236 BFGS: 176 15:01:11 -351.114836 13.134286 BFGS: 177 15:01:13 -351.703035 16.479494 BFGS: 178 15:01:15 -352.255022 23.252031 BFGS: 179 15:01:16 -352.653738 26.963466 BFGS: 180 15:01:18 -352.893874 29.091660 BFGS: 181 15:01:19 -352.988209 29.136199 BFGS: 182 15:01:20 -353.031918 29.031522 BFGS: 183 15:01:22 -353.366356 27.154105 BFGS: 184 15:01:24 -353.810830 24.958669 BFGS: 185 15:01:27 -354.364705 22.424297 BFGS: 186 15:01:28 -355.015009 20.542537 BFGS: 187 15:01:30 -355.708409 18.976849 BFGS: 188 15:01:32 -356.411216 16.671993 BFGS: 189 15:01:34 -357.080009 14.034548 BFGS: 190 15:01:37 -357.734148 11.491377 BFGS: 191 15:01:39 -358.431229 9.399519 BFGS: 192 15:01:42 -359.242549 7.777636 BFGS: 193 15:01:44 -360.210410 7.062115 BFGS: 194 15:01:46 -361.383757 8.174971 BFGS: 195 15:01:48 -362.804278 9.497964 BFGS: 196 15:01:50 -364.600312 11.226009 BFGS: 197 15:01:51 -366.489445 13.092846 BFGS: 198 15:01:54 -368.261615 14.666107 BFGS: 199 15:01:57 -369.838505 15.627224 BFGS: 200 15:01:59 -371.336039 15.995678 BFGS: 201 15:02:01 -372.792223 15.858774 BFGS: 202 15:02:04 -374.225638 15.239222 BFGS: 203 15:02:06 -375.632285 14.154654 BFGS: 204 15:02:08 -377.001485 12.588872 BFGS: 205 15:02:10 -378.317441 10.462431 BFGS: 206 15:02:13 -379.560365 7.907987 BFGS: 207 15:02:16 -380.650812 6.293110 BFGS: 208 15:02:18 -381.238891 3.583453 BFGS: 209 15:02:20 -381.449136 3.284288 BFGS: 210 15:02:23 -381.518652 2.214886 BFGS: 211 15:02:25 -381.536018 2.994472 BFGS: 212 15:02:28 -381.548966 2.158854 BFGS: 213 15:02:31 -381.556577 2.183942 BFGS: 214 15:02:33 -381.568025 2.142082 BFGS: 215 15:02:34 -381.588493 1.903338 BFGS: 216 15:02:36 -381.616712 1.310458 BFGS: 217 15:02:38 -381.643595 0.819843 BFGS: 218 15:02:40 -381.657487 0.714684 BFGS: 219 15:02:42 -381.662460 0.588356 BFGS: 220 15:02:44 -381.663957 0.516051 BFGS: 221 15:02:45 -381.664464 0.492278 BFGS: 222 15:02:47 -381.664619 0.492507 BFGS: 223 15:02:50 -381.664667 0.501767 BFGS: 224 15:02:52 -381.664709 0.513150 BFGS: 225 15:02:54 -381.664790 0.530496 BFGS: 226 15:02:57 -381.664982 0.558784 BFGS: 227 15:02:59 -381.665459 0.605865 BFGS: 228 15:03:01 -381.666626 0.678109 BFGS: 229 15:03:03 -381.669267 0.760902 BFGS: 230 15:03:05 -381.674132 0.782108 BFGS: 231 15:03:08 -381.680220 0.610492 BFGS: 232 15:03:11 -381.684167 0.258942 BFGS: 233 15:03:13 -381.685001 0.055737 BFGS: 234 15:03:16 -381.685066 0.013296 BFGS: 235 15:03:18 -381.685069 0.007263 BFGS: 236 15:03:20 -381.685069 0.003121 BFGS: 237 15:03:22 -381.685069 0.000481 BFGS: 238 15:03:24 -381.685069 0.000049 BFGS: 239 15:03:26 -381.685069 0.000011 BFGS: 240 15:03:28 -381.685069 0.000002 BFGS: 241 15:03:30 -381.685069 0.000001 BFGS: 242 15:03:32 -381.685069 0.000000 BFGS: 243 15:03:34 -381.685069 0.000000 BFGS: 244 15:03:36 -381.685069 0.000000 Minimization converged after 244 steps. Maximum force component: 2.2345362716067038e-09 eV/Angstrom Maximum stress component: 6.797656421515801e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[3.10729220e-12 1.81769945e-01 4.12625266e-01] [1.00000000e+00 8.18230055e-01 9.12625266e-01] [5.00000000e-01 3.18230055e-01 4.12625266e-01] [5.00000000e-01 6.81769945e-01 9.12625266e-01] [1.00000000e+00 8.18230055e-01 2.54048060e-01] [3.04273886e-12 1.81769945e-01 7.54048060e-01] [5.00000000e-01 6.81769945e-01 2.54048060e-01] [5.00000000e-01 3.18230055e-01 7.54048060e-01] [1.00000000e+00 4.40980741e-01 8.33366633e-02] [4.14118505e-12 5.59019259e-01 5.83336663e-01] [5.00000000e-01 5.90192594e-02 8.33366633e-02] [5.00000000e-01 9.40980741e-01 5.83336663e-01]] cellpar = Cell([2.249692019347029, 4.5075852977004205, 3.892950334384696]) forces = [[-4.54622853e-10 -2.23453627e-09 1.59715765e-09] [ 4.54622853e-10 2.23453627e-09 1.59715765e-09] [-4.54622853e-10 2.23453627e-09 1.59715765e-09] [ 4.54622853e-10 -2.23453627e-09 1.59715765e-09] [ 4.23598637e-10 1.10032741e-09 -8.26913753e-10] [-4.23598637e-10 -1.10032741e-09 -8.26913753e-10] [ 4.23598637e-10 -1.10032741e-09 -8.26913753e-10] [-4.23598637e-10 1.10032741e-09 -8.26913753e-10] [ 1.88259979e-09 -3.80110907e-10 -7.70238694e-10] [-1.88259979e-09 3.80110907e-10 -7.70238694e-10] [ 1.88259979e-09 3.80110907e-10 -7.70238694e-10] [-1.88259979e-09 -3.80110907e-10 -7.70238694e-10]] stress = [-6.79765642e-10 -4.04956280e-10 6.93489596e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -31.80708910428928 =============================================== 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_33_2a_a, while relaxed is A2B_oI12_74_h_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.