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 16:15:16 -51.047616 21.841629 BFGS: 1 16:15:16 -59.181146 17.152262 BFGS: 2 16:15:16 -63.358818 23.871022 BFGS: 3 16:15:16 -69.012718 15.580372 BFGS: 4 16:15:17 -72.731542 13.325658 BFGS: 5 16:15:17 -75.428452 9.582060 BFGS: 6 16:15:17 -76.926188 7.691677 BFGS: 7 16:15:17 -78.264146 3.484332 BFGS: 8 16:15:17 -78.871637 2.452054 BFGS: 9 16:15:17 -79.227314 3.620405 BFGS: 10 16:15:18 -79.497798 4.234993 BFGS: 11 16:15:18 -79.767635 4.663820 BFGS: 12 16:15:18 -80.043756 5.012216 BFGS: 13 16:15:18 -80.326029 5.321546 BFGS: 14 16:15:18 -80.612439 5.611844 BFGS: 15 16:15:18 -80.899655 5.895636 BFGS: 16 16:15:18 -81.188778 6.177914 BFGS: 17 16:15:18 -81.481997 6.453832 BFGS: 18 16:15:19 -81.779950 6.720025 BFGS: 19 16:15:19 -82.083078 6.980399 BFGS: 20 16:15:19 -82.392577 7.234909 BFGS: 21 16:15:19 -82.709596 7.483666 BFGS: 22 16:15:19 -83.035880 7.737133 BFGS: 23 16:15:19 -83.372460 7.978700 BFGS: 24 16:15:19 -83.720007 8.211560 BFGS: 25 16:15:19 -84.079234 8.439933 BFGS: 26 16:15:19 -84.451140 8.664079 BFGS: 27 16:15:19 -84.836635 8.884337 BFGS: 28 16:15:19 -85.237994 9.127842 BFGS: 29 16:15:19 -85.655027 9.341754 BFGS: 30 16:15:20 -86.087858 9.553049 BFGS: 31 16:15:20 -86.537200 9.762051 BFGS: 32 16:15:20 -87.003783 9.970142 BFGS: 33 16:15:20 -87.489380 10.192111 BFGS: 34 16:15:20 -87.993341 10.396981 BFGS: 35 16:15:20 -88.515949 10.601034 BFGS: 36 16:15:20 -89.057669 10.804568 BFGS: 37 16:15:20 -89.618926 11.007879 BFGS: 38 16:15:20 -90.200302 11.215810 BFGS: 39 16:15:20 -90.802374 11.424075 BFGS: 40 16:15:20 -91.427504 11.633017 BFGS: 41 16:15:20 -92.074398 11.847465 BFGS: 42 16:15:21 -92.742577 12.060293 BFGS: 43 16:15:21 -93.433231 12.269486 BFGS: 44 16:15:21 -94.146584 12.482557 BFGS: 45 16:15:22 -94.883593 12.705292 BFGS: 46 16:15:23 -95.644464 12.926901 BFGS: 47 16:15:23 -96.430516 13.143682 BFGS: 48 16:15:23 -97.242326 13.366550 BFGS: 49 16:15:24 -98.079739 13.603360 BFGS: 50 16:15:24 -98.942966 13.825765 BFGS: 51 16:15:25 -99.833031 14.078929 BFGS: 52 16:15:25 -100.751122 14.318453 BFGS: 53 16:15:26 -101.697302 14.553441 BFGS: 54 16:15:26 -102.673234 14.798029 BFGS: 55 16:15:27 -103.678072 15.038685 BFGS: 56 16:15:28 -104.712971 15.290057 BFGS: 57 16:15:28 -105.779709 15.549462 BFGS: 58 16:15:29 -106.879673 15.820537 BFGS: 59 16:15:29 -108.011392 16.082860 BFGS: 60 16:15:30 -109.177060 16.351933 BFGS: 61 16:15:30 -110.379212 16.634715 BFGS: 62 16:15:31 -111.618364 16.930672 BFGS: 63 16:15:31 -112.895898 17.231553 BFGS: 64 16:15:32 -114.211308 17.520610 BFGS: 65 16:15:33 -115.565202 17.811576 BFGS: 66 16:15:33 -116.958263 18.102083 BFGS: 67 16:15:34 -118.390964 18.388876 BFGS: 68 16:15:34 -119.863592 18.667724 BFGS: 69 16:15:35 -121.376801 18.938823 BFGS: 70 16:15:35 -122.930756 19.184511 BFGS: 71 16:15:35 -124.525494 19.412235 BFGS: 72 16:15:36 -126.162081 19.611212 BFGS: 73 16:15:37 -127.843949 19.750062 BFGS: 74 16:15:37 -129.577890 19.833620 BFGS: 75 16:15:38 -131.379264 19.848457 BFGS: 76 16:15:39 -133.291338 19.805434 BFGS: 77 16:15:40 -135.445837 19.736022 BFGS: 78 16:15:40 -137.567998 19.680761 BFGS: 79 16:15:41 -139.816737 19.553286 BFGS: 80 16:15:42 -141.778568 19.128617 BFGS: 81 16:15:43 -143.736027 18.602898 BFGS: 82 16:15:43 -145.693495 17.966355 BFGS: 83 16:15:44 -147.646124 17.208895 BFGS: 84 16:15:45 -149.590492 16.321231 BFGS: 85 16:15:45 -151.525493 15.328450 BFGS: 86 16:15:46 -153.452054 14.249874 BFGS: 87 16:15:46 -155.367747 14.554314 BFGS: 88 16:15:47 -157.267818 14.833244 BFGS: 89 16:15:47 -159.152623 15.116828 BFGS: 90 16:15:48 -161.019524 15.579041 BFGS: 91 16:15:48 -162.862700 17.234089 BFGS: 92 16:15:49 -164.679319 18.918273 BFGS: 93 16:15:50 -166.471424 20.625261 BFGS: 94 16:15:50 -168.241550 22.352615 BFGS: 95 16:15:51 -169.993827 24.106660 BFGS: 96 16:15:51 -171.731002 25.885080 BFGS: 97 16:15:52 -173.460968 27.691049 BFGS: 98 16:15:52 -175.177897 29.505780 BFGS: 99 16:15:52 -176.878153 31.314747 BFGS: 100 16:15:53 -178.554165 33.107103 BFGS: 101 16:15:53 -180.202374 34.857383 BFGS: 102 16:15:54 -181.821261 36.556305 BFGS: 103 16:15:54 -183.412034 38.200166 BFGS: 104 16:15:55 -184.975073 39.758524 BFGS: 105 16:15:55 -186.517339 41.259077 BFGS: 106 16:15:55 -188.045387 42.661791 BFGS: 107 16:15:56 -189.566447 44.002342 BFGS: 108 16:15:56 -191.084976 45.215749 BFGS: 109 16:15:56 -192.607860 46.363091 BFGS: 110 16:15:57 -194.136121 47.354514 BFGS: 111 16:15:57 -195.676959 48.286097 BFGS: 112 16:15:58 -197.225712 49.010356 BFGS: 113 16:15:58 -198.794523 49.738867 BFGS: 114 16:15:59 -200.375590 50.183727 BFGS: 115 16:15:59 -201.988009 50.987374 BFGS: 116 16:15:59 -203.614506 52.435528 BFGS: 117 16:16:00 -205.284852 54.473293 BFGS: 118 16:16:00 -206.981250 56.036540 BFGS: 119 16:16:01 -208.737644 58.118017 BFGS: 120 16:16:01 -210.547720 59.976229 BFGS: 121 16:16:02 -212.436267 62.222553 BFGS: 122 16:16:02 -214.256430 64.301260 BFGS: 123 16:16:02 -216.032667 66.483842 BFGS: 124 16:16:03 -217.760439 70.360370 BFGS: 125 16:16:03 -219.462843 74.841290 BFGS: 126 16:16:04 -221.144512 79.514799 BFGS: 127 16:16:04 -222.804585 84.352126 BFGS: 128 16:16:04 -224.444394 89.354720 BFGS: 129 16:16:05 -226.056842 94.590141 BFGS: 130 16:16:05 -227.628382 99.945945 BFGS: 131 16:16:05 -229.154769 105.397053 BFGS: 132 16:16:06 -230.631236 110.856082 BFGS: 133 16:16:06 -232.055342 116.327130 BFGS: 134 16:16:07 -233.434445 121.784611 BFGS: 135 16:16:07 -234.767832 127.145860 BFGS: 136 16:16:08 -236.077764 132.442544 BFGS: 137 16:16:08 -237.356588 137.649994 BFGS: 138 16:16:08 -238.641467 142.755357 BFGS: 139 16:16:09 -239.935404 147.657457 BFGS: 140 16:16:09 -241.305703 152.444365 BFGS: 141 16:16:09 -242.779876 156.956095 BFGS: 142 16:16:10 -244.507961 161.186825 BFGS: 143 16:16:10 -246.530304 164.772868 BFGS: 144 16:16:11 -248.708768 166.816341 BFGS: 145 16:16:11 -251.247888 167.113419 BFGS: 146 16:16:11 -254.205933 164.959216 BFGS: 147 16:16:12 -257.390458 160.303860 BFGS: 148 16:16:12 -260.828094 153.330211 BFGS: 149 16:16:12 -264.853620 143.853532 BFGS: 150 16:16:13 -269.289048 133.128492 BFGS: 151 16:16:13 -274.470128 120.630610 BFGS: 152 16:16:14 -279.599543 113.859812 BFGS: 153 16:16:14 -284.667623 110.949520 BFGS: 154 16:16:14 -289.616335 108.056110 BFGS: 155 16:16:15 -294.549367 104.832390 BFGS: 156 16:16:16 -299.423991 101.224325 BFGS: 157 16:16:16 -304.276259 97.002258 BFGS: 158 16:16:17 -309.002875 92.294730 BFGS: 159 16:16:17 -313.635365 87.007228 BFGS: 160 16:16:18 -318.035166 81.437232 BFGS: 161 16:16:19 -322.239386 75.532262 BFGS: 162 16:16:19 -326.140064 69.642931 BFGS: 163 16:16:20 -329.781607 63.623449 BFGS: 164 16:16:20 -333.081179 57.783049 BFGS: 165 16:16:21 -336.082214 51.962860 BFGS: 166 16:16:22 -338.737512 46.476090 BFGS: 167 16:16:22 -341.088037 41.072077 BFGS: 168 16:16:23 -343.111003 36.054985 BFGS: 169 16:16:23 -344.848295 31.147143 BFGS: 170 16:16:24 -346.293669 26.702779 BFGS: 171 16:16:24 -347.494802 22.407387 BFGS: 172 16:16:25 -348.463539 18.629863 BFGS: 173 16:16:25 -349.258827 14.920108 BFGS: 174 16:16:25 -349.912856 11.858161 BFGS: 175 16:16:26 -350.503935 10.931236 BFGS: 176 16:16:26 -351.114836 13.134286 BFGS: 177 16:16:27 -351.703035 16.479495 BFGS: 178 16:16:27 -352.255022 23.252032 BFGS: 179 16:16:28 -352.653738 26.963467 BFGS: 180 16:16:28 -352.893874 29.091660 BFGS: 181 16:16:29 -352.988209 29.136199 BFGS: 182 16:16:29 -353.031918 29.031522 BFGS: 183 16:16:30 -353.366356 27.154105 BFGS: 184 16:16:31 -353.810830 24.958669 BFGS: 185 16:16:31 -354.364705 22.424297 BFGS: 186 16:16:32 -355.015009 20.542537 BFGS: 187 16:16:32 -355.708409 18.976849 BFGS: 188 16:16:33 -356.411216 16.671992 BFGS: 189 16:16:33 -357.080009 14.034547 BFGS: 190 16:16:34 -357.734148 11.491376 BFGS: 191 16:16:35 -358.431229 9.399519 BFGS: 192 16:16:35 -359.242549 7.777635 BFGS: 193 16:16:36 -360.210411 7.062114 BFGS: 194 16:16:36 -361.383757 8.174970 BFGS: 195 16:16:37 -362.804278 9.497963 BFGS: 196 16:16:38 -364.600312 11.226008 BFGS: 197 16:16:38 -366.489445 13.092844 BFGS: 198 16:16:39 -368.261615 14.666105 BFGS: 199 16:16:40 -369.838505 15.627223 BFGS: 200 16:16:40 -371.336039 15.995677 BFGS: 201 16:16:41 -372.792223 15.858772 BFGS: 202 16:16:41 -374.225638 15.239221 BFGS: 203 16:16:42 -375.632285 14.154653 BFGS: 204 16:16:43 -377.001485 12.588871 BFGS: 205 16:16:43 -378.317441 10.462430 BFGS: 206 16:16:44 -379.560365 7.907987 BFGS: 207 16:16:45 -380.650812 6.293110 BFGS: 208 16:16:45 -381.238891 3.583453 BFGS: 209 16:16:46 -381.449136 3.284289 BFGS: 210 16:16:47 -381.518652 2.214887 BFGS: 211 16:16:47 -381.536018 2.994473 BFGS: 212 16:16:48 -381.548966 2.158855 BFGS: 213 16:16:49 -381.556577 2.183943 BFGS: 214 16:16:49 -381.568025 2.142083 BFGS: 215 16:16:50 -381.588492 1.903339 BFGS: 216 16:16:51 -381.616712 1.310458 BFGS: 217 16:16:52 -381.643595 0.819843 BFGS: 218 16:16:52 -381.657487 0.714684 BFGS: 219 16:16:53 -381.662460 0.588356 BFGS: 220 16:16:54 -381.663957 0.516051 BFGS: 221 16:16:55 -381.664464 0.492278 BFGS: 222 16:16:55 -381.664619 0.492507 BFGS: 223 16:16:56 -381.664667 0.501767 BFGS: 224 16:16:57 -381.664709 0.513150 BFGS: 225 16:16:58 -381.664790 0.530496 BFGS: 226 16:16:58 -381.664982 0.558784 BFGS: 227 16:16:59 -381.665459 0.605865 BFGS: 228 16:17:00 -381.666626 0.678109 BFGS: 229 16:17:01 -381.669267 0.760902 BFGS: 230 16:17:02 -381.674132 0.782108 BFGS: 231 16:17:03 -381.680220 0.610492 BFGS: 232 16:17:04 -381.684167 0.258942 BFGS: 233 16:17:04 -381.685001 0.055737 BFGS: 234 16:17:05 -381.685066 0.013296 BFGS: 235 16:17:06 -381.685069 0.007263 BFGS: 236 16:17:07 -381.685069 0.003121 BFGS: 237 16:17:07 -381.685069 0.000481 BFGS: 238 16:17:08 -381.685069 0.000049 BFGS: 239 16:17:09 -381.685069 0.000011 BFGS: 240 16:17:09 -381.685069 0.000002 BFGS: 241 16:17:10 -381.685069 0.000001 BFGS: 242 16:17:11 -381.685069 0.000000 BFGS: 243 16:17:11 -381.685069 0.000000 BFGS: 244 16:17:12 -381.685069 0.000000 Minimization converged after 244 steps. Maximum force component: 2.2347290816758297e-09 eV/Angstrom Maximum stress component: 6.798176997299564e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[3.10840242e-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] [3.04270728e-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] [4.14169020e-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([2.249692019347028, 4.5075852977004205, 3.8929503343846963]) forces = [[-4.54668876e-10 -2.23472908e-09 1.59732767e-09] [ 4.54668876e-10 2.23472908e-09 1.59732767e-09] [-4.54668876e-10 2.23472908e-09 1.59732767e-09] [ 4.54668876e-10 -2.23472908e-09 1.59732767e-09] [ 4.23558721e-10 1.10015783e-09 -8.26762754e-10] [-4.23558721e-10 -1.10015783e-09 -8.26762754e-10] [ 4.23558721e-10 -1.10015783e-09 -8.26762754e-10] [-4.23558721e-10 1.10015783e-09 -8.26762754e-10] [ 1.88257811e-09 -3.80009605e-10 -7.70558961e-10] [-1.88257811e-09 3.80009605e-10 -7.70558961e-10] [ 1.88257811e-09 3.80009605e-10 -7.70558961e-10] [-1.88257811e-09 -3.80009605e-10 -7.70558961e-10]] stress = [-6.79817700e-10 -4.04987179e-10 6.93674467e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -31.807089104289293 =============================================== 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.