element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI12_122_d_a Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0585', '1.4508649', '0.91281159'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.91281159 0.25 0.125 ] [0. 0. 0. ]] spacegroup = 122 cell = [[5.0585, 0, 0], [0, 5.0585, 0], [0, 0, 7.3392]] ========================================= Step Time Energy fmax BFGS: 0 17:06:51 -49.757054 22.497652 BFGS: 1 17:06:51 -58.040376 17.286787 BFGS: 2 17:06:51 -64.934024 12.602225 BFGS: 3 17:06:51 -69.804881 10.060554 BFGS: 4 17:06:51 -73.324550 7.713753 BFGS: 5 17:06:51 -75.832359 5.526940 BFGS: 6 17:06:51 -77.536552 3.516952 BFGS: 7 17:06:51 -78.604915 1.714960 BFGS: 8 17:06:52 -79.140258 2.475832 BFGS: 9 17:06:52 -79.441695 3.140858 BFGS: 10 17:06:52 -79.683077 3.594313 BFGS: 11 17:06:52 -79.922137 3.940774 BFGS: 12 17:06:52 -80.172416 4.312766 BFGS: 13 17:06:52 -80.435447 4.641186 BFGS: 14 17:06:52 -80.709748 4.944968 BFGS: 15 17:06:52 -80.992873 5.235681 BFGS: 16 17:06:52 -81.281051 5.521908 BFGS: 17 17:06:52 -81.595916 5.802117 BFGS: 18 17:06:52 -81.954210 6.037538 BFGS: 19 17:06:52 -82.360518 6.239332 BFGS: 20 17:06:52 -82.815238 6.414237 BFGS: 21 17:06:53 -83.316883 6.565822 BFGS: 22 17:06:53 -83.862188 6.697828 BFGS: 23 17:06:53 -84.447287 6.813616 BFGS: 24 17:06:53 -85.068327 6.916034 BFGS: 25 17:06:53 -85.721743 7.007449 BFGS: 26 17:06:53 -86.404361 7.089829 BFGS: 27 17:06:53 -87.113408 7.164834 BFGS: 28 17:06:53 -87.846507 7.233882 BFGS: 29 17:06:53 -88.607003 7.342402 BFGS: 30 17:06:53 -89.392802 7.400028 BFGS: 31 17:06:54 -90.196681 7.455574 BFGS: 32 17:06:55 -91.017681 7.509875 BFGS: 33 17:06:55 -91.855076 7.585149 BFGS: 34 17:06:56 -92.708362 7.726172 BFGS: 35 17:06:57 -93.577778 7.906090 BFGS: 36 17:06:58 -94.469069 8.078270 BFGS: 37 17:06:58 -95.385011 8.235743 BFGS: 38 17:06:59 -96.315605 8.400120 BFGS: 39 17:07:00 -97.261391 8.571720 BFGS: 40 17:07:01 -98.223008 8.750850 BFGS: 41 17:07:01 -99.201179 8.937798 BFGS: 42 17:07:01 -100.196700 9.132839 BFGS: 43 17:07:01 -101.210427 9.336235 BFGS: 44 17:07:02 -102.243269 9.548240 BFGS: 45 17:07:02 -103.296174 9.769097 BFGS: 46 17:07:02 -104.370123 9.999044 BFGS: 47 17:07:03 -105.466955 10.265855 BFGS: 48 17:07:03 -106.586091 10.529435 BFGS: 49 17:07:03 -107.727438 10.788650 BFGS: 50 17:07:03 -108.897452 11.091025 BFGS: 51 17:07:03 -110.096791 11.371870 BFGS: 52 17:07:04 -111.327471 11.662346 BFGS: 53 17:07:04 -112.585757 11.963779 BFGS: 54 17:07:04 -113.872892 12.276345 BFGS: 55 17:07:04 -115.190075 12.600225 BFGS: 56 17:07:05 -116.538464 12.935606 BFGS: 57 17:07:05 -117.919185 13.282674 BFGS: 58 17:07:06 -119.336034 13.659685 BFGS: 59 17:07:07 -120.798996 14.076068 BFGS: 60 17:07:08 -122.293274 14.466851 BFGS: 61 17:07:08 -123.830936 14.876195 BFGS: 62 17:07:09 -125.413823 15.289029 BFGS: 63 17:07:10 -127.034509 15.727720 BFGS: 64 17:07:11 -128.696995 16.166966 BFGS: 65 17:07:11 -130.399245 16.619519 BFGS: 66 17:07:12 -132.143671 17.090107 BFGS: 67 17:07:13 -133.938363 17.570246 BFGS: 68 17:07:13 -135.776442 18.105287 BFGS: 69 17:07:14 -137.655312 18.692907 BFGS: 70 17:07:15 -139.573580 19.214008 BFGS: 71 17:07:16 -141.539786 19.749051 BFGS: 72 17:07:16 -143.554611 20.297932 BFGS: 73 17:07:17 -145.618750 20.860502 BFGS: 74 17:07:18 -147.732897 21.436563 BFGS: 75 17:07:18 -149.898301 22.030183 BFGS: 76 17:07:19 -152.122413 22.657065 BFGS: 77 17:07:20 -154.393912 23.272123 BFGS: 78 17:07:20 -156.717568 23.899351 BFGS: 79 17:07:21 -159.097674 24.538386 BFGS: 80 17:07:22 -161.531502 25.200045 BFGS: 81 17:07:23 -164.024228 25.860844 BFGS: 82 17:07:23 -166.572756 26.586017 BFGS: 83 17:07:24 -169.174065 27.264717 BFGS: 84 17:07:25 -171.830013 27.950445 BFGS: 85 17:07:26 -174.543827 28.687465 BFGS: 86 17:07:26 -177.319787 29.383375 BFGS: 87 17:07:27 -180.148372 30.081544 BFGS: 88 17:07:28 -183.031204 30.815736 BFGS: 89 17:07:29 -185.963551 31.511941 BFGS: 90 17:07:29 -188.951039 32.203264 BFGS: 91 17:07:30 -191.992840 32.886577 BFGS: 92 17:07:31 -195.087981 33.558363 BFGS: 93 17:07:31 -198.238232 34.248489 BFGS: 94 17:07:32 -201.452362 34.886503 BFGS: 95 17:07:32 -204.712295 35.499612 BFGS: 96 17:07:33 -208.017907 36.082159 BFGS: 97 17:07:34 -211.369051 36.682025 BFGS: 98 17:07:35 -214.763184 37.234405 BFGS: 99 17:07:35 -218.188109 37.687244 BFGS: 100 17:07:36 -221.655547 38.089746 BFGS: 101 17:07:37 -225.162526 38.420960 BFGS: 102 17:07:37 -228.715537 38.658153 BFGS: 103 17:07:38 -232.305975 38.818759 BFGS: 104 17:07:39 -235.929107 38.846994 BFGS: 105 17:07:40 -239.600014 38.741630 BFGS: 106 17:07:40 -243.266544 38.515486 BFGS: 107 17:07:41 -246.922355 38.161494 BFGS: 108 17:07:43 -250.558294 37.525493 BFGS: 109 17:07:44 -254.159546 36.655141 BFGS: 110 17:07:45 -257.713432 35.534714 BFGS: 111 17:07:47 -261.210114 34.132322 BFGS: 112 17:07:48 -264.620691 32.328171 BFGS: 113 17:07:50 -267.918759 30.115876 BFGS: 114 17:07:50 -271.076769 27.433194 BFGS: 115 17:07:50 -274.065384 24.205784 BFGS: 116 17:07:50 -276.838321 20.335401 BFGS: 117 17:07:51 -279.346733 15.744394 BFGS: 118 17:07:51 -281.521495 10.938448 BFGS: 119 17:07:52 -283.288092 8.438944 BFGS: 120 17:07:52 -284.551569 8.275100 BFGS: 121 17:07:53 -285.179110 13.516781 BFGS: 122 17:07:53 -285.288524 15.357037 BFGS: 123 17:07:54 -285.563075 20.614432 BFGS: 124 17:07:54 -285.805727 22.710756 BFGS: 125 17:07:55 -286.440333 25.496966 BFGS: 126 17:07:55 -287.266621 27.746567 BFGS: 127 17:07:56 -288.278313 29.665848 BFGS: 128 17:07:56 -289.448026 31.223423 BFGS: 129 17:07:56 -290.766780 32.478056 BFGS: 130 17:07:57 -292.206202 33.532182 BFGS: 131 17:07:57 -293.763946 34.307252 BFGS: 132 17:07:58 -295.439592 34.795055 BFGS: 133 17:07:58 -297.232533 35.013414 BFGS: 134 17:07:59 -299.139766 34.783613 BFGS: 135 17:07:59 -301.162778 34.115179 BFGS: 136 17:08:00 -303.091381 33.037855 BFGS: 137 17:08:00 -304.911902 31.470302 BFGS: 138 17:08:01 -306.637984 29.503939 BFGS: 139 17:08:01 -308.252694 27.078482 BFGS: 140 17:08:01 -309.764349 24.310786 BFGS: 141 17:08:02 -311.153913 21.230693 BFGS: 142 17:08:02 -312.401916 17.882689 BFGS: 143 17:08:03 -313.479952 14.456573 BFGS: 144 17:08:03 -314.360840 10.900957 BFGS: 145 17:08:04 -315.025097 7.307872 BFGS: 146 17:08:04 -315.449691 3.706193 BFGS: 147 17:08:05 -315.608293 0.585576 BFGS: 148 17:08:05 -315.610917 0.226049 BFGS: 149 17:08:05 -315.612181 0.243047 BFGS: 150 17:08:06 -315.613540 0.255668 BFGS: 151 17:08:06 -315.614322 0.140741 BFGS: 152 17:08:07 -315.614555 0.037135 BFGS: 153 17:08:07 -315.614581 0.003320 BFGS: 154 17:08:08 -315.614582 0.000931 BFGS: 155 17:08:08 -315.614582 0.000136 BFGS: 156 17:08:09 -315.614582 0.000014 BFGS: 157 17:08:09 -315.614582 0.000001 BFGS: 158 17:08:10 -315.614582 0.000000 BFGS: 159 17:08:10 -315.614582 0.000000 Minimization converged after 159 steps. Maximum force component: 2.95726935561209e-10 eV/Angstrom Maximum stress component: 5.550970045868392e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 2.50000000e-01 1.25000000e-01] [5.00000000e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 5.00000000e-01 8.75000000e-01] [7.50000000e-01 5.00000000e-01 8.75000000e-01] [1.00000000e+00 2.50000000e-01 6.25000000e-01] [5.04052757e-13 7.50000000e-01 6.25000000e-01] [7.50000000e-01 1.00000000e+00 3.75000000e-01] [2.50000000e-01 5.03906789e-13 3.75000000e-01] [8.21608226e-33 0.00000000e+00 0.00000000e+00] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.30251320e-33 5.00000000e-01 2.50000000e-01]] cellpar = Cell([[3.104754061952365, 2.5714248802861367e-36, 6.826640699748333e-38], [-2.350252626453334e-36, 3.1047540619523826, -1.7987641688436334e-17], [-1.807409700215778e-37, -2.2387500890589347e-17, 4.390785302302792]]) forces = [[-2.95726936e-10 -2.44921910e-30 -6.49447288e-31] [ 2.95726936e-10 2.44921910e-30 4.11316616e-30] [-2.44921910e-30 2.95726936e-10 -1.71331772e-27] [-4.89843820e-30 -2.95726936e-10 1.71678144e-27] [ 2.95726936e-10 2.44921910e-30 1.73185943e-30] [-2.95726936e-10 -1.83691432e-30 8.65929717e-31] [-2.44921910e-30 2.95726936e-10 -1.71245179e-27] [-3.06152387e-31 -2.95726936e-10 1.71504958e-27] [-1.95937528e-29 -1.62279725e-65 -4.30821597e-67] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.95937528e-29 -1.62279725e-65 -4.30821597e-67] [-1.95937528e-29 -1.62279725e-65 -4.30821597e-67]] stress = [ 3.62938006e-10 3.62938006e-10 5.55097005e-10 -9.13486421e-26 -3.07598221e-47 1.58288798e-62] energy per atom = -26.30121514169522 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tI12_122_d_a, while relaxed is A2B_cF24_227_c_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.