element(s): ['Al', 'Mg'] AFLOW prototype label: A14B13_cI54_229_ef_ah Parameter names: ['a', 'x2', 'x3', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1979', '0.30143022', '0.82851949', '0.65593532'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Mg', 'Mg'] representative atom coordinates = [[0.30143022 0. 0. ] [0.32851949 0.32851949 0.32851949] [0. 0. 0. ] [0. 0.65593532 0.65593532]] spacegroup = 229 cell = [[10.1979, 0, 0], [0, 10.1979, 0], [0, 0, 10.1979]] ========================================= Step Time Energy fmax BFGS: 0 16:18:53 -199.460309 5.9933 BFGS: 1 16:18:54 -203.066470 6.0501 BFGS: 2 16:18:55 -207.157486 6.0977 BFGS: 3 16:18:55 -211.847039 6.1260 BFGS: 4 16:18:55 -217.259955 6.1217 BFGS: 5 16:18:56 -223.506527 6.0611 BFGS: 6 16:18:56 -230.636257 5.9022 BFGS: 7 16:18:56 -237.507316 5.6228 BFGS: 8 16:18:56 -243.424410 5.2261 BFGS: 9 16:18:57 -248.276236 4.7083 BFGS: 10 16:18:57 -251.948306 4.0781 BFGS: 11 16:18:57 -254.495826 3.3888 BFGS: 12 16:18:58 -256.319218 2.7394 BFGS: 13 16:18:58 -257.979836 3.3577 BFGS: 14 16:18:58 -259.629127 4.4519 BFGS: 15 16:18:58 -261.203930 5.1078 BFGS: 16 16:18:59 -262.540252 5.2414 BFGS: 17 16:18:59 -263.611489 4.9092 BFGS: 18 16:18:59 -264.546337 4.3374 BFGS: 19 16:18:59 -265.414149 3.7244 BFGS: 20 16:18:59 -266.220959 3.1628 BFGS: 21 16:19:00 -266.966580 2.6788 BFGS: 22 16:19:00 -267.659913 2.2677 BFGS: 23 16:19:01 -268.313604 1.9711 BFGS: 24 16:19:01 -268.938545 2.0793 BFGS: 25 16:19:01 -269.544302 2.1775 BFGS: 26 16:19:02 -270.136904 2.2676 BFGS: 27 16:19:02 -270.720735 2.3512 BFGS: 28 16:19:03 -271.300430 2.4408 BFGS: 29 16:19:03 -271.875681 2.5146 BFGS: 30 16:19:03 -272.450908 2.5906 BFGS: 31 16:19:04 -273.023643 2.6586 BFGS: 32 16:19:04 -273.597879 2.7274 BFGS: 33 16:19:04 -274.172582 2.7930 BFGS: 34 16:19:05 -274.747761 2.8573 BFGS: 35 16:19:05 -275.323329 2.9203 BFGS: 36 16:19:05 -275.899165 2.9823 BFGS: 37 16:19:06 -276.474096 3.0435 BFGS: 38 16:19:06 -277.047271 3.1051 BFGS: 39 16:19:07 -277.617064 3.1681 BFGS: 40 16:19:07 -278.180947 3.2334 BFGS: 41 16:19:07 -278.735389 3.3017 BFGS: 42 16:19:08 -279.275666 3.3741 BFGS: 43 16:19:08 -279.795711 3.4511 BFGS: 44 16:19:08 -280.288375 3.5333 BFGS: 45 16:19:09 -280.747149 3.6202 BFGS: 46 16:19:09 -281.171228 3.7090 BFGS: 47 16:19:09 -281.571695 3.7948 BFGS: 48 16:19:10 -281.962437 3.8744 BFGS: 49 16:19:10 -282.348503 3.9479 BFGS: 50 16:19:10 -282.731291 4.0164 BFGS: 51 16:19:11 -283.110894 4.0811 BFGS: 52 16:19:11 -283.487122 4.1429 BFGS: 53 16:19:11 -283.859982 4.2026 BFGS: 54 16:19:12 -284.230092 4.2608 BFGS: 55 16:19:12 -284.620686 4.3214 BFGS: 56 16:19:13 -285.049260 4.3968 BFGS: 57 16:19:13 -285.513996 4.4699 BFGS: 58 16:19:13 -285.954332 4.5394 BFGS: 59 16:19:14 -286.372230 4.6050 BFGS: 60 16:19:14 -286.775353 4.6686 BFGS: 61 16:19:15 -287.170842 4.7272 BFGS: 62 16:19:15 -287.560888 4.7821 BFGS: 63 16:19:15 -287.954228 4.8343 BFGS: 64 16:19:16 -288.344306 4.8830 BFGS: 65 16:19:16 -288.747101 4.9298 BFGS: 66 16:19:16 -289.131367 4.9738 BFGS: 67 16:19:17 -289.594243 5.0110 BFGS: 68 16:19:17 -290.052427 5.0431 BFGS: 69 16:19:18 -290.495991 5.0727 BFGS: 70 16:19:18 -290.946095 5.0979 BFGS: 71 16:19:18 -291.377968 5.1235 BFGS: 72 16:19:19 -291.848150 5.1391 BFGS: 73 16:19:19 -292.255028 5.1711 BFGS: 74 16:19:19 -292.776131 5.1748 BFGS: 75 16:19:19 -293.341526 5.1566 BFGS: 76 16:19:20 -293.820813 5.1540 BFGS: 77 16:19:20 -294.341970 5.1271 BFGS: 78 16:19:21 -294.775314 5.1242 BFGS: 79 16:19:21 -295.293177 5.0758 BFGS: 80 16:19:21 -295.713052 5.0619 BFGS: 81 16:19:22 -296.183810 5.0016 BFGS: 82 16:19:22 -296.577944 4.9731 BFGS: 83 16:19:22 -296.969084 4.9080 BFGS: 84 16:19:23 -297.315025 4.9050 BFGS: 85 16:19:23 -297.673365 4.8934 BFGS: 86 16:19:23 -298.004088 4.8673 BFGS: 87 16:19:24 -298.254953 4.8466 BFGS: 88 16:19:24 -298.444809 4.9113 BFGS: 89 16:19:24 -298.628666 5.0249 BFGS: 90 16:19:25 -298.774752 5.1507 BFGS: 91 16:19:25 -298.892939 5.2521 BFGS: 92 16:19:26 -299.002689 5.3279 BFGS: 93 16:19:26 -299.118282 5.3987 BFGS: 94 16:19:26 -299.258494 5.4660 BFGS: 95 16:19:27 -299.437022 5.5317 BFGS: 96 16:19:27 -299.661158 5.5958 BFGS: 97 16:19:28 -299.933474 5.6581 BFGS: 98 16:19:28 -300.253591 5.7185 BFGS: 99 16:19:28 -300.620067 5.7787 BFGS: 100 16:19:29 -301.028805 5.8349 BFGS: 101 16:19:29 -301.475510 5.8885 BFGS: 102 16:19:29 -301.955248 5.9388 BFGS: 103 16:19:29 -302.462347 5.9852 BFGS: 104 16:19:30 -302.990572 6.0283 BFGS: 105 16:19:30 -303.532483 6.0636 BFGS: 106 16:19:30 -304.078234 6.0911 BFGS: 107 16:19:31 -304.616679 6.1096 BFGS: 108 16:19:31 -305.134853 6.1181 BFGS: 109 16:19:31 -305.614636 6.1095 BFGS: 110 16:19:32 -306.032546 6.0837 BFGS: 111 16:19:32 -306.363932 6.0387 BFGS: 112 16:19:32 -306.599505 5.9780 BFGS: 113 16:19:33 -306.785642 5.9165 BFGS: 114 16:19:33 -306.909395 5.8374 BFGS: 115 16:19:33 -307.012364 6.0961 BFGS: 116 16:19:34 -307.067141 6.5165 BFGS: 117 16:19:34 -307.088379 6.6481 BFGS: 118 16:19:34 -307.121452 6.8746 BFGS: 119 16:19:35 -307.147299 6.9908 BFGS: 120 16:19:35 -307.239023 7.2425 BFGS: 121 16:19:35 -307.396905 7.4912 BFGS: 122 16:19:35 -307.638022 7.7179 BFGS: 123 16:19:35 -307.965494 7.9222 BFGS: 124 16:19:36 -308.372807 8.1059 BFGS: 125 16:19:36 -308.850613 8.2714 BFGS: 126 16:19:36 -309.389612 8.4209 BFGS: 127 16:19:36 -309.982179 8.5606 BFGS: 128 16:19:37 -310.618945 8.6843 BFGS: 129 16:19:37 -311.295398 8.7978 BFGS: 130 16:19:37 -312.006943 8.9016 BFGS: 131 16:19:38 -312.749499 8.9968 BFGS: 132 16:19:38 -313.519716 9.0841 BFGS: 133 16:19:38 -314.314367 9.1646 BFGS: 134 16:19:38 -315.131660 9.2378 BFGS: 135 16:19:39 -315.968661 9.3054 BFGS: 136 16:19:39 -316.824529 9.3663 BFGS: 137 16:19:39 -317.697204 9.4223 BFGS: 138 16:19:40 -318.585155 9.4717 BFGS: 139 16:19:40 -319.486655 9.5169 BFGS: 140 16:19:40 -320.400965 9.5570 BFGS: 141 16:19:40 -321.327481 9.5917 BFGS: 142 16:19:40 -322.265018 9.6218 BFGS: 143 16:19:41 -323.212605 9.6479 BFGS: 144 16:19:41 -324.165215 9.6732 BFGS: 145 16:19:41 -325.129927 9.6877 BFGS: 146 16:19:42 -326.095750 9.7071 BFGS: 147 16:19:42 -327.073989 9.7130 BFGS: 148 16:19:42 -328.056546 9.7180 BFGS: 149 16:19:42 -329.042672 9.7195 BFGS: 150 16:19:43 -330.033621 9.7174 BFGS: 151 16:19:43 -331.030928 9.7070 BFGS: 152 16:19:43 -332.030224 9.6939 BFGS: 153 16:19:44 -333.032673 9.6754 BFGS: 154 16:19:44 -334.036903 9.6510 BFGS: 155 16:19:45 -335.037230 9.6307 BFGS: 156 16:19:45 -336.043892 9.5963 BFGS: 157 16:19:45 -337.047929 9.5616 BFGS: 158 16:19:45 -338.052684 9.5198 BFGS: 159 16:19:46 -339.055798 9.4716 BFGS: 160 16:19:46 -340.053501 9.4257 BFGS: 161 16:19:46 -341.052791 9.3672 BFGS: 162 16:19:47 -342.047868 9.3009 BFGS: 163 16:19:47 -343.026359 9.2533 BFGS: 164 16:19:47 -344.015351 9.1724 BFGS: 165 16:19:47 -344.991116 9.1086 BFGS: 166 16:19:48 -345.963535 9.0239 BFGS: 167 16:19:48 -346.926914 8.9379 BFGS: 168 16:19:48 -347.884578 8.8426 BFGS: 169 16:19:48 -348.832667 8.7432 BFGS: 170 16:19:49 -349.772935 8.6348 BFGS: 171 16:19:49 -350.704299 8.5203 BFGS: 172 16:19:49 -351.618796 8.4067 BFGS: 173 16:19:50 -352.527996 8.2725 BFGS: 174 16:19:50 -353.421343 8.1380 BFGS: 175 16:19:50 -354.303893 7.9895 BFGS: 176 16:19:50 -355.171141 7.8339 BFGS: 177 16:19:51 -356.020970 7.6729 BFGS: 178 16:19:51 -356.857368 7.4946 BFGS: 179 16:19:51 -357.674245 7.3099 BFGS: 180 16:19:52 -358.473597 7.1099 BFGS: 181 16:19:52 -359.251723 6.8994 BFGS: 182 16:19:52 -360.008702 6.6733 BFGS: 183 16:19:53 -360.741714 6.4333 BFGS: 184 16:19:53 -361.449758 6.1756 BFGS: 185 16:19:54 -362.131143 5.9048 BFGS: 186 16:19:54 -362.781346 5.6091 BFGS: 187 16:19:55 -363.399451 5.2901 BFGS: 188 16:19:55 -363.980791 4.9503 BFGS: 189 16:19:56 -364.525623 4.5687 BFGS: 190 16:19:56 -365.024750 4.3981 BFGS: 191 16:19:56 -365.477937 4.6210 BFGS: 192 16:19:57 -365.872871 4.8411 BFGS: 193 16:19:57 -366.203310 5.0728 BFGS: 194 16:19:57 -366.441004 5.2959 BFGS: 195 16:19:57 -366.529305 5.2880 BFGS: 196 16:19:58 -366.730350 5.0246 BFGS: 197 16:19:58 -366.840999 4.8264 BFGS: 198 16:19:58 -366.920523 4.5611 BFGS: 199 16:19:58 -366.968068 4.3506 BFGS: 200 16:19:58 -366.990688 4.1120 BFGS: 201 16:19:59 -366.997832 4.0657 BFGS: 202 16:19:59 -367.005229 3.9603 BFGS: 203 16:19:59 -367.009684 3.9464 BFGS: 204 16:19:59 -367.030547 3.8833 BFGS: 205 16:20:00 -367.072964 3.8233 BFGS: 206 16:20:00 -367.189869 3.6934 BFGS: 207 16:20:00 -367.471145 3.4608 BFGS: 208 16:20:00 -368.139122 2.9851 BFGS: 209 16:20:01 -368.923209 2.8267 BFGS: 210 16:20:01 -369.611778 2.8623 BFGS: 211 16:20:01 -370.259557 2.8016 BFGS: 212 16:20:02 -370.866685 2.6816 BFGS: 213 16:20:02 -371.438540 2.5212 BFGS: 214 16:20:02 -371.969800 2.3309 BFGS: 215 16:20:03 -372.463429 2.1125 BFGS: 216 16:20:03 -372.914854 1.8676 BFGS: 217 16:20:03 -373.319078 1.5952 BFGS: 218 16:20:03 -373.669160 1.2907 BFGS: 219 16:20:04 -373.954212 0.9450 BFGS: 220 16:20:04 -374.156665 0.5341 BFGS: 221 16:20:04 -374.232082 0.0609 BFGS: 222 16:20:05 -374.233846 0.0252 BFGS: 223 16:20:05 -374.234217 0.0020 BFGS: 224 16:20:05 -374.234218 0.0010 BFGS: 225 16:20:05 -374.234218 0.0003 BFGS: 226 16:20:05 -374.234218 0.0001 BFGS: 227 16:20:06 -374.234218 0.0000 BFGS: 228 16:20:06 -374.234218 0.0000 BFGS: 229 16:20:06 -374.234218 0.0000 BFGS: 230 16:20:06 -374.234218 0.0000 Minimization converged after 230 steps. Maximum force component: 1.8874183599015752e-09 eV/Angstrom Maximum stress component: 4.809442166967338e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[3.32337901e-01 4.92804450e-32 1.55718729e-32] [6.67662099e-01 5.07608780e-32 7.22174213e-32] [4.35471234e-17 3.32337901e-01 9.72671505e-32] [4.35471234e-17 6.67662099e-01 4.08144456e-32] [4.35471234e-17 1.08184085e-32 3.32337901e-01] [4.35471234e-17 7.61027546e-32 6.67662099e-01] [8.32337901e-01 5.00000000e-01 5.00000000e-01] [1.67662099e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.32337901e-01 5.00000000e-01] [5.00000000e-01 1.67662099e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.32337901e-01] [5.00000000e-01 5.00000000e-01 1.67662099e-01] [3.36745252e-01 3.36745252e-01 3.36745252e-01] [6.63254748e-01 6.63254748e-01 3.36745252e-01] [6.63254748e-01 3.36745252e-01 6.63254748e-01] [3.36745252e-01 6.63254748e-01 6.63254748e-01] [3.36745252e-01 3.36745252e-01 6.63254748e-01] [6.63254748e-01 6.63254748e-01 6.63254748e-01] [3.36745252e-01 6.63254748e-01 3.36745252e-01] [6.63254748e-01 3.36745252e-01 3.36745252e-01] [8.36745252e-01 8.36745252e-01 8.36745252e-01] [1.63254748e-01 1.63254748e-01 8.36745252e-01] [1.63254748e-01 8.36745252e-01 1.63254748e-01] [8.36745252e-01 1.63254748e-01 1.63254748e-01] [8.36745252e-01 8.36745252e-01 1.63254748e-01] [1.63254748e-01 1.63254748e-01 1.63254748e-01] [8.36745252e-01 1.63254748e-01 8.36745252e-01] [1.63254748e-01 8.36745252e-01 8.36745252e-01] [4.35471234e-17 4.26436504e-84 5.83069177e-64] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 6.67996117e-01 6.67996117e-01] [4.35471234e-17 3.32003883e-01 6.67996117e-01] [0.00000000e+00 6.67996117e-01 3.32003883e-01] [0.00000000e+00 3.32003883e-01 3.32003883e-01] [6.67996117e-01 0.00000000e+00 6.67996117e-01] [6.67996117e-01 1.40236183e-31 3.32003883e-01] [3.32003883e-01 9.42691348e-32 6.67996117e-01] [3.32003883e-01 0.00000000e+00 3.32003883e-01] [6.67996117e-01 6.67996117e-01 1.23431487e-31] [3.32003883e-01 6.67996117e-01 2.19160111e-31] [6.67996117e-01 3.32003883e-01 6.07961646e-32] [3.32003883e-01 3.32003883e-01 6.75753541e-32] [5.00000000e-01 1.67996117e-01 1.67996117e-01] [5.00000000e-01 8.32003883e-01 1.67996117e-01] [5.00000000e-01 1.67996117e-01 8.32003883e-01] [5.00000000e-01 8.32003883e-01 8.32003883e-01] [1.67996117e-01 5.00000000e-01 1.67996117e-01] [1.67996117e-01 5.00000000e-01 8.32003883e-01] [8.32003883e-01 5.00000000e-01 1.67996117e-01] [8.32003883e-01 5.00000000e-01 8.32003883e-01] [1.67996117e-01 1.67996117e-01 5.00000000e-01] [8.32003883e-01 1.67996117e-01 5.00000000e-01] [1.67996117e-01 8.32003883e-01 5.00000000e-01] [8.32003883e-01 8.32003883e-01 5.00000000e-01]] cellpar = Cell([[8.338171316017862, 5.79240786318886e-31, 8.348869480184388e-31], [2.6324351470553426e-31, 8.338171316017862, -6.098248313924946e-20], [2.4762969345322096e-31, -6.098248313815161e-20, 8.338171316017862]]) forces = [[-1.88741836e-09 -2.74069057e-31 -1.88983998e-40] [ 1.88741836e-09 -8.22207171e-31 4.11103586e-31] [ 1.37034529e-31 -1.88741836e-09 1.35298520e-29] [ 4.11103586e-31 1.88741836e-09 -1.35298520e-29] [-2.74069057e-31 1.42150246e-29 -1.88741836e-09] [ 2.74069057e-31 -1.33928174e-29 1.88741836e-09] [-1.88741836e-09 2.74069057e-31 2.74069057e-31] [ 1.88741836e-09 2.74069057e-31 -8.22207171e-31] [ 2.74069057e-31 -1.88741836e-09 1.40779901e-29] [-8.22207171e-31 1.88741836e-09 -1.35298520e-29] [ 2.74069057e-31 1.40779901e-29 -1.88741836e-09] [ 2.74069057e-31 -1.46261282e-29 1.88741836e-09] [ 6.00262264e-10 6.00262264e-10 6.00262264e-10] [-6.00262264e-10 -6.00262264e-10 6.00262264e-10] [-6.00262264e-10 6.00262264e-10 -6.00262264e-10] [ 6.00262264e-10 -6.00262264e-10 -6.00262264e-10] [ 6.00262264e-10 6.00262264e-10 -6.00262264e-10] [-6.00262264e-10 -6.00262264e-10 -6.00262264e-10] [ 6.00262264e-10 -6.00262264e-10 6.00262264e-10] [-6.00262264e-10 6.00262264e-10 6.00262264e-10] [ 6.00262264e-10 6.00262264e-10 6.00262264e-10] [-6.00262264e-10 -6.00262264e-10 6.00262264e-10] [-6.00262264e-10 6.00262264e-10 -6.00262264e-10] [ 6.00262264e-10 -6.00262264e-10 -6.00262264e-10] [ 6.00262264e-10 6.00262264e-10 -6.00262264e-10] [-6.00262264e-10 -6.00262264e-10 -6.00262264e-10] [ 6.00262264e-10 -6.00262264e-10 6.00262264e-10] [-6.00262264e-10 6.00262264e-10 6.00262264e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.71293161e-32 -6.57818303e-11 -6.57818303e-11] [ 1.23181175e-43 6.57818303e-11 -6.57818303e-11] [-1.23181175e-43 -6.57818303e-11 6.57818303e-11] [ 4.03040108e-42 6.57818303e-11 6.57818303e-11] [-6.57818303e-11 5.15364046e-31 -6.57818303e-11] [-6.57818303e-11 -4.81105413e-31 6.57818303e-11] [ 6.57818303e-11 4.81105413e-31 -6.57818303e-11] [ 6.57818303e-11 -4.81105413e-31 6.57818303e-11] [-6.57818303e-11 -6.57818303e-11 4.89670072e-31] [ 6.57818303e-11 -6.57818303e-11 4.81105413e-31] [-6.57818303e-11 6.57818303e-11 -4.81105413e-31] [ 6.57818303e-11 6.57818303e-11 -4.81105413e-31] [-4.03040108e-42 -6.57818303e-11 -6.57818303e-11] [ 1.23181175e-43 6.57818303e-11 -6.57818303e-11] [-1.23181175e-43 -6.57818303e-11 6.57818303e-11] [ 4.03040108e-42 6.57818303e-11 6.57818303e-11] [-6.57818303e-11 4.81105413e-31 -6.57818303e-11] [-6.57818303e-11 -4.81105413e-31 6.57818303e-11] [ 6.57818303e-11 4.81105413e-31 -6.57818303e-11] [ 6.57818303e-11 -4.81105413e-31 6.57818303e-11] [-6.57818303e-11 -6.57818303e-11 4.81105413e-31] [ 6.57818303e-11 -6.57818303e-11 4.81105413e-31] [-6.57818303e-11 6.57818303e-11 -4.81105413e-31] [ 6.57818303e-11 6.57818303e-11 -4.81105413e-31]] stress = [ 4.80944217e-11 4.80944217e-11 4.80944217e-11 -1.32343169e-27 2.36383723e-33 -2.87510281e-49] energy per atom = -6.930263300928387 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0