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 13:43:21 -199.460309 5.9933 BFGS: 1 13:43:22 -203.066470 6.0501 BFGS: 2 13:43:22 -207.157486 6.0977 BFGS: 3 13:43:23 -211.847039 6.1260 BFGS: 4 13:43:23 -217.259955 6.1217 BFGS: 5 13:43:24 -223.506527 6.0611 BFGS: 6 13:43:24 -230.636257 5.9022 BFGS: 7 13:43:25 -237.507316 5.6228 BFGS: 8 13:43:25 -243.424410 5.2261 BFGS: 9 13:43:26 -248.276236 4.7083 BFGS: 10 13:43:27 -251.948306 4.0781 BFGS: 11 13:43:27 -254.495826 3.3888 BFGS: 12 13:43:28 -256.319218 2.7394 BFGS: 13 13:43:29 -257.979836 3.3577 BFGS: 14 13:43:29 -259.629127 4.4519 BFGS: 15 13:43:30 -261.203930 5.1078 BFGS: 16 13:43:31 -262.540252 5.2414 BFGS: 17 13:43:31 -263.611489 4.9092 BFGS: 18 13:43:32 -264.546337 4.3374 BFGS: 19 13:43:33 -265.414149 3.7244 BFGS: 20 13:43:33 -266.220959 3.1628 BFGS: 21 13:43:34 -266.966580 2.6788 BFGS: 22 13:43:35 -267.659913 2.2677 BFGS: 23 13:43:35 -268.313604 1.9711 BFGS: 24 13:43:36 -268.938545 2.0793 BFGS: 25 13:43:36 -269.544302 2.1775 BFGS: 26 13:43:36 -270.136904 2.2676 BFGS: 27 13:43:37 -270.720735 2.3512 BFGS: 28 13:43:37 -271.300430 2.4408 BFGS: 29 13:43:38 -271.875681 2.5146 BFGS: 30 13:43:39 -272.450908 2.5906 BFGS: 31 13:43:39 -273.023643 2.6586 BFGS: 32 13:43:40 -273.597879 2.7274 BFGS: 33 13:43:40 -274.172582 2.7930 BFGS: 34 13:43:41 -274.747761 2.8573 BFGS: 35 13:43:41 -275.323329 2.9203 BFGS: 36 13:43:42 -275.899165 2.9823 BFGS: 37 13:43:42 -276.474096 3.0435 BFGS: 38 13:43:43 -277.047271 3.1051 BFGS: 39 13:43:43 -277.617064 3.1681 BFGS: 40 13:43:44 -278.180947 3.2334 BFGS: 41 13:43:44 -278.735389 3.3017 BFGS: 42 13:43:45 -279.275666 3.3741 BFGS: 43 13:43:45 -279.795711 3.4511 BFGS: 44 13:43:46 -280.288375 3.5333 BFGS: 45 13:43:46 -280.747149 3.6202 BFGS: 46 13:43:47 -281.171228 3.7090 BFGS: 47 13:43:47 -281.571695 3.7948 BFGS: 48 13:43:48 -281.962437 3.8744 BFGS: 49 13:43:48 -282.348503 3.9479 BFGS: 50 13:43:49 -282.731291 4.0164 BFGS: 51 13:43:49 -283.110894 4.0811 BFGS: 52 13:43:50 -283.487122 4.1429 BFGS: 53 13:43:50 -283.859982 4.2026 BFGS: 54 13:43:51 -284.230092 4.2608 BFGS: 55 13:43:51 -284.620686 4.3214 BFGS: 56 13:43:52 -285.049260 4.3968 BFGS: 57 13:43:53 -285.513996 4.4699 BFGS: 58 13:43:54 -285.954332 4.5394 BFGS: 59 13:43:54 -286.372230 4.6050 BFGS: 60 13:43:55 -286.775353 4.6686 BFGS: 61 13:43:56 -287.170842 4.7272 BFGS: 62 13:43:57 -287.560888 4.7821 BFGS: 63 13:43:58 -287.954228 4.8343 BFGS: 64 13:43:59 -288.344306 4.8830 BFGS: 65 13:44:00 -288.747101 4.9298 BFGS: 66 13:44:01 -289.131367 4.9738 BFGS: 67 13:44:01 -289.594243 5.0110 BFGS: 68 13:44:02 -290.052427 5.0431 BFGS: 69 13:44:02 -290.495991 5.0727 BFGS: 70 13:44:02 -290.946095 5.0979 BFGS: 71 13:44:03 -291.377968 5.1235 BFGS: 72 13:44:03 -291.848150 5.1391 BFGS: 73 13:44:04 -292.255028 5.1711 BFGS: 74 13:44:04 -292.776131 5.1748 BFGS: 75 13:44:05 -293.341526 5.1566 BFGS: 76 13:44:05 -293.820813 5.1540 BFGS: 77 13:44:06 -294.341970 5.1271 BFGS: 78 13:44:06 -294.775313 5.1242 BFGS: 79 13:44:07 -295.293177 5.0758 BFGS: 80 13:44:07 -295.713052 5.0619 BFGS: 81 13:44:08 -296.183810 5.0016 BFGS: 82 13:44:08 -296.577943 4.9731 BFGS: 83 13:44:09 -296.969085 4.9080 BFGS: 84 13:44:09 -297.315026 4.9050 BFGS: 85 13:44:09 -297.673364 4.8934 BFGS: 86 13:44:10 -298.004078 4.8673 BFGS: 87 13:44:11 -298.254931 4.8466 BFGS: 88 13:44:11 -298.444806 4.9113 BFGS: 89 13:44:12 -298.628687 5.0249 BFGS: 90 13:44:13 -298.774768 5.1507 BFGS: 91 13:44:13 -298.892958 5.2521 BFGS: 92 13:44:14 -299.002711 5.3278 BFGS: 93 13:44:14 -299.118303 5.3987 BFGS: 94 13:44:14 -299.258515 5.4660 BFGS: 95 13:44:15 -299.437049 5.5317 BFGS: 96 13:44:15 -299.661195 5.5958 BFGS: 97 13:44:16 -299.933527 5.6580 BFGS: 98 13:44:16 -300.253664 5.7185 BFGS: 99 13:44:17 -300.620164 5.7787 BFGS: 100 13:44:17 -301.028929 5.8349 BFGS: 101 13:44:18 -301.475664 5.8885 BFGS: 102 13:44:19 -301.955433 5.9388 BFGS: 103 13:44:19 -302.462562 5.9851 BFGS: 104 13:44:20 -302.990813 6.0282 BFGS: 105 13:44:20 -303.532746 6.0636 BFGS: 106 13:44:21 -304.078509 6.0911 BFGS: 107 13:44:21 -304.616950 6.1095 BFGS: 108 13:44:22 -305.135101 6.1180 BFGS: 109 13:44:22 -305.614828 6.1094 BFGS: 110 13:44:23 -306.032642 6.0836 BFGS: 111 13:44:24 -306.363890 6.0386 BFGS: 112 13:44:24 -306.599329 5.9778 BFGS: 113 13:44:24 -306.785427 5.9163 BFGS: 114 13:44:25 -306.909024 5.8372 BFGS: 115 13:44:26 -307.011909 6.0969 BFGS: 116 13:44:26 -307.066447 6.5174 BFGS: 117 13:44:27 -307.087346 6.6474 BFGS: 118 13:44:27 -307.120351 6.8717 BFGS: 119 13:44:28 -307.146501 6.9889 BFGS: 120 13:44:28 -307.237735 7.2388 BFGS: 121 13:44:29 -307.395585 7.4870 BFGS: 122 13:44:29 -307.636620 7.7133 BFGS: 123 13:44:30 -307.964011 7.9172 BFGS: 124 13:44:31 -308.371257 8.1005 BFGS: 125 13:44:31 -308.849015 8.2656 BFGS: 126 13:44:31 -309.387977 8.4149 BFGS: 127 13:44:32 -309.980513 8.5542 BFGS: 128 13:44:32 -310.617254 8.6777 BFGS: 129 13:44:33 -311.293686 8.7908 BFGS: 130 13:44:34 -312.005211 8.8944 BFGS: 131 13:44:35 -312.747743 8.9894 BFGS: 132 13:44:35 -313.517932 9.0764 BFGS: 133 13:44:35 -314.312550 9.1567 BFGS: 134 13:44:35 -315.129807 9.2298 BFGS: 135 13:44:35 -315.966764 9.2973 BFGS: 136 13:44:36 -316.822585 9.3580 BFGS: 137 13:44:36 -317.695206 9.4138 BFGS: 138 13:44:37 -318.583096 9.4631 BFGS: 139 13:44:37 -319.484530 9.5081 BFGS: 140 13:44:38 -320.398765 9.5481 BFGS: 141 13:44:38 -321.325205 9.5827 BFGS: 142 13:44:39 -322.262656 9.6127 BFGS: 143 13:44:39 -323.210142 9.6387 BFGS: 144 13:44:39 -324.162642 9.6640 BFGS: 145 13:44:40 -325.127251 9.6783 BFGS: 146 13:44:40 -326.092947 9.6977 BFGS: 147 13:44:41 -327.071088 9.7036 BFGS: 148 13:44:41 -328.053522 9.7085 BFGS: 149 13:44:41 -329.039518 9.7101 BFGS: 150 13:44:42 -330.030343 9.7079 BFGS: 151 13:44:42 -331.027528 9.6975 BFGS: 152 13:44:42 -332.026694 9.6843 BFGS: 153 13:44:43 -333.029014 9.6658 BFGS: 154 13:44:43 -334.033100 9.6415 BFGS: 155 13:44:44 -335.033268 9.6213 BFGS: 156 13:44:44 -336.039805 9.5868 BFGS: 157 13:44:45 -337.043700 9.5522 BFGS: 158 13:44:45 -338.048318 9.5104 BFGS: 159 13:44:46 -339.051284 9.4622 BFGS: 160 13:44:46 -340.048834 9.4165 BFGS: 161 13:44:46 -341.047989 9.3580 BFGS: 162 13:44:47 -342.042896 9.2918 BFGS: 163 13:44:47 -343.021208 9.2444 BFGS: 164 13:44:48 -344.010089 9.1635 BFGS: 165 13:44:48 -344.985704 9.0998 BFGS: 166 13:44:48 -345.957990 9.0153 BFGS: 167 13:44:49 -346.921249 8.9294 BFGS: 168 13:44:49 -347.878788 8.8343 BFGS: 169 13:44:50 -348.826759 8.7350 BFGS: 170 13:44:50 -349.766915 8.6268 BFGS: 171 13:44:50 -350.698156 8.5126 BFGS: 172 13:44:50 -351.612532 8.3991 BFGS: 173 13:44:50 -352.521653 8.2652 BFGS: 174 13:44:51 -353.414906 8.1309 BFGS: 175 13:44:51 -354.297382 7.9827 BFGS: 176 13:44:51 -355.164551 7.8274 BFGS: 177 13:44:51 -356.014311 7.6667 BFGS: 178 13:44:52 -356.850667 7.4887 BFGS: 179 13:44:52 -357.667502 7.3044 BFGS: 180 13:44:52 -358.466830 7.1047 BFGS: 181 13:44:53 -359.244943 6.8947 BFGS: 182 13:44:53 -360.001926 6.6690 BFGS: 183 13:44:54 -360.734957 6.4295 BFGS: 184 13:44:54 -361.443038 6.1723 BFGS: 185 13:44:55 -362.124475 5.9020 BFGS: 186 13:44:55 -362.774759 5.6071 BFGS: 187 13:44:55 -363.392970 5.2887 BFGS: 188 13:44:56 -363.974445 4.9497 BFGS: 189 13:44:56 -364.519458 4.5691 BFGS: 190 13:44:56 -365.018806 4.3982 BFGS: 191 13:44:57 -365.472278 4.6211 BFGS: 192 13:44:57 -365.867570 4.8411 BFGS: 193 13:44:57 -366.198497 5.0726 BFGS: 194 13:44:58 -366.437113 5.2956 BFGS: 195 13:44:58 -366.525998 5.2904 BFGS: 196 13:44:59 -366.727673 5.0267 BFGS: 197 13:44:59 -366.836666 4.8295 BFGS: 198 13:45:00 -366.915498 4.5639 BFGS: 199 13:45:00 -366.962990 4.3538 BFGS: 200 13:45:01 -366.985747 4.1150 BFGS: 201 13:45:01 -366.992982 4.0696 BFGS: 202 13:45:02 -367.000207 3.9671 BFGS: 203 13:45:03 -367.004354 3.9564 BFGS: 204 13:45:03 -367.024014 3.9035 BFGS: 205 13:45:04 -367.063838 3.8564 BFGS: 206 13:45:04 -367.174098 3.7492 BFGS: 207 13:45:04 -367.440171 3.5501 BFGS: 208 13:45:05 -368.076481 3.1232 BFGS: 209 13:45:06 -368.838156 2.8192 BFGS: 210 13:45:06 -369.530839 2.8616 BFGS: 211 13:45:07 -370.191275 2.8055 BFGS: 212 13:45:07 -370.814585 2.6871 BFGS: 213 13:45:08 -371.401319 2.5271 BFGS: 214 13:45:08 -371.952880 2.3317 BFGS: 215 13:45:08 -372.464698 2.1062 BFGS: 216 13:45:08 -372.932438 1.8520 BFGS: 217 13:45:09 -373.350371 1.5669 BFGS: 218 13:45:09 -373.710191 1.2451 BFGS: 219 13:45:09 -373.998226 0.8738 BFGS: 220 13:45:09 -374.189973 0.4161 BFGS: 221 13:45:10 -374.232666 0.0532 BFGS: 222 13:45:10 -374.233990 0.0198 BFGS: 223 13:45:10 -374.234218 0.0010 BFGS: 224 13:45:11 -374.234218 0.0002 BFGS: 225 13:45:11 -374.234218 0.0000 BFGS: 226 13:45:11 -374.234218 0.0000 BFGS: 227 13:45:12 -374.234218 0.0000 BFGS: 228 13:45:12 -374.234218 0.0000 Minimization converged after 228 steps. Maximum force component: 1.6440755572988527e-10 eV/Angstrom Maximum stress component: 6.421817182017011e-12 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 0.00000000e+00 0.00000000e+00] [6.67662099e-01 0.00000000e+00 0.00000000e+00] [4.35471234e-17 3.32337901e-01 1.87553728e-32] [4.35471234e-17 6.67662099e-01 0.00000000e+00] [4.35471234e-17 0.00000000e+00 3.32337901e-01] [4.35471234e-17 0.00000000e+00 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 1.45767294e-63 2.91534588e-64] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.60467596e-31 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 3.25216316e-32 6.67996117e-01] [6.67996117e-01 8.63393886e-32 3.32003883e-01] [3.32003883e-01 0.00000000e+00 6.67996117e-01] [3.32003883e-01 1.22880029e-32 3.32003883e-01] [6.67996117e-01 6.67996117e-01 0.00000000e+00] [3.32003883e-01 6.67996117e-01 1.21863728e-31] [6.67996117e-01 3.32003883e-01 0.00000000e+00] [3.32003883e-01 3.32003883e-01 0.00000000e+00] [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([[8.338171316009001, 2.9651707518218553e-31, 4.498713927167271e-31], [2.5440722577696544e-31, 8.338171316009001, 6.927405254068544e-18], [2.2748973884765148e-31, 6.927405254068408e-18, 8.338171316009001]]) forces = [[-1.64407556e-10 1.64441434e-30 8.22207172e-31] [ 1.64407556e-10 -5.48138114e-31 8.22207172e-31] [ 8.22207172e-31 -1.64407556e-10 -1.34946419e-28] [ 2.74069057e-31 1.64407556e-10 1.35494557e-28] [ 1.37034529e-30 -1.36042695e-28 -1.64407556e-10] [-1.09627623e-30 1.36864902e-28 1.64407556e-10] [-1.64407556e-10 1.09627623e-30 5.48138114e-31] [ 1.64407556e-10 -5.48138114e-31 5.48138114e-31] [ 5.48138114e-31 -1.64407556e-10 -1.35494557e-28] [ 5.48138114e-31 1.64407556e-10 1.35494557e-28] [ 1.09627623e-30 -1.38235247e-28 -1.64407556e-10] [-1.09627623e-30 1.37138971e-28 1.64407556e-10] [ 1.34605431e-10 1.34605431e-10 1.34605431e-10] [-1.34605431e-10 -1.34605431e-10 1.34605431e-10] [-1.34605431e-10 1.34605431e-10 -1.34605431e-10] [ 1.34605431e-10 -1.34605431e-10 -1.34605431e-10] [ 1.34605431e-10 1.34605431e-10 -1.34605431e-10] [-1.34605431e-10 -1.34605431e-10 -1.34605431e-10] [ 1.34605431e-10 -1.34605431e-10 1.34605431e-10] [-1.34605431e-10 1.34605431e-10 1.34605431e-10] [ 1.34605431e-10 1.34605431e-10 1.34605431e-10] [-1.34605431e-10 -1.34605431e-10 1.34605431e-10] [-1.34605431e-10 1.34605431e-10 -1.34605431e-10] [ 1.34605431e-10 -1.34605431e-10 -1.34605431e-10] [ 1.34605431e-10 1.34605431e-10 -1.34605431e-10] [-1.34605431e-10 -1.34605431e-10 -1.34605431e-10] [ 1.34605431e-10 -1.34605431e-10 1.34605431e-10] [-1.34605431e-10 1.34605431e-10 1.34605431e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.02775896e-31 7.72490788e-11 7.72490788e-11] [ 2.14116451e-31 -7.72490788e-11 7.72490788e-11] [-2.74069057e-31 7.72490788e-11 -7.72490788e-11] [ 3.42586321e-32 -7.72490788e-11 -7.72490788e-11] [ 7.72490788e-11 6.40933747e-29 7.72490788e-11] [ 7.72490788e-11 -6.39477755e-29 -7.72490788e-11] [-7.72490788e-11 6.38706936e-29 7.72490788e-11] [-7.72490788e-11 -6.41276333e-29 -7.72490788e-11] [ 7.72490788e-11 7.72490788e-11 6.40762454e-29] [-7.72490788e-11 7.72490788e-11 6.45216076e-29] [ 7.72490788e-11 -7.72490788e-11 -6.44702196e-29] [-7.72490788e-11 -7.72490788e-11 -6.41276333e-29] [ 4.46453967e-42 7.72490788e-11 7.72490788e-11] [ 2.74069057e-31 -7.72490788e-11 7.72490788e-11] [-2.74069057e-31 7.72490788e-11 -7.72490788e-11] [-4.46453967e-42 -7.72490788e-11 -7.72490788e-11] [ 7.72490788e-11 6.41790213e-29 7.72490788e-11] [ 7.72490788e-11 -6.39049522e-29 -7.72490788e-11] [-7.72490788e-11 6.39049522e-29 7.72490788e-11] [-7.72490788e-11 -6.41790213e-29 -7.72490788e-11] [ 7.72490788e-11 7.72490788e-11 6.41790213e-29] [-7.72490788e-11 7.72490788e-11 6.44530903e-29] [ 7.72490788e-11 -7.72490788e-11 -6.44530903e-29] [-7.72490788e-11 -7.72490788e-11 -6.41790213e-29]] stress = [ 6.42181718e-12 6.42181718e-12 6.42181718e-12 -1.09217823e-29 -9.45534892e-34 3.66373432e-51] energy per atom = -6.930263300928429 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0