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 12:27:06 -199.460309 5.993304 BFGS: 1 12:27:06 -203.066470 6.050106 BFGS: 2 12:27:07 -207.157486 6.097732 BFGS: 3 12:27:07 -211.847039 6.126030 BFGS: 4 12:27:07 -217.259955 6.121723 BFGS: 5 12:27:08 -223.506527 6.061066 BFGS: 6 12:27:08 -230.636257 5.902236 BFGS: 7 12:27:08 -237.507316 5.622800 BFGS: 8 12:27:08 -243.424410 5.226097 BFGS: 9 12:27:09 -248.276236 4.708279 BFGS: 10 12:27:09 -251.948306 4.078099 BFGS: 11 12:27:09 -254.495826 3.388799 BFGS: 12 12:27:09 -256.319218 2.739418 BFGS: 13 12:27:09 -257.979836 3.357692 BFGS: 14 12:27:10 -259.629127 4.451929 BFGS: 15 12:27:10 -261.203930 5.107837 BFGS: 16 12:27:10 -262.540252 5.241450 BFGS: 17 12:27:11 -263.611489 4.909210 BFGS: 18 12:27:11 -264.546337 4.337362 BFGS: 19 12:27:11 -265.414149 3.724392 BFGS: 20 12:27:12 -266.220959 3.162825 BFGS: 21 12:27:12 -266.966580 2.678763 BFGS: 22 12:27:12 -267.659913 2.267655 BFGS: 23 12:27:13 -268.313604 1.971090 BFGS: 24 12:27:13 -268.938545 2.079264 BFGS: 25 12:27:13 -269.544302 2.177466 BFGS: 26 12:27:14 -270.136904 2.267576 BFGS: 27 12:27:14 -270.720735 2.351174 BFGS: 28 12:27:14 -271.300430 2.440785 BFGS: 29 12:27:15 -271.875681 2.514644 BFGS: 30 12:27:15 -272.450908 2.590629 BFGS: 31 12:27:16 -273.023643 2.658647 BFGS: 32 12:27:16 -273.597879 2.727370 BFGS: 33 12:27:16 -274.172582 2.792984 BFGS: 34 12:27:17 -274.747761 2.857294 BFGS: 35 12:27:17 -275.323329 2.920343 BFGS: 36 12:27:18 -275.899165 2.982264 BFGS: 37 12:27:18 -276.474096 3.043487 BFGS: 38 12:27:18 -277.047271 3.105119 BFGS: 39 12:27:19 -277.617064 3.168128 BFGS: 40 12:27:19 -278.180947 3.233383 BFGS: 41 12:27:19 -278.735389 3.301740 BFGS: 42 12:27:19 -279.275666 3.374055 BFGS: 43 12:27:19 -279.795711 3.451112 BFGS: 44 12:27:19 -280.288375 3.533346 BFGS: 45 12:27:20 -280.747149 3.620193 BFGS: 46 12:27:20 -281.171228 3.708992 BFGS: 47 12:27:20 -281.571695 3.794808 BFGS: 48 12:27:20 -281.962437 3.874389 BFGS: 49 12:27:20 -282.348503 3.947901 BFGS: 50 12:27:20 -282.731291 4.016431 BFGS: 51 12:27:20 -283.110894 4.081119 BFGS: 52 12:27:20 -283.487122 4.142928 BFGS: 53 12:27:20 -283.859982 4.202609 BFGS: 54 12:27:21 -284.230092 4.260763 BFGS: 55 12:27:21 -284.620686 4.321426 BFGS: 56 12:27:21 -285.049260 4.396774 BFGS: 57 12:27:21 -285.513996 4.469883 BFGS: 58 12:27:21 -285.954332 4.539386 BFGS: 59 12:27:21 -286.372230 4.605010 BFGS: 60 12:27:21 -286.775353 4.668599 BFGS: 61 12:27:21 -287.170842 4.727249 BFGS: 62 12:27:21 -287.560888 4.782142 BFGS: 63 12:27:22 -287.954228 4.834263 BFGS: 64 12:27:22 -288.344306 4.882952 BFGS: 65 12:27:23 -288.747101 4.929805 BFGS: 66 12:27:23 -289.131367 4.973778 BFGS: 67 12:27:24 -289.594243 5.011008 BFGS: 68 12:27:24 -290.052427 5.043091 BFGS: 69 12:27:24 -290.495991 5.072720 BFGS: 70 12:27:25 -290.946095 5.097885 BFGS: 71 12:27:25 -291.377968 5.123522 BFGS: 72 12:27:26 -291.848150 5.139091 BFGS: 73 12:27:26 -292.255028 5.171079 BFGS: 74 12:27:26 -292.776131 5.174826 BFGS: 75 12:27:26 -293.341526 5.156553 BFGS: 76 12:27:27 -293.820813 5.153956 BFGS: 77 12:27:27 -294.341970 5.127052 BFGS: 78 12:27:27 -294.775314 5.124156 BFGS: 79 12:27:28 -295.293177 5.075771 BFGS: 80 12:27:28 -295.713052 5.061862 BFGS: 81 12:27:29 -296.183810 5.001581 BFGS: 82 12:27:29 -296.577944 4.973116 BFGS: 83 12:27:29 -296.969084 4.908001 BFGS: 84 12:27:29 -297.315025 4.904961 BFGS: 85 12:27:30 -297.673365 4.893355 BFGS: 86 12:27:30 -298.004088 4.867311 BFGS: 87 12:27:31 -298.254953 4.846633 BFGS: 88 12:27:31 -298.444809 4.911273 BFGS: 89 12:27:31 -298.628666 5.024913 BFGS: 90 12:27:32 -298.774752 5.150736 BFGS: 91 12:27:32 -298.892939 5.252070 BFGS: 92 12:27:32 -299.002689 5.327862 BFGS: 93 12:27:33 -299.118282 5.398704 BFGS: 94 12:27:33 -299.258494 5.465980 BFGS: 95 12:27:33 -299.437022 5.531695 BFGS: 96 12:27:34 -299.661158 5.595786 BFGS: 97 12:27:34 -299.933474 5.658070 BFGS: 98 12:27:34 -300.253591 5.718479 BFGS: 99 12:27:35 -300.620067 5.778692 BFGS: 100 12:27:35 -301.028805 5.834938 BFGS: 101 12:27:35 -301.475510 5.888513 BFGS: 102 12:27:36 -301.955248 5.938838 BFGS: 103 12:27:36 -302.462347 5.985152 BFGS: 104 12:27:36 -302.990572 6.028267 BFGS: 105 12:27:37 -303.532483 6.063641 BFGS: 106 12:27:37 -304.078234 6.091115 BFGS: 107 12:27:37 -304.616679 6.109583 BFGS: 108 12:27:38 -305.134853 6.118051 BFGS: 109 12:27:38 -305.614636 6.109486 BFGS: 110 12:27:39 -306.032546 6.083696 BFGS: 111 12:27:39 -306.363932 6.038733 BFGS: 112 12:27:40 -306.599505 5.977954 BFGS: 113 12:27:40 -306.785642 5.916501 BFGS: 114 12:27:40 -306.909395 5.837426 BFGS: 115 12:27:40 -307.012364 6.096093 BFGS: 116 12:27:40 -307.067141 6.516484 BFGS: 117 12:27:40 -307.088379 6.648106 BFGS: 118 12:27:41 -307.121452 6.874629 BFGS: 119 12:27:41 -307.147299 6.990811 BFGS: 120 12:27:41 -307.239023 7.242458 BFGS: 121 12:27:41 -307.396905 7.491163 BFGS: 122 12:27:42 -307.638022 7.717889 BFGS: 123 12:27:42 -307.965494 7.922227 BFGS: 124 12:27:42 -308.372807 8.105929 BFGS: 125 12:27:43 -308.850613 8.271389 BFGS: 126 12:27:43 -309.389612 8.420947 BFGS: 127 12:27:43 -309.982179 8.560602 BFGS: 128 12:27:44 -310.618945 8.684329 BFGS: 129 12:27:44 -311.295398 8.797769 BFGS: 130 12:27:45 -312.006943 8.901585 BFGS: 131 12:27:45 -312.749499 8.996768 BFGS: 132 12:27:45 -313.519716 9.084068 BFGS: 133 12:27:46 -314.314367 9.164571 BFGS: 134 12:27:46 -315.131660 9.237783 BFGS: 135 12:27:46 -315.968661 9.305445 BFGS: 136 12:27:46 -316.824529 9.366341 BFGS: 137 12:27:47 -317.697204 9.422305 BFGS: 138 12:27:47 -318.585155 9.471730 BFGS: 139 12:27:47 -319.486655 9.516865 BFGS: 140 12:27:48 -320.400965 9.557019 BFGS: 141 12:27:48 -321.327481 9.591742 BFGS: 142 12:27:48 -322.265018 9.621781 BFGS: 143 12:27:48 -323.212605 9.647904 BFGS: 144 12:27:49 -324.165215 9.673224 BFGS: 145 12:27:49 -325.129927 9.687665 BFGS: 146 12:27:49 -326.095750 9.707051 BFGS: 147 12:27:49 -327.073989 9.713016 BFGS: 148 12:27:49 -328.056546 9.717971 BFGS: 149 12:27:50 -329.042672 9.719544 BFGS: 150 12:27:50 -330.033621 9.717375 BFGS: 151 12:27:50 -331.030928 9.707009 BFGS: 152 12:27:50 -332.030224 9.693876 BFGS: 153 12:27:51 -333.032673 9.675355 BFGS: 154 12:27:51 -334.036903 9.650988 BFGS: 155 12:27:51 -335.037230 9.630742 BFGS: 156 12:27:51 -336.043892 9.596261 BFGS: 157 12:27:52 -337.047929 9.561633 BFGS: 158 12:27:52 -338.052684 9.519822 BFGS: 159 12:27:52 -339.055798 9.471568 BFGS: 160 12:27:52 -340.053501 9.425718 BFGS: 161 12:27:52 -341.052791 9.367166 BFGS: 162 12:27:52 -342.047868 9.300913 BFGS: 163 12:27:53 -343.026359 9.253328 BFGS: 164 12:27:53 -344.015351 9.172400 BFGS: 165 12:27:53 -344.991116 9.108574 BFGS: 166 12:27:53 -345.963535 9.023856 BFGS: 167 12:27:53 -346.926914 8.937896 BFGS: 168 12:27:54 -347.884578 8.842622 BFGS: 169 12:27:54 -348.832667 8.743172 BFGS: 170 12:27:54 -349.772935 8.634781 BFGS: 171 12:27:54 -350.704299 8.520349 BFGS: 172 12:27:54 -351.618796 8.406679 BFGS: 173 12:27:54 -352.527996 8.272520 BFGS: 174 12:27:54 -353.421343 8.138010 BFGS: 175 12:27:55 -354.303893 7.989529 BFGS: 176 12:27:55 -355.171141 7.833893 BFGS: 177 12:27:55 -356.020970 7.672909 BFGS: 178 12:27:55 -356.857368 7.494593 BFGS: 179 12:27:55 -357.674245 7.309901 BFGS: 180 12:27:56 -358.473597 7.109884 BFGS: 181 12:27:56 -359.251723 6.899435 BFGS: 182 12:27:56 -360.008702 6.673274 BFGS: 183 12:27:56 -360.741714 6.433277 BFGS: 184 12:27:56 -361.449758 6.175605 BFGS: 185 12:27:57 -362.131143 5.904758 BFGS: 186 12:27:57 -362.781346 5.609146 BFGS: 187 12:27:57 -363.399451 5.290112 BFGS: 188 12:27:57 -363.980791 4.950293 BFGS: 189 12:27:58 -364.525623 4.568717 BFGS: 190 12:27:58 -365.024750 4.398064 BFGS: 191 12:27:58 -365.477937 4.621015 BFGS: 192 12:27:58 -365.872871 4.841119 BFGS: 193 12:27:59 -366.203310 5.072773 BFGS: 194 12:27:59 -366.441004 5.295888 BFGS: 195 12:27:59 -366.529305 5.288011 BFGS: 196 12:27:59 -366.730350 5.024609 BFGS: 197 12:27:59 -366.840999 4.826388 BFGS: 198 12:28:00 -366.920523 4.561096 BFGS: 199 12:28:00 -366.968068 4.350587 BFGS: 200 12:28:01 -366.990688 4.111979 BFGS: 201 12:28:01 -366.997832 4.065726 BFGS: 202 12:28:01 -367.005229 3.960318 BFGS: 203 12:28:02 -367.009684 3.946362 BFGS: 204 12:28:02 -367.030547 3.883305 BFGS: 205 12:28:02 -367.072964 3.823307 BFGS: 206 12:28:02 -367.189869 3.693379 BFGS: 207 12:28:03 -367.471145 3.460774 BFGS: 208 12:28:03 -368.139122 2.985124 BFGS: 209 12:28:03 -368.923209 2.826720 BFGS: 210 12:28:03 -369.611778 2.862294 BFGS: 211 12:28:04 -370.259557 2.801564 BFGS: 212 12:28:04 -370.866685 2.681630 BFGS: 213 12:28:04 -371.438540 2.521170 BFGS: 214 12:28:04 -371.969800 2.330937 BFGS: 215 12:28:05 -372.463429 2.112498 BFGS: 216 12:28:05 -372.914854 1.867615 BFGS: 217 12:28:05 -373.319078 1.595171 BFGS: 218 12:28:06 -373.669160 1.290726 BFGS: 219 12:28:06 -373.954212 0.945043 BFGS: 220 12:28:06 -374.156665 0.534057 BFGS: 221 12:28:06 -374.232082 0.060895 BFGS: 222 12:28:06 -374.233846 0.025221 BFGS: 223 12:28:07 -374.234217 0.002016 BFGS: 224 12:28:07 -374.234218 0.000982 BFGS: 225 12:28:07 -374.234218 0.000340 BFGS: 226 12:28:07 -374.234218 0.000052 BFGS: 227 12:28:08 -374.234218 0.000009 BFGS: 228 12:28:08 -374.234218 0.000001 BFGS: 229 12:28:08 -374.234218 0.000000 BFGS: 230 12:28:09 -374.234218 0.000000 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