element(s): ['Mg', 'Si'] AFLOW prototype label: A9B5_hP28_176_hi_cef Parameter names: ['a', 'c/a', 'z2', 'z3', 'x4', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.1731', '1.7155205', '0.89877255', '0.58776028', '0.34590505', '0.27375486', '0.59501291', '0.67910638', '0.083122865'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.72624514 0.07215019 0.25 ] [0.67910638 0.08409347 0.58312286] [0.33333333 0.66666667 0.25 ] [0. 0. 0.39877255] [0.33333333 0.66666667 0.58776028]] spacegroup = 176 cell = [[7.1731, 0, 0], [-3.58655, 6.2120868238862, 0], [0, 0, 12.3056]] ========================================= Step Time Energy fmax BFGS: 0 17:07:54 -52.210528 3.198825 BFGS: 1 17:07:54 -53.031374 3.161105 BFGS: 2 17:07:54 -53.858306 2.974535 BFGS: 3 17:07:54 -54.376250 2.631811 BFGS: 4 17:07:54 -54.696295 2.584952 BFGS: 5 17:07:55 -55.017928 2.593509 BFGS: 6 17:07:55 -55.356412 3.036321 BFGS: 7 17:07:55 -55.705809 3.445391 BFGS: 8 17:07:56 -56.062174 3.775194 BFGS: 9 17:07:56 -56.423219 4.057814 BFGS: 10 17:07:56 -56.787519 4.309600 BFGS: 11 17:07:57 -57.154110 4.541424 BFGS: 12 17:07:57 -57.522429 4.758781 BFGS: 13 17:07:57 -57.892043 4.965732 BFGS: 14 17:07:57 -58.262631 5.164002 BFGS: 15 17:07:58 -58.634022 5.356589 BFGS: 16 17:07:58 -59.005889 5.543981 BFGS: 17 17:07:58 -59.378145 5.727061 BFGS: 18 17:07:58 -59.750724 5.906134 BFGS: 19 17:07:58 -60.123244 6.083341 BFGS: 20 17:07:59 -60.495833 6.264796 BFGS: 21 17:07:59 -60.868587 6.437898 BFGS: 22 17:07:59 -61.240737 6.610568 BFGS: 23 17:07:59 -61.612459 6.782963 BFGS: 24 17:07:59 -61.983690 6.954593 BFGS: 25 17:08:00 -62.354456 7.126095 BFGS: 26 17:08:00 -62.725482 7.297251 BFGS: 27 17:08:00 -63.095912 7.470352 BFGS: 28 17:08:01 -63.466011 7.643854 BFGS: 29 17:08:01 -63.835167 7.818535 BFGS: 30 17:08:02 -64.203300 7.993552 BFGS: 31 17:08:02 -64.570415 8.168886 BFGS: 32 17:08:02 -64.936431 8.345372 BFGS: 33 17:08:02 -65.301308 8.519060 BFGS: 34 17:08:03 -65.664979 8.695510 BFGS: 35 17:08:03 -66.027372 8.872101 BFGS: 36 17:08:03 -66.388409 9.048515 BFGS: 37 17:08:04 -66.748031 9.224599 BFGS: 38 17:08:04 -67.106183 9.400182 BFGS: 39 17:08:04 -67.462886 9.575284 BFGS: 40 17:08:05 -67.818029 9.749483 BFGS: 41 17:08:05 -68.171516 9.922567 BFGS: 42 17:08:06 -68.523561 10.095817 BFGS: 43 17:08:06 -68.874189 10.266547 BFGS: 44 17:08:06 -69.223545 10.436519 BFGS: 45 17:08:07 -69.571105 10.602535 BFGS: 46 17:08:07 -69.917159 10.768046 BFGS: 47 17:08:07 -70.261093 10.930856 BFGS: 48 17:08:08 -70.602846 11.090313 BFGS: 49 17:08:08 -70.942342 11.247007 BFGS: 50 17:08:09 -71.279456 11.400078 BFGS: 51 17:08:09 -71.614206 11.549266 BFGS: 52 17:08:10 -71.946349 11.694184 BFGS: 53 17:08:10 -72.275791 11.834427 BFGS: 54 17:08:11 -72.602435 11.969668 BFGS: 55 17:08:11 -72.926196 12.099538 BFGS: 56 17:08:12 -73.246922 12.223578 BFGS: 57 17:08:12 -73.564515 12.341279 BFGS: 58 17:08:13 -73.878821 12.452491 BFGS: 59 17:08:13 -74.189620 12.556412 BFGS: 60 17:08:14 -74.496804 12.653253 BFGS: 61 17:08:15 -74.800132 12.741152 BFGS: 62 17:08:15 -75.099640 12.819847 BFGS: 63 17:08:16 -75.395124 12.889531 BFGS: 64 17:08:16 -75.686387 12.949648 BFGS: 65 17:08:17 -75.973219 12.999555 BFGS: 66 17:08:17 -76.255553 13.038174 BFGS: 67 17:08:18 -76.533099 13.065052 BFGS: 68 17:08:18 -76.805774 13.079081 BFGS: 69 17:08:19 -77.073419 13.080417 BFGS: 70 17:08:19 -77.335843 13.067848 BFGS: 71 17:08:20 -77.592923 13.040694 BFGS: 72 17:08:20 -77.844894 13.003328 BFGS: 73 17:08:21 -78.090789 12.945199 BFGS: 74 17:08:21 -78.330898 12.869215 BFGS: 75 17:08:22 -78.565057 12.775207 BFGS: 76 17:08:22 -78.793272 12.661024 BFGS: 77 17:08:22 -79.015845 12.528918 BFGS: 78 17:08:23 -79.232159 12.374028 BFGS: 79 17:08:23 -79.442339 12.195343 BFGS: 80 17:08:24 -79.646380 11.991425 BFGS: 81 17:08:24 -79.844357 11.760729 BFGS: 82 17:08:25 -80.036434 11.501596 BFGS: 83 17:08:25 -80.222859 11.213029 BFGS: 84 17:08:25 -80.403892 10.892973 BFGS: 85 17:08:26 -80.580046 10.538721 BFGS: 86 17:08:26 -80.752024 10.149078 BFGS: 87 17:08:27 -80.920709 9.722329 BFGS: 88 17:08:27 -81.087302 9.257156 BFGS: 89 17:08:27 -81.253007 8.753242 BFGS: 90 17:08:28 -81.419504 8.210954 BFGS: 91 17:08:28 -81.588701 7.630356 BFGS: 92 17:08:29 -81.762293 7.016732 BFGS: 93 17:08:29 -81.942293 6.372482 BFGS: 94 17:08:30 -82.130620 5.702146 BFGS: 95 17:08:30 -82.328784 5.009990 BFGS: 96 17:08:31 -82.538352 4.296696 BFGS: 97 17:08:32 -82.761586 3.554735 BFGS: 98 17:08:32 -83.004078 2.757738 BFGS: 99 17:08:33 -83.284964 2.042951 BFGS: 100 17:08:34 -83.501935 1.969847 BFGS: 101 17:08:34 -83.689301 1.843844 BFGS: 102 17:08:34 -83.864055 1.698921 BFGS: 103 17:08:35 -84.025053 1.551474 BFGS: 104 17:08:35 -84.171475 1.408561 BFGS: 105 17:08:36 -84.304163 1.271792 BFGS: 106 17:08:36 -84.424530 1.141604 BFGS: 107 17:08:37 -84.534252 1.017574 BFGS: 108 17:08:37 -84.635091 0.998329 BFGS: 109 17:08:37 -84.728768 1.125840 BFGS: 110 17:08:38 -84.816866 1.244022 BFGS: 111 17:08:38 -84.900964 1.355480 BFGS: 112 17:08:39 -84.982492 1.460788 BFGS: 113 17:08:39 -85.062635 1.560438 BFGS: 114 17:08:40 -85.142506 1.655357 BFGS: 115 17:08:40 -85.223030 1.746098 BFGS: 116 17:08:40 -85.304828 1.832996 BFGS: 117 17:08:41 -85.388463 1.916685 BFGS: 118 17:08:41 -85.474402 1.997209 BFGS: 119 17:08:41 -85.562732 2.075765 BFGS: 120 17:08:41 -85.653586 2.152272 BFGS: 121 17:08:41 -85.747008 2.226524 BFGS: 122 17:08:42 -85.841758 2.298803 BFGS: 123 17:08:42 -85.936599 2.368137 BFGS: 124 17:08:42 -86.031750 2.435202 BFGS: 125 17:08:42 -86.127293 2.501819 BFGS: 126 17:08:42 -86.224269 2.565038 BFGS: 127 17:08:42 -86.322829 2.625511 BFGS: 128 17:08:42 -86.423822 2.683499 BFGS: 129 17:08:42 -86.527637 2.738143 BFGS: 130 17:08:42 -86.634827 2.789595 BFGS: 131 17:08:42 -86.745712 2.836627 BFGS: 132 17:08:42 -86.860693 2.881305 BFGS: 133 17:08:42 -86.979684 2.921953 BFGS: 134 17:08:42 -87.103061 2.962659 BFGS: 135 17:08:42 -87.230076 2.998240 BFGS: 136 17:08:42 -87.360723 3.031545 BFGS: 137 17:08:42 -87.494776 3.062586 BFGS: 138 17:08:42 -87.632010 3.090139 BFGS: 139 17:08:42 -87.772041 3.115290 BFGS: 140 17:08:43 -87.914546 3.137738 BFGS: 141 17:08:43 -88.059159 3.158560 BFGS: 142 17:08:43 -88.205542 3.176076 BFGS: 143 17:08:43 -88.353191 3.190696 BFGS: 144 17:08:43 -88.501812 3.202692 BFGS: 145 17:08:43 -88.651114 3.211973 BFGS: 146 17:08:43 -88.800949 3.218360 BFGS: 147 17:08:43 -88.951201 3.225832 BFGS: 148 17:08:43 -89.101250 3.224321 BFGS: 149 17:08:43 -89.251768 3.221783 BFGS: 150 17:08:43 -89.402092 3.214812 BFGS: 151 17:08:44 -89.552369 3.211265 BFGS: 152 17:08:44 -89.701713 3.194640 BFGS: 153 17:08:45 -89.851106 3.176081 BFGS: 154 17:08:45 -89.999801 3.151459 BFGS: 155 17:08:46 -90.147885 3.124163 BFGS: 156 17:08:46 -90.295146 3.090977 BFGS: 157 17:08:46 -90.442133 3.061502 BFGS: 158 17:08:47 -90.588449 3.020406 BFGS: 159 17:08:47 -90.733886 2.974126 BFGS: 160 17:08:47 -90.878646 3.071967 BFGS: 161 17:08:48 -91.022762 3.306355 BFGS: 162 17:08:48 -91.166246 3.541897 BFGS: 163 17:08:48 -91.309088 3.775927 BFGS: 164 17:08:49 -91.451234 4.005463 BFGS: 165 17:08:49 -91.592566 4.227542 BFGS: 166 17:08:49 -91.732914 4.439146 BFGS: 167 17:08:49 -91.872045 4.637264 BFGS: 168 17:08:50 -92.009656 4.818938 BFGS: 169 17:08:50 -92.145383 4.981292 BFGS: 170 17:08:50 -92.278831 5.121552 BFGS: 171 17:08:50 -92.409502 5.237476 BFGS: 172 17:08:50 -92.536992 5.326585 BFGS: 173 17:08:50 -92.660747 5.385067 BFGS: 174 17:08:50 -92.780250 5.412079 BFGS: 175 17:08:50 -92.895115 5.403670 BFGS: 176 17:08:50 -93.004883 5.357149 BFGS: 177 17:08:50 -93.109150 5.269210 BFGS: 178 17:08:50 -93.207525 5.136397 BFGS: 179 17:08:50 -93.299684 4.954077 BFGS: 180 17:08:50 -93.385400 4.716705 BFGS: 181 17:08:50 -93.464259 4.418866 BFGS: 182 17:08:50 -93.536245 4.048891 BFGS: 183 17:08:51 -93.601256 3.593747 BFGS: 184 17:08:51 -93.659464 3.032952 BFGS: 185 17:08:51 -93.711673 2.330113 BFGS: 186 17:08:51 -93.760535 1.402900 BFGS: 187 17:08:51 -93.807914 0.380467 BFGS: 188 17:08:51 -93.857046 0.339743 BFGS: 189 17:08:51 -93.909479 0.544095 BFGS: 190 17:08:52 -93.923095 0.255621 BFGS: 191 17:08:52 -93.927930 0.071972 BFGS: 192 17:08:52 -93.931442 0.133262 BFGS: 193 17:08:53 -93.933368 0.144974 BFGS: 194 17:08:53 -93.933885 0.073581 BFGS: 195 17:08:53 -93.934000 0.030516 BFGS: 196 17:08:54 -93.934079 0.016403 BFGS: 197 17:08:54 -93.934169 0.015983 BFGS: 198 17:08:54 -93.934234 0.014232 BFGS: 199 17:08:55 -93.934269 0.011015 BFGS: 200 17:08:55 -93.934284 0.009890 BFGS: 201 17:08:56 -93.934291 0.004604 BFGS: 202 17:08:56 -93.934292 0.000994 BFGS: 203 17:08:56 -93.934292 0.001312 BFGS: 204 17:08:56 -93.934292 0.001061 BFGS: 205 17:08:56 -93.934292 0.000480 BFGS: 206 17:08:56 -93.934292 0.000143 BFGS: 207 17:08:56 -93.934292 0.000090 BFGS: 208 17:08:56 -93.934292 0.000061 BFGS: 209 17:08:56 -93.934292 0.000013 BFGS: 210 17:08:57 -93.934292 0.000002 BFGS: 211 17:08:57 -93.934292 0.000001 BFGS: 212 17:08:57 -93.934292 0.000001 BFGS: 213 17:08:57 -93.934292 0.000000 BFGS: 214 17:08:57 -93.934292 0.000000 BFGS: 215 17:08:57 -93.934292 0.000000 BFGS: 216 17:08:57 -93.934292 0.000000 BFGS: 217 17:08:57 -93.934292 0.000000 BFGS: 218 17:08:57 -93.934292 0.000000 BFGS: 219 17:08:57 -93.934292 0.000000 Minimization converged after 219 steps. Maximum force component: 7.79398555146318e-09 eV/Angstrom Maximum stress component: 1.438822377829541e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.90366320e-01 2.83002227e-02 2.50000000e-01] [9.71699797e-01 6.62066107e-01 2.50000000e-01] [3.37933913e-01 3.09633700e-01 2.50000000e-01] [3.09633700e-01 9.71699797e-01 7.50000000e-01] [2.83002227e-02 3.37933913e-01 7.50000000e-01] [6.62066107e-01 6.90366320e-01 7.50000000e-01] [6.79413500e-01 5.18056975e-02 5.71470939e-01] [9.48194323e-01 6.27607812e-01 5.71470939e-01] [3.72392208e-01 3.20586520e-01 5.71470939e-01] [3.20586520e-01 9.48194323e-01 7.14709389e-02] [5.18056975e-02 3.72392208e-01 7.14709389e-02] [6.27607812e-01 6.79413500e-01 7.14709389e-02] [3.20586520e-01 9.48194323e-01 4.28529061e-01] [5.18056975e-02 3.72392208e-01 4.28529061e-01] [6.27607812e-01 6.79413500e-01 4.28529061e-01] [6.79413500e-01 5.18056975e-02 9.28529061e-01] [9.48194323e-01 6.27607812e-01 9.28529061e-01] [3.72392208e-01 3.20586520e-01 9.28529061e-01] [3.33333343e-01 6.66666677e-01 2.50000000e-01] [6.66666677e-01 3.33333343e-01 7.50000000e-01] [9.99999964e-09 1.00000000e-08 3.75232155e-01] [9.99999964e-09 1.00000000e-08 8.75232155e-01] [9.99999964e-09 1.00000000e-08 6.24767845e-01] [9.99999964e-09 1.00000000e-08 1.24767845e-01] [3.33333343e-01 6.66666677e-01 6.15862243e-01] [6.66666677e-01 3.33333343e-01 1.15862243e-01] [6.66666677e-01 3.33333343e-01 3.84137757e-01] [3.33333343e-01 6.66666677e-01 8.84137757e-01]] cellpar = Cell([[6.7066520141903965, -2.1499800609549777e-13, -4.870185732510788e-36], [-3.353326007095014, 5.808131018631064, -2.0125816701885865e-35], [-2.155424459500566e-35, -3.099903013374744e-36, 8.508514814937364]]) forces = [[ 1.65831802e-09 7.47718056e-10 -2.09751084e-31] [-1.47670184e-09 1.06228651e-09 2.79668112e-31] [-1.81616180e-10 -1.81000456e-09 4.19502169e-31] [-1.65831802e-09 -7.47718056e-10 2.79668112e-31] [ 1.47670184e-09 -1.06228651e-09 -2.09751084e-31] [ 1.81616180e-10 1.81000456e-09 -2.79668112e-31] [ 3.63243385e-09 -2.38663198e-10 7.10031902e-10] [-1.60952853e-09 3.26511159e-09 7.10031902e-10] [-2.02290532e-09 -3.02644839e-09 7.10031902e-10] [-3.63243385e-09 2.38663198e-10 7.10031902e-10] [ 1.60952853e-09 -3.26511159e-09 7.10031902e-10] [ 2.02290532e-09 3.02644839e-09 7.10031902e-10] [-3.63243385e-09 2.38663198e-10 -7.10031902e-10] [ 1.60952853e-09 -3.26511159e-09 -7.10031902e-10] [ 2.02290532e-09 3.02644839e-09 -7.10031902e-10] [ 3.63243385e-09 -2.38663198e-10 -7.10031902e-10] [-1.60952853e-09 3.26511159e-09 -7.10031902e-10] [-2.02290532e-09 -3.02644839e-09 -7.10031902e-10] [-1.76353853e-30 5.65345072e-44 2.79668112e-31] [ 1.54309621e-30 -3.81817291e-31 3.62564384e-67] [ 1.76353853e-30 -5.36949283e-44 -7.79398555e-09] [-3.08619242e-30 7.63634582e-31 -7.79398555e-09] [ 1.76353853e-30 -5.93740862e-44 7.79398555e-09] [ 1.32265389e-30 -7.63634582e-31 7.79398555e-09] [-1.76353853e-30 3.05453833e-30 -5.84791245e-10] [ 8.81769263e-31 -3.05453833e-30 -5.84791245e-10] [-1.48142582e-45 -2.13056706e-46 5.84791245e-10] [ 1.76353853e-30 -1.52726916e-30 5.84791245e-10]] stress = [ 3.53071318e-12 3.53071318e-12 -1.43882238e-10 1.66279625e-34 -1.15201904e-33 5.86734291e-28] energy per atom = -3.3547961468969443 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0