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 17:12:23 -52.210528 3.1988 BFGS: 1 17:12:23 -53.031374 3.1611 BFGS: 2 17:12:24 -53.858306 2.9745 BFGS: 3 17:12:24 -54.376250 2.6318 BFGS: 4 17:12:25 -54.696295 2.5850 BFGS: 5 17:12:25 -55.017928 2.5935 BFGS: 6 17:12:26 -55.356412 3.0363 BFGS: 7 17:12:26 -55.705809 3.4454 BFGS: 8 17:12:26 -56.062174 3.7752 BFGS: 9 17:12:26 -56.423219 4.0578 BFGS: 10 17:12:26 -56.787519 4.3096 BFGS: 11 17:12:27 -57.154110 4.5414 BFGS: 12 17:12:27 -57.522429 4.7588 BFGS: 13 17:12:27 -57.892043 4.9657 BFGS: 14 17:12:27 -58.262631 5.1640 BFGS: 15 17:12:27 -58.634022 5.3566 BFGS: 16 17:12:27 -59.005889 5.5440 BFGS: 17 17:12:27 -59.378145 5.7271 BFGS: 18 17:12:28 -59.750724 5.9061 BFGS: 19 17:12:28 -60.123244 6.0833 BFGS: 20 17:12:28 -60.495833 6.2648 BFGS: 21 17:12:28 -60.868587 6.4379 BFGS: 22 17:12:28 -61.240737 6.6106 BFGS: 23 17:12:28 -61.612459 6.7830 BFGS: 24 17:12:29 -61.983690 6.9546 BFGS: 25 17:12:29 -62.354456 7.1261 BFGS: 26 17:12:29 -62.725482 7.2973 BFGS: 27 17:12:29 -63.095912 7.4704 BFGS: 28 17:12:29 -63.466011 7.6439 BFGS: 29 17:12:29 -63.835167 7.8185 BFGS: 30 17:12:29 -64.203300 7.9936 BFGS: 31 17:12:30 -64.570415 8.1689 BFGS: 32 17:12:30 -64.936431 8.3454 BFGS: 33 17:12:30 -65.301308 8.5191 BFGS: 34 17:12:30 -65.664979 8.6955 BFGS: 35 17:12:31 -66.027372 8.8721 BFGS: 36 17:12:31 -66.388409 9.0485 BFGS: 37 17:12:31 -66.748031 9.2246 BFGS: 38 17:12:32 -67.106183 9.4002 BFGS: 39 17:12:32 -67.462886 9.5753 BFGS: 40 17:12:32 -67.818029 9.7495 BFGS: 41 17:12:32 -68.171516 9.9226 BFGS: 42 17:12:32 -68.523561 10.0958 BFGS: 43 17:12:32 -68.874189 10.2665 BFGS: 44 17:12:33 -69.223545 10.4365 BFGS: 45 17:12:33 -69.571105 10.6025 BFGS: 46 17:12:33 -69.917159 10.7680 BFGS: 47 17:12:33 -70.261093 10.9309 BFGS: 48 17:12:33 -70.602846 11.0903 BFGS: 49 17:12:34 -70.942342 11.2470 BFGS: 50 17:12:34 -71.279456 11.4001 BFGS: 51 17:12:34 -71.614206 11.5493 BFGS: 52 17:12:34 -71.946349 11.6942 BFGS: 53 17:12:35 -72.275791 11.8344 BFGS: 54 17:12:35 -72.602435 11.9697 BFGS: 55 17:12:35 -72.926196 12.0995 BFGS: 56 17:12:35 -73.246922 12.2236 BFGS: 57 17:12:35 -73.564515 12.3413 BFGS: 58 17:12:36 -73.878821 12.4525 BFGS: 59 17:12:36 -74.189620 12.5564 BFGS: 60 17:12:36 -74.496804 12.6533 BFGS: 61 17:12:36 -74.800132 12.7412 BFGS: 62 17:12:36 -75.099640 12.8198 BFGS: 63 17:12:37 -75.395124 12.8895 BFGS: 64 17:12:37 -75.686387 12.9496 BFGS: 65 17:12:37 -75.973219 12.9996 BFGS: 66 17:12:37 -76.255553 13.0382 BFGS: 67 17:12:38 -76.533099 13.0651 BFGS: 68 17:12:38 -76.805774 13.0791 BFGS: 69 17:12:38 -77.073419 13.0804 BFGS: 70 17:12:38 -77.335843 13.0678 BFGS: 71 17:12:38 -77.592923 13.0407 BFGS: 72 17:12:39 -77.844894 13.0033 BFGS: 73 17:12:39 -78.090789 12.9452 BFGS: 74 17:12:39 -78.330898 12.8692 BFGS: 75 17:12:39 -78.565057 12.7752 BFGS: 76 17:12:39 -78.793272 12.6610 BFGS: 77 17:12:40 -79.015845 12.5289 BFGS: 78 17:12:40 -79.232159 12.3740 BFGS: 79 17:12:40 -79.442339 12.1953 BFGS: 80 17:12:40 -79.646380 11.9914 BFGS: 81 17:12:41 -79.844357 11.7607 BFGS: 82 17:12:41 -80.036434 11.5016 BFGS: 83 17:12:41 -80.222859 11.2130 BFGS: 84 17:12:41 -80.403892 10.8930 BFGS: 85 17:12:42 -80.580046 10.5387 BFGS: 86 17:12:42 -80.752024 10.1491 BFGS: 87 17:12:42 -80.920709 9.7223 BFGS: 88 17:12:42 -81.087302 9.2572 BFGS: 89 17:12:42 -81.253007 8.7532 BFGS: 90 17:12:43 -81.419504 8.2110 BFGS: 91 17:12:43 -81.588701 7.6304 BFGS: 92 17:12:43 -81.762293 7.0167 BFGS: 93 17:12:43 -81.942293 6.3725 BFGS: 94 17:12:43 -82.130620 5.7021 BFGS: 95 17:12:44 -82.328784 5.0100 BFGS: 96 17:12:44 -82.538352 4.2967 BFGS: 97 17:12:44 -82.761586 3.5547 BFGS: 98 17:12:44 -83.004078 2.7577 BFGS: 99 17:12:45 -83.284964 2.0430 BFGS: 100 17:12:45 -83.501935 1.9698 BFGS: 101 17:12:45 -83.689301 1.8438 BFGS: 102 17:12:45 -83.864055 1.6989 BFGS: 103 17:12:46 -84.025053 1.5515 BFGS: 104 17:12:46 -84.171475 1.4086 BFGS: 105 17:12:46 -84.304163 1.2718 BFGS: 106 17:12:46 -84.424530 1.1416 BFGS: 107 17:12:46 -84.534252 1.0176 BFGS: 108 17:12:46 -84.635091 0.9983 BFGS: 109 17:12:47 -84.728768 1.1258 BFGS: 110 17:12:47 -84.816866 1.2440 BFGS: 111 17:12:47 -84.900964 1.3555 BFGS: 112 17:12:47 -84.982492 1.4608 BFGS: 113 17:12:47 -85.062635 1.5604 BFGS: 114 17:12:47 -85.142506 1.6554 BFGS: 115 17:12:48 -85.223030 1.7461 BFGS: 116 17:12:48 -85.304828 1.8330 BFGS: 117 17:12:48 -85.388463 1.9167 BFGS: 118 17:12:48 -85.474402 1.9972 BFGS: 119 17:12:48 -85.562732 2.0758 BFGS: 120 17:12:48 -85.653586 2.1523 BFGS: 121 17:12:49 -85.747008 2.2265 BFGS: 122 17:12:49 -85.841758 2.2988 BFGS: 123 17:12:49 -85.936599 2.3681 BFGS: 124 17:12:49 -86.031750 2.4352 BFGS: 125 17:12:49 -86.127293 2.5018 BFGS: 126 17:12:50 -86.224269 2.5650 BFGS: 127 17:12:50 -86.322829 2.6255 BFGS: 128 17:12:50 -86.423822 2.6835 BFGS: 129 17:12:50 -86.527637 2.7381 BFGS: 130 17:12:50 -86.634827 2.7896 BFGS: 131 17:12:51 -86.745712 2.8366 BFGS: 132 17:12:51 -86.860693 2.8813 BFGS: 133 17:12:51 -86.979684 2.9220 BFGS: 134 17:12:51 -87.103061 2.9627 BFGS: 135 17:12:51 -87.230076 2.9982 BFGS: 136 17:12:52 -87.360723 3.0315 BFGS: 137 17:12:52 -87.494776 3.0626 BFGS: 138 17:12:52 -87.632010 3.0901 BFGS: 139 17:12:52 -87.772041 3.1153 BFGS: 140 17:12:52 -87.914546 3.1377 BFGS: 141 17:12:53 -88.059159 3.1586 BFGS: 142 17:12:53 -88.205542 3.1761 BFGS: 143 17:12:53 -88.353191 3.1907 BFGS: 144 17:12:53 -88.501812 3.2027 BFGS: 145 17:12:54 -88.651114 3.2120 BFGS: 146 17:12:54 -88.800949 3.2184 BFGS: 147 17:12:54 -88.951201 3.2258 BFGS: 148 17:12:54 -89.101250 3.2243 BFGS: 149 17:12:54 -89.251768 3.2218 BFGS: 150 17:12:55 -89.402092 3.2148 BFGS: 151 17:12:55 -89.552369 3.2113 BFGS: 152 17:12:55 -89.701713 3.1946 BFGS: 153 17:12:56 -89.851106 3.1761 BFGS: 154 17:12:56 -89.999801 3.1515 BFGS: 155 17:12:56 -90.147885 3.1242 BFGS: 156 17:12:56 -90.295146 3.0910 BFGS: 157 17:12:57 -90.442133 3.0615 BFGS: 158 17:12:57 -90.588449 3.0204 BFGS: 159 17:12:57 -90.733886 2.9741 BFGS: 160 17:12:58 -90.878646 3.0720 BFGS: 161 17:12:58 -91.022762 3.3064 BFGS: 162 17:12:58 -91.166246 3.5419 BFGS: 163 17:12:59 -91.309088 3.7759 BFGS: 164 17:12:59 -91.451234 4.0055 BFGS: 165 17:12:59 -91.592566 4.2275 BFGS: 166 17:12:59 -91.732914 4.4391 BFGS: 167 17:13:00 -91.872045 4.6373 BFGS: 168 17:13:00 -92.009656 4.8189 BFGS: 169 17:13:00 -92.145383 4.9813 BFGS: 170 17:13:00 -92.278831 5.1216 BFGS: 171 17:13:01 -92.409502 5.2375 BFGS: 172 17:13:01 -92.536992 5.3266 BFGS: 173 17:13:01 -92.660747 5.3851 BFGS: 174 17:13:01 -92.780250 5.4121 BFGS: 175 17:13:02 -92.895115 5.4037 BFGS: 176 17:13:02 -93.004883 5.3571 BFGS: 177 17:13:02 -93.109150 5.2692 BFGS: 178 17:13:03 -93.207525 5.1364 BFGS: 179 17:13:03 -93.299684 4.9541 BFGS: 180 17:13:03 -93.385400 4.7167 BFGS: 181 17:13:04 -93.464259 4.4189 BFGS: 182 17:13:04 -93.536245 4.0489 BFGS: 183 17:13:04 -93.601256 3.5937 BFGS: 184 17:13:05 -93.659464 3.0330 BFGS: 185 17:13:05 -93.711673 2.3301 BFGS: 186 17:13:05 -93.760535 1.4029 BFGS: 187 17:13:05 -93.807914 0.3805 BFGS: 188 17:13:06 -93.857046 0.3397 BFGS: 189 17:13:06 -93.909479 0.5441 BFGS: 190 17:13:06 -93.923095 0.2556 BFGS: 191 17:13:06 -93.927930 0.0720 BFGS: 192 17:13:06 -93.931442 0.1333 BFGS: 193 17:13:07 -93.933368 0.1450 BFGS: 194 17:13:07 -93.933885 0.0736 BFGS: 195 17:13:07 -93.934000 0.0305 BFGS: 196 17:13:07 -93.934079 0.0164 BFGS: 197 17:13:07 -93.934169 0.0160 BFGS: 198 17:13:07 -93.934234 0.0142 BFGS: 199 17:13:07 -93.934269 0.0110 BFGS: 200 17:13:08 -93.934284 0.0099 BFGS: 201 17:13:08 -93.934291 0.0046 BFGS: 202 17:13:08 -93.934292 0.0010 BFGS: 203 17:13:08 -93.934292 0.0013 BFGS: 204 17:13:08 -93.934292 0.0011 BFGS: 205 17:13:09 -93.934292 0.0005 BFGS: 206 17:13:09 -93.934292 0.0001 BFGS: 207 17:13:09 -93.934292 0.0001 BFGS: 208 17:13:09 -93.934292 0.0001 BFGS: 209 17:13:09 -93.934292 0.0000 BFGS: 210 17:13:10 -93.934292 0.0000 BFGS: 211 17:13:10 -93.934292 0.0000 BFGS: 212 17:13:10 -93.934292 0.0000 BFGS: 213 17:13:11 -93.934292 0.0000 BFGS: 214 17:13:11 -93.934292 0.0000 BFGS: 215 17:13:11 -93.934292 0.0000 BFGS: 216 17:13:11 -93.934292 0.0000 BFGS: 217 17:13:12 -93.934292 0.0000 BFGS: 218 17:13:12 -93.934292 0.0000 BFGS: 219 17:13:12 -93.934292 0.0000 Minimization converged after 219 steps. Maximum force component: 7.794350953599217e-09 eV/Angstrom Maximum stress component: 1.438831519577665e-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([[6.706652014190393, 6.460265020540907e-13, 1.281540777203804e-35], [-3.3533260070957636, 5.808131018630631, 1.2246899669885495e-35], [1.9717214461061055e-35, 7.537318838316971e-37, 8.508514814937364]]) forces = [[ 1.65829499e-09 7.47750551e-10 -5.59336225e-31] [-1.47671847e-09 1.06225031e-09 1.11867245e-30] [-1.81576523e-10 -1.81000087e-09 -6.16034139e-45] [-1.65829499e-09 -7.47750551e-10 -2.23734490e-30] [ 1.47671847e-09 -1.06225031e-09 -2.23734490e-30] [ 1.81576523e-10 1.81000087e-09 2.23734490e-30] [ 3.63241024e-09 -2.38650593e-10 7.10031591e-10] [-1.60952764e-09 3.26508484e-09 7.10031591e-10] [-2.02288260e-09 -3.02643425e-09 7.10031591e-10] [-3.63241024e-09 2.38650593e-10 7.10031591e-10] [ 1.60952764e-09 -3.26508484e-09 7.10031591e-10] [ 2.02288260e-09 3.02643425e-09 7.10031591e-10] [-3.63241024e-09 2.38650593e-10 -7.10031591e-10] [ 1.60952764e-09 -3.26508484e-09 -7.10031591e-10] [ 2.02288260e-09 3.02643425e-09 -7.10031591e-10] [ 3.63241024e-09 -2.38650593e-10 -7.10031591e-10] [-1.60952764e-09 3.26508484e-09 -7.10031591e-10] [-2.02288260e-09 -3.02643425e-09 -7.10031591e-10] [-2.20442316e-31 -2.12343771e-44 1.11867245e-30] [-5.18471322e-66 -1.98196539e-67 -2.23734490e-30] [-3.52707705e-30 -3.40440501e-43 -7.79435095e-09] [ 8.81769263e-31 1.52726916e-30 -7.79435095e-09] [ 1.76353853e-30 1.70565484e-43 7.79435095e-09] [-8.81769263e-31 1.52726916e-30 7.79435095e-09] [ 1.76353853e-30 -1.52726916e-30 -5.84789793e-10] [-1.35516315e-45 -5.18039543e-47 -5.84789793e-10] [-1.76353853e-30 -1.69823213e-43 5.84789793e-10] [-4.40884632e-31 2.29090375e-30 5.84789793e-10]] stress = [ 3.52766300e-12 3.52766300e-12 -1.43883152e-10 2.29876883e-45 9.03104627e-46 6.33843041e-27] 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