element(s): ['Mg', 'Si'] AFLOW prototype label: A5B6_mC22_12_a2i_3i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['15.8764', '0.25123454', '0.99731677', '156.3372', '0.77961926', '0.95191906', '0.33854139', '0.43160421', '0.84694271', '0.30220914', '0.42412991', '0.72922361', '0.042526928', '0.34268373'] Parameter values for parameter set 1: ['15.1295', '0.26900426', '0.94182227', '152.7645', '0.27844523', '0.93445559', '0.79545694', '0.37240415', '0.3879689', '0.33007323', '0.93248623', '0.74021534', '0.57680354', '0.36828704'] model name: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Mg', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.77961926 0. 0.95191906] [0.33854139 0. 0.43160421] [0.84694271 0. 0.30220914] [0.42412991 0. 0.72922361] [0.04252693 0. 0.34268373]] spacegroup = 12 cell = [[15.8764, 0, 0], [0, 3.9887, 0], [-14.502547454912, 0, 6.3549460861621]] ========================================= Step Time Energy fmax BFGS: 0 16:54:11 -61.840489 4.1293 BFGS: 1 16:54:11 -62.951436 1.4782 BFGS: 2 16:54:11 -63.460337 1.2466 BFGS: 3 16:54:11 -63.849768 1.0815 BFGS: 4 16:54:11 -64.105126 0.9685 BFGS: 5 16:54:11 -64.296241 0.8642 BFGS: 6 16:54:11 -64.427222 0.7595 BFGS: 7 16:54:11 -64.526520 0.6428 BFGS: 8 16:54:11 -64.612119 0.5230 BFGS: 9 16:54:11 -64.683303 0.4293 BFGS: 10 16:54:12 -64.732142 0.3800 BFGS: 11 16:54:12 -64.762413 0.3593 BFGS: 12 16:54:13 -64.800598 0.3274 BFGS: 13 16:54:13 -64.821988 0.3087 BFGS: 14 16:54:14 -64.853734 0.3655 BFGS: 15 16:54:14 -64.884447 0.3762 BFGS: 16 16:54:14 -64.913225 0.3252 BFGS: 17 16:54:14 -64.937816 0.2889 BFGS: 18 16:54:14 -64.957531 0.2456 BFGS: 19 16:54:15 -64.972881 0.1989 BFGS: 20 16:54:15 -64.984949 0.1576 BFGS: 21 16:54:15 -64.995167 0.1824 BFGS: 22 16:54:15 -65.005343 0.1981 BFGS: 23 16:54:16 -65.014631 0.1854 BFGS: 24 16:54:16 -65.024141 0.1535 BFGS: 25 16:54:16 -65.031557 0.1648 BFGS: 26 16:54:17 -65.045492 0.2588 BFGS: 27 16:54:17 -65.062162 0.4220 BFGS: 28 16:54:17 -65.086132 0.4432 BFGS: 29 16:54:17 -65.116631 0.3731 BFGS: 30 16:54:17 -65.165582 0.4320 BFGS: 31 16:54:17 -65.221541 0.4319 BFGS: 32 16:54:17 -65.257840 0.4660 BFGS: 33 16:54:18 -65.306448 0.4522 BFGS: 34 16:54:18 -65.344550 0.3824 BFGS: 35 16:54:18 -65.373015 0.2773 BFGS: 36 16:54:18 -65.384764 0.2476 BFGS: 37 16:54:18 -65.392894 0.2274 BFGS: 38 16:54:18 -65.403494 0.2327 BFGS: 39 16:54:19 -65.417861 0.2411 BFGS: 40 16:54:19 -65.424950 0.2307 BFGS: 41 16:54:19 -65.431662 0.2088 BFGS: 42 16:54:19 -65.438191 0.1857 BFGS: 43 16:54:19 -65.445497 0.1842 BFGS: 44 16:54:19 -65.453762 0.1880 BFGS: 45 16:54:19 -65.462902 0.1890 BFGS: 46 16:54:20 -65.472755 0.1876 BFGS: 47 16:54:20 -65.483140 0.1840 BFGS: 48 16:54:20 -65.493874 0.1786 BFGS: 49 16:54:20 -65.504784 0.1715 BFGS: 50 16:54:20 -65.515705 0.1631 BFGS: 51 16:54:20 -65.526480 0.1535 BFGS: 52 16:54:20 -65.536976 0.1429 BFGS: 53 16:54:20 -65.547083 0.1316 BFGS: 54 16:54:21 -65.556712 0.1275 BFGS: 55 16:54:21 -65.565794 0.1304 BFGS: 56 16:54:21 -65.574199 0.1320 BFGS: 57 16:54:21 -65.581855 0.1322 BFGS: 58 16:54:21 -65.588799 0.1309 BFGS: 59 16:54:21 -65.595061 0.1283 BFGS: 60 16:54:21 -65.600669 0.1241 BFGS: 61 16:54:21 -65.605650 0.1185 BFGS: 62 16:54:21 -65.610046 0.1114 BFGS: 63 16:54:21 -65.613988 0.1031 BFGS: 64 16:54:21 -65.617846 0.1435 BFGS: 65 16:54:21 -65.621267 0.1696 BFGS: 66 16:54:21 -65.714933 0.9526 BFGS: 67 16:54:22 -65.947003 0.3899 BFGS: 68 16:54:22 -65.988504 0.1954 BFGS: 69 16:54:22 -66.005889 0.1398 BFGS: 70 16:54:22 -66.017602 0.1069 BFGS: 71 16:54:22 -66.026405 0.1000 BFGS: 72 16:54:23 -66.033378 0.1086 BFGS: 73 16:54:23 -66.039055 0.1158 BFGS: 74 16:54:23 -66.043761 0.1210 BFGS: 75 16:54:23 -66.047726 0.1241 BFGS: 76 16:54:23 -66.051154 0.1245 BFGS: 77 16:54:24 -66.054229 0.1219 BFGS: 78 16:54:24 -66.057029 0.1160 BFGS: 79 16:54:24 -66.059808 0.1080 BFGS: 80 16:54:24 -66.062755 0.1107 BFGS: 81 16:54:24 -66.065855 0.1086 BFGS: 82 16:54:24 -66.069080 0.1110 BFGS: 83 16:54:24 -66.071789 0.0931 BFGS: 84 16:54:24 -66.073185 0.0945 BFGS: 85 16:54:24 -66.075306 0.0922 BFGS: 86 16:54:24 -66.078520 0.0906 BFGS: 87 16:54:25 -66.082833 0.0911 BFGS: 88 16:54:25 -66.086832 0.0932 BFGS: 89 16:54:25 -66.089582 0.0953 BFGS: 90 16:54:25 -66.091824 0.0971 BFGS: 91 16:54:25 -66.093722 0.0985 BFGS: 92 16:54:25 -66.095395 0.0991 BFGS: 93 16:54:25 -66.097033 0.0985 BFGS: 94 16:54:26 -66.098943 0.0970 BFGS: 95 16:54:26 -66.101314 0.1011 BFGS: 96 16:54:26 -66.104219 0.1034 BFGS: 97 16:54:26 -66.107667 0.1038 BFGS: 98 16:54:26 -66.111624 0.1025 BFGS: 99 16:54:27 -66.116025 0.1121 BFGS: 100 16:54:27 -66.120767 0.1189 BFGS: 101 16:54:27 -66.125693 0.1224 BFGS: 102 16:54:27 -66.130584 0.1220 BFGS: 103 16:54:28 -66.135164 0.1169 BFGS: 104 16:54:28 -66.138839 0.1070 BFGS: 105 16:54:28 -66.141629 0.0977 BFGS: 106 16:54:29 -66.143951 0.0970 BFGS: 107 16:54:29 -66.146480 0.0868 BFGS: 108 16:54:29 -66.149770 0.0640 BFGS: 109 16:54:29 -66.153898 0.0429 BFGS: 110 16:54:30 -66.156132 0.0371 BFGS: 111 16:54:30 -66.156727 0.0352 BFGS: 112 16:54:30 -66.156861 0.0352 BFGS: 113 16:54:31 -66.156955 0.0344 BFGS: 114 16:54:31 -66.157074 0.0348 BFGS: 115 16:54:31 -66.157395 0.0363 BFGS: 116 16:54:32 -66.157719 0.0374 BFGS: 117 16:54:32 -66.158425 0.0381 BFGS: 118 16:54:32 -66.159278 0.0360 BFGS: 119 16:54:33 -66.160082 0.0350 BFGS: 120 16:54:33 -66.160626 0.0387 BFGS: 121 16:54:33 -66.161132 0.0393 BFGS: 122 16:54:34 -66.161908 0.0461 BFGS: 123 16:54:34 -66.162995 0.0460 BFGS: 124 16:54:34 -66.163886 0.0320 BFGS: 125 16:54:35 -66.164228 0.0111 BFGS: 126 16:54:35 -66.164280 0.0023 BFGS: 127 16:54:35 -66.164286 0.0022 BFGS: 128 16:54:35 -66.164289 0.0016 BFGS: 129 16:54:36 -66.164289 0.0006 BFGS: 130 16:54:36 -66.164289 0.0001 BFGS: 131 16:54:36 -66.164289 0.0000 BFGS: 132 16:54:37 -66.164289 0.0000 BFGS: 133 16:54:37 -66.164289 0.0000 BFGS: 134 16:54:37 -66.164289 0.0000 BFGS: 135 16:54:37 -66.164289 0.0000 BFGS: 136 16:54:37 -66.164289 0.0000 BFGS: 137 16:54:37 -66.164289 0.0000 BFGS: 138 16:54:37 -66.164289 0.0000 Minimization converged after 138 steps. Maximum force component: 2.8927660046871343e-09 eV/Angstrom Maximum stress component: 6.073901876823202e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [7.29226363e-01 1.22119306e-32 8.98217688e-01] [2.70773637e-01 0.00000000e+00 1.01782312e-01] [2.29226363e-01 5.00000000e-01 8.98217688e-01] [7.70773637e-01 5.00000000e-01 1.01782312e-01] [3.33026092e-01 8.72280754e-34 4.22465379e-01] [6.66973908e-01 0.00000000e+00 5.77534621e-01] [8.33026092e-01 5.00000000e-01 4.22465379e-01] [1.66973908e-01 5.00000000e-01 5.77534621e-01] [8.40319124e-01 0.00000000e+00 3.03295487e-01] [1.59680876e-01 7.85052679e-33 6.96704513e-01] [3.40319124e-01 5.00000000e-01 3.03295487e-01] [6.59680876e-01 5.00000000e-01 6.96704513e-01] [4.44725537e-01 8.72280754e-34 7.68479705e-01] [5.55274463e-01 0.00000000e+00 2.31520295e-01] [9.44725537e-01 5.00000000e-01 7.68479705e-01] [5.52744634e-02 5.00000000e-01 2.31520295e-01] [1.11505804e-01 0.00000000e+00 3.86171538e-01] [8.88494196e-01 0.00000000e+00 6.13828462e-01] [6.11505804e-01 5.00000000e-01 3.86171538e-01] [3.88494196e-01 5.00000000e-01 6.13828462e-01]] cellpar = Cell([[17.984549738530546, -8.510954722504186e-18, -0.3112781659856233], [-2.1138161578900543e-18, 3.5326790098803715, 1.2927013742674366e-17], [-16.54555121570668, 2.864924555851811e-17, 7.250552199787424]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.44728013e-11 -3.75707958e-27 -1.25472634e-09] [-1.44728013e-11 3.75707958e-27 1.25472634e-09] [ 1.44728013e-11 -3.75707958e-27 -1.25472634e-09] [-1.44728013e-11 3.75707958e-27 1.25472634e-09] [ 2.83899522e-12 -7.23459816e-27 -2.41961860e-09] [-2.83899522e-12 7.23459816e-27 2.41961860e-09] [ 2.83899522e-12 -7.23459816e-27 -2.41961860e-09] [-2.83899522e-12 7.23459816e-27 2.41961860e-09] [-9.32198408e-11 -2.05704085e-27 -7.01236501e-10] [ 9.32198408e-11 2.05704085e-27 7.01236501e-10] [-9.32198408e-11 -2.05704085e-27 -7.01236501e-10] [ 9.32198408e-11 2.05704085e-27 7.01236501e-10] [-4.09178707e-10 -8.47539955e-27 -2.89276600e-09] [ 4.09178707e-10 8.47539955e-27 2.89276600e-09] [-4.09178707e-10 -8.47539955e-27 -2.89276600e-09] [ 4.09178707e-10 8.47539955e-27 2.89276600e-09] [ 2.56255628e-09 -1.66092487e-27 -1.94288178e-10] [-2.56255628e-09 1.66092487e-27 1.94288178e-10] [ 2.56255628e-09 -1.66092487e-27 -1.94288178e-10] [-2.56255628e-09 1.66092487e-27 1.94288178e-10]] stress = [-5.23458040e-11 -6.07390188e-11 -9.02082120e-12 3.15948801e-29 4.92831817e-11 -3.40532549e-29] energy per atom = -3.0074676976405033 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Mg', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.27844523 0. 0.93445559] [0.79545694 0. 0.37240415] [0.3879689 0. 0.33007323] [0.93248623 0. 0.74021534] [0.57680354 0. 0.36828704]] spacegroup = 12 cell = [[15.1295, 0, 0], [0, 4.0699, 0], [-12.66952269193, 0, 6.5211766766957]] ========================================= Step Time Energy fmax BFGS: 0 16:54:47 -58.843715 6.9963 BFGS: 1 16:54:47 -60.768905 2.7829 BFGS: 2 16:54:47 -61.977824 1.8513 BFGS: 3 16:54:48 -62.859593 1.7814 BFGS: 4 16:54:48 -63.492316 2.4584 BFGS: 5 16:54:48 -63.946216 2.3732 BFGS: 6 16:54:48 -64.341309 1.1856 BFGS: 7 16:54:49 -64.570459 1.1279 BFGS: 8 16:54:49 -64.772507 1.1182 BFGS: 9 16:54:49 -64.951865 1.1547 BFGS: 10 16:54:49 -65.094672 1.1517 BFGS: 11 16:54:49 -65.200726 1.1002 BFGS: 12 16:54:49 -65.288707 0.9689 BFGS: 13 16:54:49 -65.377963 1.2061 BFGS: 14 16:54:49 -65.473082 1.2159 BFGS: 15 16:54:49 -65.565645 1.1345 BFGS: 16 16:54:49 -65.650555 1.0512 BFGS: 17 16:54:49 -65.728118 0.9831 BFGS: 18 16:54:49 -65.799650 0.9217 BFGS: 19 16:54:49 -65.866259 0.8533 BFGS: 20 16:54:49 -65.928838 0.7659 BFGS: 21 16:54:49 -65.987959 0.6536 BFGS: 22 16:54:50 -66.043608 0.5209 BFGS: 23 16:54:50 -66.095279 0.4029 BFGS: 24 16:54:50 -66.142866 0.4447 BFGS: 25 16:54:50 -66.184774 0.4130 BFGS: 26 16:54:50 -66.217602 0.4479 BFGS: 27 16:54:50 -66.261937 0.4663 BFGS: 28 16:54:50 -66.298313 0.3551 BFGS: 29 16:54:50 -66.328230 0.3084 BFGS: 30 16:54:50 -66.343037 0.2839 BFGS: 31 16:54:50 -66.357333 0.2135 BFGS: 32 16:54:50 -66.363141 0.0827 BFGS: 33 16:54:50 -66.364235 0.0846 BFGS: 34 16:54:50 -66.364861 0.0467 BFGS: 35 16:54:50 -66.365835 0.0487 BFGS: 36 16:54:50 -66.367164 0.0502 BFGS: 37 16:54:50 -66.367545 0.0502 BFGS: 38 16:54:50 -66.368020 0.0490 BFGS: 39 16:54:50 -66.368638 0.0493 BFGS: 40 16:54:51 -66.369270 0.0416 BFGS: 41 16:54:51 -66.369696 0.0385 BFGS: 42 16:54:51 -66.370034 0.0425 BFGS: 43 16:54:51 -66.370528 0.0514 BFGS: 44 16:54:51 -66.371310 0.0621 BFGS: 45 16:54:51 -66.372144 0.0654 BFGS: 46 16:54:51 -66.372653 0.0640 BFGS: 47 16:54:51 -66.372929 0.0510 BFGS: 48 16:54:51 -66.373175 0.0343 BFGS: 49 16:54:51 -66.373499 0.0414 BFGS: 50 16:54:51 -66.373849 0.0353 BFGS: 51 16:54:51 -66.374070 0.0343 BFGS: 52 16:54:51 -66.374190 0.0286 BFGS: 53 16:54:51 -66.374332 0.0246 BFGS: 54 16:54:51 -66.374589 0.0381 BFGS: 55 16:54:51 -66.374954 0.0407 BFGS: 56 16:54:51 -66.375276 0.0247 BFGS: 57 16:54:51 -66.375443 0.0221 BFGS: 58 16:54:51 -66.375543 0.0188 BFGS: 59 16:54:52 -66.375652 0.0212 BFGS: 60 16:54:52 -66.375769 0.0208 BFGS: 61 16:54:52 -66.375841 0.0180 BFGS: 62 16:54:52 -66.375871 0.0179 BFGS: 63 16:54:52 -66.375896 0.0179 BFGS: 64 16:54:52 -66.375949 0.0177 BFGS: 65 16:54:52 -66.376069 0.0259 BFGS: 66 16:54:52 -66.376318 0.0394 BFGS: 67 16:54:52 -66.376714 0.0458 BFGS: 68 16:54:52 -66.377143 0.0478 BFGS: 69 16:54:52 -66.377470 0.0379 BFGS: 70 16:54:52 -66.377698 0.0282 BFGS: 71 16:54:52 -66.377904 0.0245 BFGS: 72 16:54:52 -66.378086 0.0193 BFGS: 73 16:54:52 -66.378164 0.0094 BFGS: 74 16:54:52 -66.378177 0.0045 BFGS: 75 16:54:52 -66.378178 0.0045 BFGS: 76 16:54:52 -66.378180 0.0043 BFGS: 77 16:54:53 -66.378182 0.0039 BFGS: 78 16:54:53 -66.378188 0.0036 BFGS: 79 16:54:53 -66.378197 0.0045 BFGS: 80 16:54:53 -66.378205 0.0036 BFGS: 81 16:54:53 -66.378208 0.0036 BFGS: 82 16:54:53 -66.378209 0.0034 BFGS: 83 16:54:53 -66.378210 0.0033 BFGS: 84 16:54:53 -66.378212 0.0030 BFGS: 85 16:54:53 -66.378216 0.0033 BFGS: 86 16:54:53 -66.378223 0.0041 BFGS: 87 16:54:53 -66.378233 0.0036 BFGS: 88 16:54:53 -66.378239 0.0017 BFGS: 89 16:54:53 -66.378240 0.0003 BFGS: 90 16:54:53 -66.378240 0.0000 BFGS: 91 16:54:53 -66.378240 0.0000 BFGS: 92 16:54:53 -66.378240 0.0000 BFGS: 93 16:54:53 -66.378240 0.0000 BFGS: 94 16:54:53 -66.378240 0.0000 BFGS: 95 16:54:53 -66.378240 0.0000 Minimization converged after 95 steps. Maximum force component: 2.869530700104423e-09 eV/Angstrom Maximum stress component: 1.6312411728858082e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0. 0. 0. ] [0.5 0.5 0. ] [0.22917405 0. 0.91062327] [0.77082595 0. 0.08937673] [0.72917405 0.5 0.91062327] [0.27082595 0.5 0.08937673] [0.82989666 0. 0.42440442] [0.17010334 0. 0.57559558] [0.32989666 0.5 0.42440442] [0.67010334 0.5 0.57559558] [0.37846522 0. 0.32068367] [0.62153478 0. 0.67931633] [0.87846522 0.5 0.32068367] [0.12153478 0.5 0.67931633] [0.93577964 0. 0.75708921] [0.06422036 0. 0.24291079] [0.43577964 0.5 0.75708921] [0.56422036 0.5 0.24291079] [0.59481278 0. 0.37093884] [0.40518722 0. 0.62906116] [0.09481278 0.5 0.37093884] [0.90518722 0.5 0.62906116]] cellpar = Cell([[15.432239568051282, -1.772371278673322e-18, -0.03990498531416464], [-4.466776602381229e-19, 4.293845179362242, 8.847058644711914e-19], [-12.94087959860012, 2.889152327225189e-18, 6.843208713490842]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.09029289e-09 -7.18403936e-30 5.70122206e-10] [-1.09029289e-09 7.18403936e-30 -5.70122206e-10] [ 1.09029289e-09 -7.18403936e-30 5.70122206e-10] [-1.09029289e-09 7.18403936e-30 -5.70122206e-10] [ 5.08899786e-10 -4.69971109e-28 -1.99886240e-09] [-5.08899786e-10 4.69971109e-28 1.99886240e-09] [ 5.08899786e-10 -4.69971109e-28 -1.99886240e-09] [-5.08899786e-10 4.69971109e-28 1.99886240e-09] [-1.83476489e-09 -3.81423778e-28 -2.86953070e-09] [ 1.83476489e-09 3.81374160e-28 2.86953070e-09] [-1.83476489e-09 -3.81423778e-28 -2.86953070e-09] [ 1.83476489e-09 3.81423778e-28 2.86953070e-09] [ 6.82888035e-10 -2.28043860e-28 -7.27999679e-10] [-6.82888035e-10 2.28043860e-28 7.27999679e-10] [ 6.82888035e-10 -2.28043860e-28 -7.27999679e-10] [-6.82888035e-10 2.28043860e-28 7.27999679e-10] [ 4.22353046e-10 1.26880892e-28 8.50241480e-10] [-4.22353046e-10 -1.26854429e-28 -8.50241480e-10] [ 4.22353046e-10 1.26880892e-28 8.50241480e-10] [-4.22353046e-10 -1.26880892e-28 -8.50241480e-10]] stress = [-8.13431039e-12 1.63124117e-11 -9.88457148e-12 1.60395052e-30 1.52182484e-11 -1.14595946e-30] energy per atom = -3.017192738875093 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1