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 12:11:13 -61.840489 4.129305 BFGS: 1 12:11:14 -62.951436 1.478190 BFGS: 2 12:11:14 -63.460337 1.246608 BFGS: 3 12:11:15 -63.849768 1.081544 BFGS: 4 12:11:15 -64.105126 0.968543 BFGS: 5 12:11:16 -64.296241 0.864241 BFGS: 6 12:11:16 -64.427222 0.759466 BFGS: 7 12:11:17 -64.526520 0.642775 BFGS: 8 12:11:18 -64.612119 0.523000 BFGS: 9 12:11:18 -64.683303 0.429319 BFGS: 10 12:11:19 -64.732142 0.379994 BFGS: 11 12:11:19 -64.762413 0.359295 BFGS: 12 12:11:20 -64.800598 0.327382 BFGS: 13 12:11:21 -64.821988 0.308736 BFGS: 14 12:11:21 -64.853734 0.365509 BFGS: 15 12:11:22 -64.884447 0.376222 BFGS: 16 12:11:23 -64.913225 0.325171 BFGS: 17 12:11:23 -64.937816 0.288904 BFGS: 18 12:11:24 -64.957531 0.245648 BFGS: 19 12:11:25 -64.972881 0.198866 BFGS: 20 12:11:26 -64.984949 0.157555 BFGS: 21 12:11:27 -64.995167 0.182378 BFGS: 22 12:11:27 -65.005343 0.198110 BFGS: 23 12:11:28 -65.014631 0.185395 BFGS: 24 12:11:28 -65.024141 0.153548 BFGS: 25 12:11:29 -65.031557 0.164834 BFGS: 26 12:11:30 -65.045492 0.258833 BFGS: 27 12:11:31 -65.062162 0.421976 BFGS: 28 12:11:31 -65.086132 0.443207 BFGS: 29 12:11:32 -65.116631 0.373145 BFGS: 30 12:11:33 -65.165582 0.432028 BFGS: 31 12:11:34 -65.221541 0.431916 BFGS: 32 12:11:35 -65.257840 0.465978 BFGS: 33 12:11:36 -65.306448 0.452174 BFGS: 34 12:11:37 -65.344550 0.382446 BFGS: 35 12:11:38 -65.373015 0.277298 BFGS: 36 12:11:38 -65.384764 0.247583 BFGS: 37 12:11:39 -65.392894 0.227399 BFGS: 38 12:11:39 -65.403494 0.232675 BFGS: 39 12:11:40 -65.417861 0.241096 BFGS: 40 12:11:41 -65.424950 0.230704 BFGS: 41 12:11:42 -65.431662 0.208794 BFGS: 42 12:11:42 -65.438191 0.185729 BFGS: 43 12:11:43 -65.445497 0.184208 BFGS: 44 12:11:44 -65.453762 0.188023 BFGS: 45 12:11:45 -65.462902 0.189025 BFGS: 46 12:11:46 -65.472755 0.187589 BFGS: 47 12:11:46 -65.483140 0.184021 BFGS: 48 12:11:47 -65.493874 0.178577 BFGS: 49 12:11:48 -65.504784 0.171527 BFGS: 50 12:11:48 -65.515705 0.163112 BFGS: 51 12:11:49 -65.526480 0.153509 BFGS: 52 12:11:49 -65.536976 0.142942 BFGS: 53 12:11:50 -65.547083 0.131607 BFGS: 54 12:11:51 -65.556712 0.127506 BFGS: 55 12:11:52 -65.565794 0.130436 BFGS: 56 12:11:53 -65.574199 0.132006 BFGS: 57 12:11:53 -65.581855 0.132176 BFGS: 58 12:11:54 -65.588799 0.130934 BFGS: 59 12:11:55 -65.595061 0.128260 BFGS: 60 12:11:56 -65.600669 0.124127 BFGS: 61 12:11:56 -65.605650 0.118508 BFGS: 62 12:11:57 -65.610046 0.111413 BFGS: 63 12:11:58 -65.613988 0.103129 BFGS: 64 12:11:59 -65.617846 0.143471 BFGS: 65 12:12:00 -65.621267 0.169569 BFGS: 66 12:12:01 -65.714933 0.952571 BFGS: 67 12:12:02 -65.947003 0.389885 BFGS: 68 12:12:03 -65.988504 0.195440 BFGS: 69 12:12:03 -66.005889 0.139791 BFGS: 70 12:12:04 -66.017602 0.106853 BFGS: 71 12:12:05 -66.026405 0.100043 BFGS: 72 12:12:06 -66.033378 0.108624 BFGS: 73 12:12:07 -66.039055 0.115776 BFGS: 74 12:12:08 -66.043761 0.121006 BFGS: 75 12:12:08 -66.047726 0.124148 BFGS: 76 12:12:09 -66.051154 0.124489 BFGS: 77 12:12:10 -66.054229 0.121932 BFGS: 78 12:12:11 -66.057029 0.116033 BFGS: 79 12:12:11 -66.059808 0.107953 BFGS: 80 12:12:12 -66.062755 0.110684 BFGS: 81 12:12:13 -66.065855 0.108562 BFGS: 82 12:12:14 -66.069080 0.111040 BFGS: 83 12:12:15 -66.071789 0.093101 BFGS: 84 12:12:15 -66.073185 0.094526 BFGS: 85 12:12:16 -66.075306 0.092243 BFGS: 86 12:12:17 -66.078520 0.090616 BFGS: 87 12:12:18 -66.082833 0.091061 BFGS: 88 12:12:18 -66.086832 0.093233 BFGS: 89 12:12:19 -66.089582 0.095289 BFGS: 90 12:12:20 -66.091824 0.097101 BFGS: 91 12:12:21 -66.093722 0.098501 BFGS: 92 12:12:21 -66.095395 0.099120 BFGS: 93 12:12:22 -66.097033 0.098525 BFGS: 94 12:12:23 -66.098943 0.096968 BFGS: 95 12:12:24 -66.101314 0.101063 BFGS: 96 12:12:24 -66.104219 0.103365 BFGS: 97 12:12:25 -66.107667 0.103813 BFGS: 98 12:12:25 -66.111624 0.102521 BFGS: 99 12:12:26 -66.116025 0.112073 BFGS: 100 12:12:27 -66.120767 0.118886 BFGS: 101 12:12:28 -66.125693 0.122415 BFGS: 102 12:12:28 -66.130584 0.122013 BFGS: 103 12:12:29 -66.135164 0.116935 BFGS: 104 12:12:30 -66.138839 0.106973 BFGS: 105 12:12:30 -66.141629 0.097734 BFGS: 106 12:12:31 -66.143951 0.096957 BFGS: 107 12:12:32 -66.146480 0.086825 BFGS: 108 12:12:33 -66.149770 0.063993 BFGS: 109 12:12:33 -66.153898 0.042897 BFGS: 110 12:12:34 -66.156132 0.037066 BFGS: 111 12:12:35 -66.156727 0.035161 BFGS: 112 12:12:35 -66.156861 0.035176 BFGS: 113 12:12:36 -66.156955 0.034382 BFGS: 114 12:12:37 -66.157074 0.034775 BFGS: 115 12:12:38 -66.157395 0.036286 BFGS: 116 12:12:38 -66.157719 0.037448 BFGS: 117 12:12:39 -66.158425 0.038123 BFGS: 118 12:12:40 -66.159278 0.036020 BFGS: 119 12:12:40 -66.160082 0.034983 BFGS: 120 12:12:41 -66.160626 0.038726 BFGS: 121 12:12:42 -66.161132 0.039282 BFGS: 122 12:12:43 -66.161908 0.046053 BFGS: 123 12:12:43 -66.162995 0.046035 BFGS: 124 12:12:44 -66.163886 0.031952 BFGS: 125 12:12:45 -66.164228 0.011065 BFGS: 126 12:12:45 -66.164280 0.002251 BFGS: 127 12:12:46 -66.164286 0.002247 BFGS: 128 12:12:47 -66.164289 0.001558 BFGS: 129 12:12:47 -66.164289 0.000590 BFGS: 130 12:12:48 -66.164289 0.000149 BFGS: 131 12:12:49 -66.164289 0.000017 BFGS: 132 12:12:50 -66.164289 0.000008 BFGS: 133 12:12:50 -66.164289 0.000003 BFGS: 134 12:12:51 -66.164289 0.000001 BFGS: 135 12:12:52 -66.164289 0.000000 BFGS: 136 12:12:53 -66.164289 0.000000 BFGS: 137 12:12:53 -66.164289 0.000000 BFGS: 138 12:12:54 -66.164289 0.000000 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 12:13:37 -58.843715 6.996332 BFGS: 1 12:13:37 -60.768905 2.782866 BFGS: 2 12:13:38 -61.977824 1.851333 BFGS: 3 12:13:39 -62.859593 1.781408 BFGS: 4 12:13:40 -63.492316 2.458358 BFGS: 5 12:13:40 -63.946216 2.373226 BFGS: 6 12:13:41 -64.341309 1.185558 BFGS: 7 12:13:42 -64.570459 1.127881 BFGS: 8 12:13:43 -64.772507 1.118194 BFGS: 9 12:13:43 -64.951865 1.154668 BFGS: 10 12:13:44 -65.094672 1.151731 BFGS: 11 12:13:45 -65.200726 1.100244 BFGS: 12 12:13:45 -65.288707 0.968905 BFGS: 13 12:13:46 -65.377963 1.206112 BFGS: 14 12:13:47 -65.473082 1.215947 BFGS: 15 12:13:47 -65.565645 1.134503 BFGS: 16 12:13:48 -65.650555 1.051157 BFGS: 17 12:13:49 -65.728118 0.983079 BFGS: 18 12:13:50 -65.799650 0.921701 BFGS: 19 12:13:51 -65.866259 0.853343 BFGS: 20 12:13:52 -65.928838 0.765925 BFGS: 21 12:13:52 -65.987959 0.653586 BFGS: 22 12:13:53 -66.043608 0.520950 BFGS: 23 12:13:54 -66.095279 0.402886 BFGS: 24 12:13:55 -66.142866 0.444734 BFGS: 25 12:13:56 -66.184774 0.413017 BFGS: 26 12:13:57 -66.217602 0.447858 BFGS: 27 12:13:58 -66.261937 0.466301 BFGS: 28 12:13:59 -66.298313 0.355101 BFGS: 29 12:14:00 -66.328230 0.308412 BFGS: 30 12:14:01 -66.343037 0.283880 BFGS: 31 12:14:01 -66.357333 0.213526 BFGS: 32 12:14:02 -66.363141 0.082709 BFGS: 33 12:14:03 -66.364235 0.084584 BFGS: 34 12:14:05 -66.364861 0.046688 BFGS: 35 12:14:06 -66.365835 0.048738 BFGS: 36 12:14:07 -66.367164 0.050249 BFGS: 37 12:14:08 -66.367545 0.050190 BFGS: 38 12:14:09 -66.368020 0.048966 BFGS: 39 12:14:10 -66.368638 0.049315 BFGS: 40 12:14:11 -66.369270 0.041617 BFGS: 41 12:14:12 -66.369696 0.038484 BFGS: 42 12:14:13 -66.370034 0.042496 BFGS: 43 12:14:14 -66.370528 0.051370 BFGS: 44 12:14:15 -66.371310 0.062143 BFGS: 45 12:14:16 -66.372144 0.065443 BFGS: 46 12:14:17 -66.372653 0.063988 BFGS: 47 12:14:18 -66.372929 0.050963 BFGS: 48 12:14:18 -66.373175 0.034299 BFGS: 49 12:14:19 -66.373499 0.041368 BFGS: 50 12:14:20 -66.373849 0.035330 BFGS: 51 12:14:21 -66.374070 0.034320 BFGS: 52 12:14:22 -66.374190 0.028629 BFGS: 53 12:14:23 -66.374332 0.024590 BFGS: 54 12:14:24 -66.374589 0.038060 BFGS: 55 12:14:24 -66.374954 0.040722 BFGS: 56 12:14:25 -66.375276 0.024735 BFGS: 57 12:14:26 -66.375443 0.022076 BFGS: 58 12:14:27 -66.375543 0.018758 BFGS: 59 12:14:28 -66.375652 0.021156 BFGS: 60 12:14:29 -66.375769 0.020761 BFGS: 61 12:14:29 -66.375841 0.017993 BFGS: 62 12:14:30 -66.375871 0.017936 BFGS: 63 12:14:31 -66.375896 0.017888 BFGS: 64 12:14:32 -66.375949 0.017688 BFGS: 65 12:14:33 -66.376069 0.025940 BFGS: 66 12:14:34 -66.376318 0.039418 BFGS: 67 12:14:35 -66.376714 0.045806 BFGS: 68 12:14:36 -66.377143 0.047785 BFGS: 69 12:14:37 -66.377470 0.037888 BFGS: 70 12:14:38 -66.377698 0.028216 BFGS: 71 12:14:39 -66.377904 0.024543 BFGS: 72 12:14:40 -66.378086 0.019256 BFGS: 73 12:14:40 -66.378164 0.009378 BFGS: 74 12:14:41 -66.378177 0.004550 BFGS: 75 12:14:42 -66.378178 0.004462 BFGS: 76 12:14:43 -66.378180 0.004344 BFGS: 77 12:14:44 -66.378182 0.003928 BFGS: 78 12:14:45 -66.378188 0.003571 BFGS: 79 12:14:46 -66.378197 0.004462 BFGS: 80 12:14:47 -66.378205 0.003565 BFGS: 81 12:14:49 -66.378208 0.003555 BFGS: 82 12:14:50 -66.378209 0.003428 BFGS: 83 12:14:51 -66.378210 0.003292 BFGS: 84 12:14:52 -66.378212 0.002986 BFGS: 85 12:14:53 -66.378216 0.003305 BFGS: 86 12:14:54 -66.378223 0.004112 BFGS: 87 12:14:55 -66.378233 0.003569 BFGS: 88 12:14:56 -66.378239 0.001674 BFGS: 89 12:14:56 -66.378240 0.000292 BFGS: 90 12:14:57 -66.378240 0.000028 BFGS: 91 12:14:58 -66.378240 0.000004 BFGS: 92 12:14:59 -66.378240 0.000000 BFGS: 93 12:15:00 -66.378240 0.000000 BFGS: 94 12:15:01 -66.378240 0.000000 BFGS: 95 12:15:02 -66.378240 0.000000 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