element(s): ['Al', 'Mg'] AFLOW prototype label: A2B_tI24_141_2e_e Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1791', '6.0469718', '0.12467986', '0.29233007', '0.95680761'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Mg'] representative atom coordinates = [[0. 0. 0.24967986] [0. 0. 0.41733007] [0. 0. 0.08180761]] spacegroup = 141 cell = [[4.1791, 0, 0], [0, 4.1791, 0], [0, 0, 25.2709]] ========================================= Step Time Energy fmax BFGS: 0 17:09:48 -127.164713 9.043817 BFGS: 1 17:09:48 -128.842245 9.132107 BFGS: 2 17:09:49 -130.629034 9.219979 BFGS: 3 17:09:49 -132.552254 9.299994 BFGS: 4 17:09:50 -134.647312 9.370246 BFGS: 5 17:09:50 -136.930538 9.426325 BFGS: 6 17:09:51 -139.422220 9.526275 BFGS: 7 17:09:51 -142.141719 9.652071 BFGS: 8 17:09:51 -145.104200 9.773005 BFGS: 9 17:09:52 -148.305754 9.882896 BFGS: 10 17:09:52 -151.737624 9.992971 BFGS: 11 17:09:53 -155.361419 10.048666 BFGS: 12 17:09:54 -159.162321 10.051493 BFGS: 13 17:09:54 -163.006642 9.976574 BFGS: 14 17:09:54 -166.702875 9.810583 BFGS: 15 17:09:55 -170.270789 9.511745 BFGS: 16 17:09:55 -173.420777 9.107735 BFGS: 17 17:09:56 -175.893890 8.669239 BFGS: 18 17:09:56 -177.763450 8.261610 BFGS: 19 17:09:56 -179.216967 7.927344 BFGS: 20 17:09:57 -180.418259 7.667287 BFGS: 21 17:09:57 -181.473967 7.467545 BFGS: 22 17:09:57 -182.445184 7.312877 BFGS: 23 17:09:58 -183.365892 7.190995 BFGS: 24 17:09:58 -184.255341 7.092812 BFGS: 25 17:09:59 -185.124838 7.011728 BFGS: 26 17:09:59 -185.981345 6.942863 BFGS: 27 17:10:00 -186.829309 6.882530 BFGS: 28 17:10:00 -187.671646 6.827873 BFGS: 29 17:10:01 -188.510310 6.778183 BFGS: 30 17:10:01 -189.346635 6.728534 BFGS: 31 17:10:01 -190.181258 6.679208 BFGS: 32 17:10:01 -191.014611 6.629738 BFGS: 33 17:10:02 -191.846898 6.578546 BFGS: 34 17:10:03 -192.678158 6.525603 BFGS: 35 17:10:03 -193.509031 6.475526 BFGS: 36 17:10:03 -194.338772 6.417970 BFGS: 37 17:10:04 -195.167222 6.357545 BFGS: 38 17:10:04 -195.996014 6.317177 BFGS: 39 17:10:05 -196.822589 6.250982 BFGS: 40 17:10:05 -197.647496 6.181553 BFGS: 41 17:10:06 -198.470679 6.109857 BFGS: 42 17:10:06 -199.292118 6.033638 BFGS: 43 17:10:07 -200.111535 5.953773 BFGS: 44 17:10:07 -200.928848 5.870132 BFGS: 45 17:10:07 -201.743992 5.783242 BFGS: 46 17:10:08 -202.557139 5.691689 BFGS: 47 17:10:08 -203.367896 5.595972 BFGS: 48 17:10:08 -204.176218 5.496283 BFGS: 49 17:10:09 -204.982271 5.391786 BFGS: 50 17:10:09 -205.785828 5.285996 BFGS: 51 17:10:10 -206.586737 5.172243 BFGS: 52 17:10:10 -207.384770 5.180843 BFGS: 53 17:10:10 -208.179853 5.450633 BFGS: 54 17:10:11 -208.973084 5.720679 BFGS: 55 17:10:11 -209.763122 5.994566 BFGS: 56 17:10:11 -210.549795 6.272120 BFGS: 57 17:10:11 -211.332979 6.553308 BFGS: 58 17:10:11 -212.112535 6.838069 BFGS: 59 17:10:11 -212.888568 7.126339 BFGS: 60 17:10:12 -213.660946 7.418006 BFGS: 61 17:10:12 -214.429538 7.712341 BFGS: 62 17:10:12 -215.193918 8.010780 BFGS: 63 17:10:13 -215.953953 8.312324 BFGS: 64 17:10:13 -216.709464 8.616926 BFGS: 65 17:10:13 -217.460983 8.919852 BFGS: 66 17:10:13 -218.207403 9.230635 BFGS: 67 17:10:13 -218.948911 9.544425 BFGS: 68 17:10:13 -219.688292 9.860142 BFGS: 69 17:10:13 -220.423409 10.179386 BFGS: 70 17:10:13 -221.152902 10.500950 BFGS: 71 17:10:13 -221.876644 10.827857 BFGS: 72 17:10:13 -222.595470 11.153617 BFGS: 73 17:10:13 -223.308203 11.487474 BFGS: 74 17:10:13 -224.015921 11.817374 BFGS: 75 17:10:13 -224.717267 12.148082 BFGS: 76 17:10:13 -225.411927 12.480163 BFGS: 77 17:10:13 -226.099766 12.813251 BFGS: 78 17:10:13 -226.780678 13.146981 BFGS: 79 17:10:13 -227.454730 13.481794 BFGS: 80 17:10:13 -228.121885 13.815777 BFGS: 81 17:10:13 -228.782592 14.143588 BFGS: 82 17:10:13 -229.436694 14.476446 BFGS: 83 17:10:13 -230.083880 14.807063 BFGS: 84 17:10:14 -230.724285 15.134442 BFGS: 85 17:10:14 -231.351484 15.454116 BFGS: 86 17:10:14 -231.951904 15.756609 BFGS: 87 17:10:14 -232.530220 16.048168 BFGS: 88 17:10:14 -233.084182 16.315549 BFGS: 89 17:10:14 -233.616658 16.563148 BFGS: 90 17:10:14 -234.129967 16.789662 BFGS: 91 17:10:14 -234.626064 16.994324 BFGS: 92 17:10:14 -235.108936 17.172046 BFGS: 93 17:10:14 -235.580858 17.331466 BFGS: 94 17:10:14 -236.043410 17.464905 BFGS: 95 17:10:14 -236.498471 17.572013 BFGS: 96 17:10:14 -236.948476 17.650672 BFGS: 97 17:10:14 -237.395645 17.700362 BFGS: 98 17:10:14 -237.842483 17.719053 BFGS: 99 17:10:14 -238.291530 17.705466 BFGS: 100 17:10:14 -238.745203 17.654811 BFGS: 101 17:10:14 -239.205342 17.572047 BFGS: 102 17:10:14 -239.675467 17.452489 BFGS: 103 17:10:14 -240.156807 17.291337 BFGS: 104 17:10:14 -240.652827 17.086724 BFGS: 105 17:10:14 -241.166774 16.825533 BFGS: 106 17:10:14 -241.697922 16.527373 BFGS: 107 17:10:14 -242.250165 16.176198 BFGS: 108 17:10:15 -242.830028 15.763830 BFGS: 109 17:10:15 -243.443115 15.282343 BFGS: 110 17:10:15 -244.095382 14.723122 BFGS: 111 17:10:15 -244.793772 14.074687 BFGS: 112 17:10:15 -245.547483 13.322494 BFGS: 113 17:10:15 -246.368226 12.446396 BFGS: 114 17:10:15 -247.269930 11.421289 BFGS: 115 17:10:15 -248.277716 10.201523 BFGS: 116 17:10:15 -249.427969 9.207004 BFGS: 117 17:10:15 -250.784505 8.427549 BFGS: 118 17:10:15 -252.137472 7.416695 BFGS: 119 17:10:15 -253.153413 6.442365 BFGS: 120 17:10:15 -253.963800 5.485767 BFGS: 121 17:10:15 -254.628008 4.543778 BFGS: 122 17:10:15 -255.170203 3.629905 BFGS: 123 17:10:15 -255.604966 2.799039 BFGS: 124 17:10:15 -255.930798 1.936789 BFGS: 125 17:10:15 -256.146103 1.083297 BFGS: 126 17:10:15 -256.249606 0.370444 BFGS: 127 17:10:15 -256.260282 0.279123 BFGS: 128 17:10:15 -256.262309 0.176859 BFGS: 129 17:10:15 -256.263547 0.052716 BFGS: 130 17:10:15 -256.263614 0.034096 BFGS: 131 17:10:15 -256.263635 0.025124 BFGS: 132 17:10:15 -256.263676 0.022412 BFGS: 133 17:10:15 -256.263738 0.024191 BFGS: 134 17:10:15 -256.263792 0.015694 BFGS: 135 17:10:16 -256.263811 0.005580 BFGS: 136 17:10:16 -256.263813 0.000989 BFGS: 137 17:10:16 -256.263813 0.000251 BFGS: 138 17:10:16 -256.263813 0.000119 BFGS: 139 17:10:16 -256.263813 0.000024 BFGS: 140 17:10:16 -256.263813 0.000004 BFGS: 141 17:10:16 -256.263813 0.000000 BFGS: 142 17:10:16 -256.263813 0.000000 BFGS: 143 17:10:16 -256.263813 0.000000 Minimization converged after 143 steps. Maximum force component: 1.0533433726762882e-09 eV/Angstrom Maximum stress component: 3.618547591029065e-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', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[0.00000000e+00 1.08166886e-32 2.50141689e-01] [5.00000000e-01 5.00000000e-01 7.50141689e-01] [4.29109276e-32 5.00000000e-01 5.00141689e-01] [5.00000000e-01 2.88445030e-32 1.41688778e-04] [5.00000000e-01 5.04778803e-32 4.99858311e-01] [0.00000000e+00 5.00000000e-01 9.99858311e-01] [5.00000000e-01 5.00000000e-01 2.49858311e-01] [0.00000000e+00 6.49001318e-32 7.49858311e-01] [1.35398393e-32 2.16333773e-32 4.17819264e-01] [5.00000000e-01 5.00000000e-01 9.17819264e-01] [0.00000000e+00 5.00000000e-01 6.67819264e-01] [5.00000000e-01 3.60556288e-33 1.67819264e-01] [5.00000000e-01 1.44222515e-32 3.32180736e-01] [0.00000000e+00 5.00000000e-01 8.32180736e-01] [5.00000000e-01 5.00000000e-01 8.21807356e-02] [8.41032086e-33 0.00000000e+00 5.82180736e-01] [0.00000000e+00 0.00000000e+00 8.45478096e-02] [5.00000000e-01 5.00000000e-01 5.84547810e-01] [0.00000000e+00 5.00000000e-01 3.34547810e-01] [5.00000000e-01 0.00000000e+00 8.34547810e-01] [5.00000000e-01 0.00000000e+00 6.65452190e-01] [3.97840710e-32 5.00000000e-01 1.65452190e-01] [5.00000000e-01 5.00000000e-01 4.15452190e-01] [0.00000000e+00 0.00000000e+00 9.15452190e-01]] cellpar = Cell([[3.418592897046728, 6.136286657729984e-38, -6.675741560952531e-36], [-7.290457052434646e-36, 3.4185928970467363, -4.430915561658462e-17], [-5.124546979702453e-34, -2.7811605296441794e-16, 20.477773817176224]]) forces = [[ 1.87129822e-46 9.95352742e-29 -7.47773840e-12] [ 1.87129822e-46 1.00209473e-28 -7.47773840e-12] [ 2.02259572e-30 9.88610756e-29 -7.47773840e-12] [ 1.34839714e-30 1.04254664e-28 -7.47773840e-12] [-1.87129822e-46 -1.03243366e-28 7.47773840e-12] [-1.87129822e-46 -9.91981749e-29 7.47773840e-12] [ 6.74198572e-31 -1.06951459e-28 7.47773840e-12] [-3.37099286e-30 -1.01557870e-28 7.47773840e-12] [-2.98274654e-45 -1.61574275e-27 1.19191041e-10] [-2.98274654e-45 -1.61810244e-27 1.19191041e-10] [-2.02259572e-30 -1.61978794e-27 1.19191041e-10] [ 1.34839714e-30 -1.62046214e-27 1.19191041e-10] [ 2.98274654e-45 1.62315893e-27 -1.19191041e-10] [ 2.98274654e-45 1.61270886e-27 -1.19191041e-10] [-1.34839714e-30 1.61607985e-27 -1.19191041e-10] [-6.74198572e-31 1.61843954e-27 -1.19191041e-10] [-1.34839714e-30 -1.43098825e-26 1.05334337e-09] [-3.37099286e-30 -1.43021292e-26 1.05334337e-09] [-6.74198572e-31 -1.43098825e-26 1.05334337e-09] [-2.63598360e-44 -1.43011179e-26 1.05334337e-09] [-1.34839714e-30 1.43068486e-26 -1.05334337e-09] [ 2.02259572e-30 1.43021292e-26 -1.05334337e-09] [ 1.34839714e-30 1.43024663e-26 -1.05334337e-09] [ 6.74198572e-31 1.43071857e-26 -1.05334337e-09]] stress = [-3.61854759e-11 -3.61854759e-11 -3.06347637e-11 2.16863911e-27 1.76072014e-33 -5.86437612e-49] energy per atom = -10.677658892095224 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0