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 13:50:30 -127.164713 9.043817 BFGS: 1 13:50:31 -128.842245 9.132107 BFGS: 2 13:50:31 -130.629034 9.219979 BFGS: 3 13:50:31 -132.552254 9.299994 BFGS: 4 13:50:31 -134.647312 9.370246 BFGS: 5 13:50:31 -136.930538 9.426325 BFGS: 6 13:50:31 -139.422220 9.526275 BFGS: 7 13:50:31 -142.141719 9.652071 BFGS: 8 13:50:31 -145.104200 9.773005 BFGS: 9 13:50:31 -148.305754 9.882896 BFGS: 10 13:50:31 -151.737624 9.992971 BFGS: 11 13:50:31 -155.361419 10.048666 BFGS: 12 13:50:31 -159.162321 10.051493 BFGS: 13 13:50:31 -163.006642 9.976574 BFGS: 14 13:50:31 -166.702875 9.810583 BFGS: 15 13:50:31 -170.270789 9.511745 BFGS: 16 13:50:31 -173.420777 9.107735 BFGS: 17 13:50:31 -175.893890 8.669239 BFGS: 18 13:50:31 -177.763450 8.261610 BFGS: 19 13:50:31 -179.216967 7.927344 BFGS: 20 13:50:31 -180.418259 7.667287 BFGS: 21 13:50:31 -181.473967 7.467545 BFGS: 22 13:50:31 -182.445184 7.312877 BFGS: 23 13:50:31 -183.365892 7.190995 BFGS: 24 13:50:31 -184.255341 7.092812 BFGS: 25 13:50:31 -185.124838 7.011728 BFGS: 26 13:50:31 -185.981345 6.942863 BFGS: 27 13:50:31 -186.829309 6.882530 BFGS: 28 13:50:31 -187.671646 6.827873 BFGS: 29 13:50:31 -188.510310 6.778183 BFGS: 30 13:50:31 -189.346635 6.728534 BFGS: 31 13:50:31 -190.181258 6.679208 BFGS: 32 13:50:31 -191.014611 6.629738 BFGS: 33 13:50:31 -191.846898 6.578546 BFGS: 34 13:50:31 -192.678158 6.525603 BFGS: 35 13:50:31 -193.509031 6.475526 BFGS: 36 13:50:32 -194.338772 6.417970 BFGS: 37 13:50:32 -195.167222 6.357545 BFGS: 38 13:50:32 -195.996014 6.317177 BFGS: 39 13:50:32 -196.822589 6.250982 BFGS: 40 13:50:32 -197.647496 6.181553 BFGS: 41 13:50:32 -198.470679 6.109857 BFGS: 42 13:50:32 -199.292118 6.033638 BFGS: 43 13:50:32 -200.111535 5.953773 BFGS: 44 13:50:32 -200.928848 5.870132 BFGS: 45 13:50:32 -201.743992 5.783242 BFGS: 46 13:50:32 -202.557139 5.691689 BFGS: 47 13:50:32 -203.367896 5.595972 BFGS: 48 13:50:32 -204.176218 5.496283 BFGS: 49 13:50:32 -204.982271 5.391786 BFGS: 50 13:50:32 -205.785828 5.285996 BFGS: 51 13:50:32 -206.586737 5.172243 BFGS: 52 13:50:32 -207.384770 5.180843 BFGS: 53 13:50:32 -208.179853 5.450633 BFGS: 54 13:50:32 -208.973084 5.720679 BFGS: 55 13:50:32 -209.763122 5.994566 BFGS: 56 13:50:32 -210.549795 6.272120 BFGS: 57 13:50:32 -211.332979 6.553308 BFGS: 58 13:50:32 -212.112535 6.838069 BFGS: 59 13:50:32 -212.888568 7.126339 BFGS: 60 13:50:32 -213.660946 7.418006 BFGS: 61 13:50:32 -214.429538 7.712341 BFGS: 62 13:50:32 -215.193918 8.010780 BFGS: 63 13:50:33 -215.953953 8.312324 BFGS: 64 13:50:33 -216.709464 8.616926 BFGS: 65 13:50:33 -217.460983 8.919852 BFGS: 66 13:50:33 -218.207403 9.230635 BFGS: 67 13:50:33 -218.948911 9.544425 BFGS: 68 13:50:33 -219.688292 9.860142 BFGS: 69 13:50:33 -220.423409 10.179386 BFGS: 70 13:50:33 -221.152902 10.500950 BFGS: 71 13:50:33 -221.876644 10.827857 BFGS: 72 13:50:33 -222.595470 11.153617 BFGS: 73 13:50:33 -223.308203 11.487474 BFGS: 74 13:50:33 -224.015921 11.817374 BFGS: 75 13:50:33 -224.717267 12.148082 BFGS: 76 13:50:33 -225.411927 12.480163 BFGS: 77 13:50:33 -226.099766 12.813251 BFGS: 78 13:50:33 -226.780678 13.146981 BFGS: 79 13:50:33 -227.454730 13.481794 BFGS: 80 13:50:33 -228.121885 13.815777 BFGS: 81 13:50:33 -228.782592 14.143588 BFGS: 82 13:50:33 -229.436694 14.476446 BFGS: 83 13:50:33 -230.083880 14.807063 BFGS: 84 13:50:33 -230.724285 15.134442 BFGS: 85 13:50:33 -231.351484 15.454116 BFGS: 86 13:50:33 -231.951904 15.756609 BFGS: 87 13:50:33 -232.530220 16.048168 BFGS: 88 13:50:33 -233.084182 16.315549 BFGS: 89 13:50:33 -233.616658 16.563148 BFGS: 90 13:50:33 -234.129967 16.789662 BFGS: 91 13:50:34 -234.626064 16.994324 BFGS: 92 13:50:34 -235.108936 17.172046 BFGS: 93 13:50:34 -235.580858 17.331466 BFGS: 94 13:50:34 -236.043410 17.464905 BFGS: 95 13:50:34 -236.498471 17.572013 BFGS: 96 13:50:34 -236.948476 17.650672 BFGS: 97 13:50:34 -237.395645 17.700362 BFGS: 98 13:50:34 -237.842483 17.719053 BFGS: 99 13:50:34 -238.291530 17.705466 BFGS: 100 13:50:34 -238.745203 17.654811 BFGS: 101 13:50:34 -239.205342 17.572047 BFGS: 102 13:50:34 -239.675467 17.452489 BFGS: 103 13:50:34 -240.156807 17.291337 BFGS: 104 13:50:34 -240.652827 17.086724 BFGS: 105 13:50:34 -241.166774 16.825533 BFGS: 106 13:50:34 -241.697922 16.527373 BFGS: 107 13:50:34 -242.250165 16.176198 BFGS: 108 13:50:34 -242.830028 15.763830 BFGS: 109 13:50:35 -243.443115 15.282343 BFGS: 110 13:50:35 -244.095382 14.723122 BFGS: 111 13:50:35 -244.793772 14.074687 BFGS: 112 13:50:35 -245.547483 13.322494 BFGS: 113 13:50:35 -246.368226 12.446396 BFGS: 114 13:50:35 -247.269930 11.421289 BFGS: 115 13:50:35 -248.277716 10.201523 BFGS: 116 13:50:35 -249.427969 9.207004 BFGS: 117 13:50:35 -250.784505 8.427549 BFGS: 118 13:50:36 -252.137472 7.416695 BFGS: 119 13:50:36 -253.153413 6.442365 BFGS: 120 13:50:36 -253.963800 5.485767 BFGS: 121 13:50:36 -254.628008 4.543778 BFGS: 122 13:50:36 -255.170203 3.629905 BFGS: 123 13:50:36 -255.604966 2.799039 BFGS: 124 13:50:36 -255.930798 1.936789 BFGS: 125 13:50:36 -256.146103 1.083297 BFGS: 126 13:50:36 -256.249606 0.370444 BFGS: 127 13:50:36 -256.260282 0.279123 BFGS: 128 13:50:36 -256.262309 0.176859 BFGS: 129 13:50:36 -256.263547 0.052716 BFGS: 130 13:50:36 -256.263614 0.034096 BFGS: 131 13:50:36 -256.263635 0.025124 BFGS: 132 13:50:37 -256.263676 0.022412 BFGS: 133 13:50:37 -256.263738 0.024191 BFGS: 134 13:50:37 -256.263792 0.015694 BFGS: 135 13:50:37 -256.263811 0.005580 BFGS: 136 13:50:37 -256.263813 0.000989 BFGS: 137 13:50:37 -256.263813 0.000251 BFGS: 138 13:50:37 -256.263813 0.000119 BFGS: 139 13:50:37 -256.263813 0.000024 BFGS: 140 13:50:37 -256.263813 0.000004 BFGS: 141 13:50:37 -256.263813 0.000000 BFGS: 142 13:50:38 -256.263813 0.000000 BFGS: 143 13:50:38 -256.263813 0.000000 Minimization converged after 143 steps. Maximum force component: 1.0533729306452924e-09 eV/Angstrom Maximum stress component: 3.6189315854700936e-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 = [[1.54665860e-32 1.08166886e-32 2.50141689e-01] [5.00000000e-01 5.00000000e-01 7.50141689e-01] [6.86766612e-33 5.00000000e-01 5.00141689e-01] [5.00000000e-01 6.49001318e-32 1.41688778e-04] [5.00000000e-01 1.80278144e-32 4.99858311e-01] [2.98765258e-32 5.00000000e-01 9.99858311e-01] [5.00000000e-01 5.00000000e-01 2.49858311e-01] [7.74344397e-34 9.37446348e-32 7.49858311e-01] [0.00000000e+00 2.52389401e-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 3.33514566e-32 1.67819264e-01] [5.00000000e-01 0.00000000e+00 3.32180736e-01] [0.00000000e+00 5.00000000e-01 8.32180736e-01] [5.00000000e-01 5.00000000e-01 8.21807356e-02] [0.00000000e+00 0.00000000e+00 5.82180736e-01] [1.29801604e-32 0.00000000e+00 8.45478096e-02] [5.00000000e-01 5.00000000e-01 5.84547810e-01] [1.09275506e-32 5.00000000e-01 3.34547810e-01] [5.00000000e-01 0.00000000e+00 8.34547810e-01] [5.00000000e-01 0.00000000e+00 6.65452190e-01] [0.00000000e+00 5.00000000e-01 1.65452190e-01] [5.00000000e-01 5.00000000e-01 4.15452190e-01] [4.48854868e-32 6.49001318e-32 9.15452190e-01]] cellpar = Cell([[3.4185928970467363, 4.108554333345594e-36, -2.529461157250099e-37], [5.421318621022181e-36, 3.4185928970467274, -2.102427943133445e-17], [-3.627594287690626e-36, -1.5826732314231502e-16, 20.47777381717622]]) forces = [[-2.02259572e-30 5.57815391e-29 -7.56635078e-12] [-6.74198572e-31 5.71299362e-29 -7.56635078e-12] [-1.34839714e-30 6.30291737e-29 -7.56635078e-12] [-2.02259572e-30 5.27476455e-29 -7.56635078e-12] [ 4.04519143e-30 -6.10487154e-29 7.56635078e-12] [ 3.37099286e-30 -5.98267305e-29 7.56635078e-12] [-1.34839714e-30 -6.53888687e-29 7.56635078e-12] [ 1.34839714e-30 -5.82255089e-29 7.56635078e-12] [-6.74198572e-31 -9.22451597e-28 1.19091778e-10] [ 6.74198572e-31 -9.20934650e-28 1.19091778e-10] [-2.10968564e-47 -9.17732207e-28 1.19091778e-10] [-2.02259572e-30 -9.23210070e-28 1.19091778e-10] [ 2.10968564e-47 9.22704421e-28 -1.19091778e-10] [ 2.10968564e-47 9.16847321e-28 -1.19091778e-10] [ 2.10968564e-47 9.20639688e-28 -1.19091778e-10] [ 2.10968564e-47 9.25654040e-28 -1.19091778e-10] [-1.34839714e-30 -8.14160025e-27 1.05337293e-09] [-3.37099286e-31 -8.14145277e-27 1.05337293e-09] [ 3.37099286e-31 -8.14250621e-27 1.05337293e-09] [ 3.37099286e-31 -8.13930376e-27 1.05337293e-09] [ 6.74198572e-31 8.14486590e-27 -1.05337293e-09] [-6.74198572e-31 8.13837674e-27 -1.05337293e-09] [ 3.37099286e-31 8.14065216e-27 -1.05337293e-09] [ 3.37099286e-31 8.14183201e-27 -1.05337293e-09]] stress = [-3.61893159e-11 -3.61893159e-11 -3.06401917e-11 1.28681815e-27 7.04288056e-34 7.81916816e-50] energy per atom = -10.677658892095222 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0