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 18:35:04 -127.164713 9.0438 BFGS: 1 18:35:04 -128.842245 9.1321 BFGS: 2 18:35:04 -130.629034 9.2200 BFGS: 3 18:35:04 -132.552254 9.3000 BFGS: 4 18:35:04 -134.647312 9.3702 BFGS: 5 18:35:04 -136.930538 9.4263 BFGS: 6 18:35:04 -139.422220 9.5263 BFGS: 7 18:35:04 -142.141719 9.6521 BFGS: 8 18:35:04 -145.104200 9.7730 BFGS: 9 18:35:04 -148.305754 9.8829 BFGS: 10 18:35:04 -151.737624 9.9930 BFGS: 11 18:35:04 -155.361419 10.0487 BFGS: 12 18:35:04 -159.162321 10.0515 BFGS: 13 18:35:04 -163.006642 9.9766 BFGS: 14 18:35:04 -166.702875 9.8106 BFGS: 15 18:35:04 -170.270789 9.5117 BFGS: 16 18:35:04 -173.420777 9.1077 BFGS: 17 18:35:04 -175.893890 8.6692 BFGS: 18 18:35:04 -177.763450 8.2616 BFGS: 19 18:35:04 -179.216967 7.9273 BFGS: 20 18:35:04 -180.418259 7.6673 BFGS: 21 18:35:04 -181.473967 7.4675 BFGS: 22 18:35:04 -182.445184 7.3129 BFGS: 23 18:35:04 -183.365892 7.1910 BFGS: 24 18:35:04 -184.255341 7.0928 BFGS: 25 18:35:04 -185.124838 7.0117 BFGS: 26 18:35:04 -185.981345 6.9429 BFGS: 27 18:35:04 -186.829309 6.8825 BFGS: 28 18:35:05 -187.671646 6.8279 BFGS: 29 18:35:05 -188.510310 6.7782 BFGS: 30 18:35:05 -189.346635 6.7285 BFGS: 31 18:35:05 -190.181258 6.6792 BFGS: 32 18:35:05 -191.014611 6.6297 BFGS: 33 18:35:05 -191.846898 6.5785 BFGS: 34 18:35:05 -192.678158 6.5256 BFGS: 35 18:35:05 -193.509031 6.4755 BFGS: 36 18:35:05 -194.338772 6.4180 BFGS: 37 18:35:05 -195.167222 6.3575 BFGS: 38 18:35:05 -195.996014 6.3172 BFGS: 39 18:35:05 -196.822589 6.2510 BFGS: 40 18:35:05 -197.647496 6.1816 BFGS: 41 18:35:05 -198.470679 6.1099 BFGS: 42 18:35:05 -199.292118 6.0336 BFGS: 43 18:35:05 -200.111535 5.9538 BFGS: 44 18:35:05 -200.928848 5.8701 BFGS: 45 18:35:05 -201.743992 5.7832 BFGS: 46 18:35:05 -202.557139 5.6917 BFGS: 47 18:35:05 -203.367896 5.5960 BFGS: 48 18:35:05 -204.176218 5.4963 BFGS: 49 18:35:05 -204.982271 5.3918 BFGS: 50 18:35:05 -205.785828 5.2860 BFGS: 51 18:35:05 -206.586737 5.1722 BFGS: 52 18:35:05 -207.384770 5.1808 BFGS: 53 18:35:05 -208.179853 5.4506 BFGS: 54 18:35:05 -208.973084 5.7207 BFGS: 55 18:35:05 -209.763122 5.9946 BFGS: 56 18:35:05 -210.549795 6.2721 BFGS: 57 18:35:05 -211.332979 6.5533 BFGS: 58 18:35:05 -212.112535 6.8381 BFGS: 59 18:35:05 -212.888568 7.1263 BFGS: 60 18:35:05 -213.660946 7.4180 BFGS: 61 18:35:05 -214.429538 7.7123 BFGS: 62 18:35:05 -215.193918 8.0108 BFGS: 63 18:35:05 -215.953953 8.3123 BFGS: 64 18:35:05 -216.709464 8.6169 BFGS: 65 18:35:05 -217.460983 8.9199 BFGS: 66 18:35:05 -218.207403 9.2306 BFGS: 67 18:35:05 -218.948911 9.5444 BFGS: 68 18:35:06 -219.688292 9.8601 BFGS: 69 18:35:06 -220.423409 10.1794 BFGS: 70 18:35:06 -221.152902 10.5009 BFGS: 71 18:35:06 -221.876644 10.8279 BFGS: 72 18:35:06 -222.595470 11.1536 BFGS: 73 18:35:06 -223.308203 11.4875 BFGS: 74 18:35:06 -224.015921 11.8174 BFGS: 75 18:35:06 -224.717267 12.1481 BFGS: 76 18:35:06 -225.411927 12.4802 BFGS: 77 18:35:06 -226.099766 12.8133 BFGS: 78 18:35:06 -226.780678 13.1470 BFGS: 79 18:35:06 -227.454730 13.4818 BFGS: 80 18:35:06 -228.121885 13.8158 BFGS: 81 18:35:06 -228.782592 14.1436 BFGS: 82 18:35:06 -229.436694 14.4764 BFGS: 83 18:35:06 -230.083880 14.8071 BFGS: 84 18:35:06 -230.724285 15.1344 BFGS: 85 18:35:06 -231.351484 15.4541 BFGS: 86 18:35:06 -231.951904 15.7566 BFGS: 87 18:35:06 -232.530220 16.0482 BFGS: 88 18:35:06 -233.084182 16.3155 BFGS: 89 18:35:06 -233.616658 16.5631 BFGS: 90 18:35:06 -234.129967 16.7897 BFGS: 91 18:35:06 -234.626064 16.9943 BFGS: 92 18:35:06 -235.108936 17.1720 BFGS: 93 18:35:06 -235.580858 17.3315 BFGS: 94 18:35:06 -236.043410 17.4649 BFGS: 95 18:35:06 -236.498471 17.5720 BFGS: 96 18:35:06 -236.948476 17.6507 BFGS: 97 18:35:06 -237.395645 17.7004 BFGS: 98 18:35:06 -237.842483 17.7191 BFGS: 99 18:35:06 -238.291530 17.7055 BFGS: 100 18:35:06 -238.745203 17.6548 BFGS: 101 18:35:06 -239.205342 17.5720 BFGS: 102 18:35:06 -239.675467 17.4525 BFGS: 103 18:35:06 -240.156807 17.2913 BFGS: 104 18:35:06 -240.652827 17.0867 BFGS: 105 18:35:07 -241.166774 16.8255 BFGS: 106 18:35:07 -241.697922 16.5274 BFGS: 107 18:35:07 -242.250165 16.1762 BFGS: 108 18:35:07 -242.830028 15.7638 BFGS: 109 18:35:07 -243.443115 15.2823 BFGS: 110 18:35:07 -244.095382 14.7231 BFGS: 111 18:35:07 -244.793772 14.0747 BFGS: 112 18:35:07 -245.547483 13.3225 BFGS: 113 18:35:07 -246.368226 12.4464 BFGS: 114 18:35:07 -247.269930 11.4213 BFGS: 115 18:35:07 -248.277716 10.2015 BFGS: 116 18:35:07 -249.427969 9.2070 BFGS: 117 18:35:07 -250.784505 8.4275 BFGS: 118 18:35:07 -252.137472 7.4167 BFGS: 119 18:35:07 -253.153413 6.4424 BFGS: 120 18:35:07 -253.963800 5.4858 BFGS: 121 18:35:07 -254.628008 4.5438 BFGS: 122 18:35:07 -255.170203 3.6299 BFGS: 123 18:35:07 -255.604966 2.7990 BFGS: 124 18:35:07 -255.930798 1.9368 BFGS: 125 18:35:07 -256.146103 1.0833 BFGS: 126 18:35:07 -256.249606 0.3704 BFGS: 127 18:35:07 -256.260282 0.2791 BFGS: 128 18:35:07 -256.262309 0.1769 BFGS: 129 18:35:07 -256.263547 0.0527 BFGS: 130 18:35:07 -256.263614 0.0341 BFGS: 131 18:35:07 -256.263635 0.0251 BFGS: 132 18:35:07 -256.263676 0.0224 BFGS: 133 18:35:07 -256.263738 0.0242 BFGS: 134 18:35:07 -256.263792 0.0157 BFGS: 135 18:35:07 -256.263811 0.0056 BFGS: 136 18:35:08 -256.263813 0.0010 BFGS: 137 18:35:08 -256.263813 0.0003 BFGS: 138 18:35:08 -256.263813 0.0001 BFGS: 139 18:35:08 -256.263813 0.0000 BFGS: 140 18:35:08 -256.263813 0.0000 BFGS: 141 18:35:08 -256.263813 0.0000 BFGS: 142 18:35:08 -256.263813 0.0000 BFGS: 143 18:35:08 -256.263813 0.0000 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