element(s): ['Al', 'Fe', 'Mg', 'Si'] AFLOW prototype label: A8BC3D6_hP18_189_agh_b_f_i Parameter names: ['a', 'c/a', 'x3', 'x4', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.7492', '1.1286671', '0.57107309', '0.64523169', '0.28642639', '0.24286249', '0.26742212'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Fe', 'Mg', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.64523169 0. 0.5 ] [0.33333333 0.66666667 0.28642639] [0. 0. 0.5 ] [0.57107309 0. 0. ] [0.24286249 0. 0.26742212]] spacegroup = 189 cell = [[6.7492, 0, 0], [-3.3746, 5.8449786552219, 0], [0, 0, 7.6176]] ========================================= Step Time Energy fmax BFGS: 0 15:59:01 -150.869809 11.488511 BFGS: 1 15:59:01 -153.451747 11.717949 BFGS: 2 15:59:01 -155.897554 11.870290 BFGS: 3 15:59:01 -158.295826 11.984525 BFGS: 4 15:59:01 -160.657459 12.069644 BFGS: 5 15:59:01 -162.977404 12.125310 BFGS: 6 15:59:01 -165.244975 12.150635 BFGS: 7 15:59:01 -167.448346 12.143468 BFGS: 8 15:59:01 -169.577691 12.106544 BFGS: 9 15:59:01 -171.628549 12.046177 BFGS: 10 15:59:01 -173.602032 11.956747 BFGS: 11 15:59:01 -175.507696 11.852381 BFGS: 12 15:59:01 -177.352796 11.725130 BFGS: 13 15:59:01 -179.150100 11.584971 BFGS: 14 15:59:01 -180.908528 11.430611 BFGS: 15 15:59:01 -182.636090 11.254652 BFGS: 16 15:59:01 -184.339510 11.068088 BFGS: 17 15:59:01 -186.023082 10.857937 BFGS: 18 15:59:02 -187.687325 10.630613 BFGS: 19 15:59:02 -189.296404 10.388048 BFGS: 20 15:59:02 -190.847598 10.135909 BFGS: 21 15:59:02 -192.338783 9.876341 BFGS: 22 15:59:02 -193.768548 9.617418 BFGS: 23 15:59:03 -195.137657 9.350500 BFGS: 24 15:59:03 -196.447840 9.092422 BFGS: 25 15:59:03 -197.704950 8.839407 BFGS: 26 15:59:03 -198.915424 8.597511 BFGS: 27 15:59:03 -200.089486 8.367815 BFGS: 28 15:59:03 -201.237472 8.153621 BFGS: 29 15:59:03 -202.367472 7.949959 BFGS: 30 15:59:03 -203.487207 7.763443 BFGS: 31 15:59:03 -204.605811 7.577544 BFGS: 32 15:59:04 -205.726202 7.390346 BFGS: 33 15:59:04 -206.850537 7.242507 BFGS: 34 15:59:04 -207.979558 7.126157 BFGS: 35 15:59:04 -209.114497 6.988666 BFGS: 36 15:59:04 -210.255506 6.838100 BFGS: 37 15:59:04 -211.403532 6.673524 BFGS: 38 15:59:04 -212.555707 6.501919 BFGS: 39 15:59:04 -213.709227 6.289790 BFGS: 40 15:59:04 -214.866296 6.052134 BFGS: 41 15:59:04 -216.026048 5.781422 BFGS: 42 15:59:04 -217.184134 5.486274 BFGS: 43 15:59:04 -218.336926 5.152516 BFGS: 44 15:59:05 -219.480157 4.767794 BFGS: 45 15:59:05 -220.581157 4.341875 BFGS: 46 15:59:05 -221.617207 3.942954 BFGS: 47 15:59:05 -222.578183 3.859498 BFGS: 48 15:59:05 -223.454723 3.729647 BFGS: 49 15:59:05 -224.237251 3.551204 BFGS: 50 15:59:05 -224.916117 3.307459 BFGS: 51 15:59:05 -225.481205 2.998819 BFGS: 52 15:59:05 -225.922331 2.610531 BFGS: 53 15:59:05 -226.232338 2.127245 BFGS: 54 15:59:05 -226.408420 1.521922 BFGS: 55 15:59:06 -226.462747 1.310840 BFGS: 56 15:59:06 -226.482229 1.236369 BFGS: 57 15:59:06 -226.537258 1.041246 BFGS: 58 15:59:06 -226.573212 1.339363 BFGS: 59 15:59:06 -226.607646 1.513089 BFGS: 60 15:59:06 -226.645823 1.617657 BFGS: 61 15:59:06 -226.687869 1.691308 BFGS: 62 15:59:06 -226.732930 1.868656 BFGS: 63 15:59:06 -226.780065 2.154045 BFGS: 64 15:59:06 -226.828828 2.426756 BFGS: 65 15:59:07 -226.878045 2.696527 BFGS: 66 15:59:07 -226.927847 2.953075 BFGS: 67 15:59:07 -226.977810 3.209798 BFGS: 68 15:59:07 -227.027981 3.456701 BFGS: 69 15:59:07 -227.078115 3.697851 BFGS: 70 15:59:07 -227.127962 3.929895 BFGS: 71 15:59:07 -227.177573 4.156134 BFGS: 72 15:59:07 -227.226690 4.370001 BFGS: 73 15:59:07 -227.275470 4.566722 BFGS: 74 15:59:07 -227.323918 4.758303 BFGS: 75 15:59:08 -227.370574 4.939476 BFGS: 76 15:59:08 -227.416402 5.107517 BFGS: 77 15:59:08 -227.461386 5.261597 BFGS: 78 15:59:08 -227.505384 5.400886 BFGS: 79 15:59:08 -227.548738 5.523633 BFGS: 80 15:59:08 -227.591747 5.628154 BFGS: 81 15:59:08 -227.635255 5.711764 BFGS: 82 15:59:08 -227.680538 5.771326 BFGS: 83 15:59:08 -227.729636 5.802640 BFGS: 84 15:59:08 -227.785687 5.800107 BFGS: 85 15:59:08 -227.853277 5.756291 BFGS: 86 15:59:09 -227.939003 5.661221 BFGS: 87 15:59:09 -228.051963 5.523886 BFGS: 88 15:59:09 -228.204516 5.671292 BFGS: 89 15:59:09 -228.413353 5.789142 BFGS: 90 15:59:09 -228.697534 5.831419 BFGS: 91 15:59:09 -229.090948 5.768046 BFGS: 92 15:59:09 -229.611612 6.128000 BFGS: 93 15:59:09 -230.226895 6.438922 BFGS: 94 15:59:09 -230.767462 6.338126 BFGS: 95 15:59:09 -231.275049 5.774561 BFGS: 96 15:59:09 -231.711808 4.899667 BFGS: 97 15:59:10 -232.087222 3.393762 BFGS: 98 15:59:10 -232.293214 1.975565 BFGS: 99 15:59:10 -232.348735 0.834607 BFGS: 100 15:59:10 -232.373183 0.763587 BFGS: 101 15:59:10 -232.401253 0.662931 BFGS: 102 15:59:10 -232.435781 0.756627 BFGS: 103 15:59:10 -232.454943 0.741195 BFGS: 104 15:59:10 -232.488216 0.485089 BFGS: 105 15:59:10 -232.506349 0.377630 BFGS: 106 15:59:11 -232.519225 0.368031 BFGS: 107 15:59:11 -232.528569 0.274708 BFGS: 108 15:59:11 -232.534536 0.108814 BFGS: 109 15:59:11 -232.535813 0.026539 BFGS: 110 15:59:11 -232.535922 0.010333 BFGS: 111 15:59:11 -232.535930 0.005229 BFGS: 112 15:59:11 -232.535932 0.001690 BFGS: 113 15:59:11 -232.535932 0.000200 BFGS: 114 15:59:11 -232.535932 0.000030 BFGS: 115 15:59:12 -232.535932 0.000004 BFGS: 116 15:59:12 -232.535932 0.000000 BFGS: 117 15:59:12 -232.535932 0.000000 BFGS: 118 15:59:12 -232.535932 0.000000 Minimization converged after 118 steps. Maximum force component: 1.4604147519175872e-09 eV/Angstrom Maximum stress component: 4.0363026827657345e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Mg', 'Mg', 'Mg', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.32377016e-01 1.29630263e-33 5.00000000e-01] [1.00000000e+00 5.32377016e-01 5.00000000e-01] [4.67622984e-01 4.67622984e-01 5.00000000e-01] [3.33333333e-01 6.66666667e-01 2.61926378e-01] [3.33333333e-01 6.66666667e-01 7.38073622e-01] [6.66666667e-01 3.33333333e-01 7.38073622e-01] [6.66666667e-01 3.33333333e-01 2.61926378e-01] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.46256230e-01 3.43648721e-32 0.00000000e+00] [1.00000000e+00 5.46256230e-01 1.24862744e-35] [4.53743770e-01 4.53743770e-01 0.00000000e+00] [2.28933502e-01 0.00000000e+00 2.48923655e-01] [1.00000000e+00 2.28933502e-01 2.48923655e-01] [7.71066498e-01 7.71066498e-01 2.48923655e-01] [2.28933502e-01 0.00000000e+00 7.51076345e-01] [1.00000000e+00 2.28933502e-01 7.51076345e-01] [7.71066498e-01 7.71066498e-01 7.51076345e-01]] cellpar = Cell([[5.487707751750012, 2.6474934535851362e-17, 2.0204514586454224e-36], [-2.743853875875006, 4.752494321560274, 3.447835003986393e-36], [6.804415345659611e-36, 4.609904056859962e-36, 7.400342074084389]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.56851656e-10 -4.61499194e-27 -3.52291414e-46] [ 4.78425828e-10 -8.28657842e-10 -6.01173893e-46] [ 4.78425828e-10 8.28657842e-10 9.53465307e-46] [-1.73161524e-29 9.99748526e-30 -1.46041475e-09] [-1.73161524e-29 9.99748526e-30 1.46041475e-09] [ 1.73161524e-29 -9.99748526e-30 1.46041475e-09] [ 1.73161524e-29 -9.99748526e-30 -1.46041475e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.13467548e-10 3.92387352e-27 2.99500587e-46] [-4.06733774e-10 7.04483562e-10 5.11088056e-46] [-4.06733774e-10 -7.04483562e-10 4.86486712e-31] [-1.19956937e-09 -5.79533355e-27 1.03277549e-09] [ 5.99784683e-10 -1.03885754e-09 1.03277549e-09] [ 5.99784683e-10 1.03885754e-09 1.03277549e-09] [-1.19956937e-09 -5.79783292e-27 -1.03277549e-09] [ 5.99784683e-10 -1.03885754e-09 -1.03277549e-09] [ 5.99784683e-10 1.03885754e-09 -1.03277549e-09]] stress = [-2.44232138e-11 -2.44232138e-11 4.03630268e-11 -2.80373553e-33 1.61873746e-33 -2.81089006e-27] energy per atom = -12.918662875388488 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0