element(s): ['Al', 'Co'] AFLOW prototype label: A9B2_mP22_14_a4e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4146', '0.82412423', '0.91583286', '148.617', '0.35885633', '0.019535541', '0.71865394', '0.16230259', '0.30015505', '0.30322891', '0.1340445', '0.65929562', '0.24118451', '0.46586215', '0.12841632', '0.36267522', '0.34486289', '0.69610656', '0.69561547'] model name: EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Co'] representative atom coordinates = [[0. 0. 0. ] [0.64114367 0.01953554 0.64020239] [0.83769741 0.30015505 0.85907368] [0.8659555 0.65929562 0.89285999] [0.53413785 0.12841632 0.10318693] [0.65513711 0.69610656 0.64924742]] spacegroup = 14 cell = [[4.9375, 0, 0], [0, 7.7588, 0], [1.021410746173, 0, 8.5614866073365]] ========================================= Step Time Energy fmax BFGS: 0 17:10:26 -78.238754 0.4396 BFGS: 1 17:10:26 -78.266435 0.4026 BFGS: 2 17:10:26 -78.421103 0.2723 BFGS: 3 17:10:26 -78.473832 0.4649 BFGS: 4 17:10:26 -78.504176 0.4916 BFGS: 5 17:10:26 -78.623309 0.4728 BFGS: 6 17:10:26 -78.725446 0.3753 BFGS: 7 17:10:26 -78.803321 0.4503 BFGS: 8 17:10:26 -78.858384 0.5236 BFGS: 9 17:10:26 -78.895962 0.4846 BFGS: 10 17:10:26 -78.974800 0.3593 BFGS: 11 17:10:26 -79.030912 0.2781 BFGS: 12 17:10:26 -79.073324 0.2573 BFGS: 13 17:10:26 -79.088862 0.2384 BFGS: 14 17:10:26 -79.105519 0.1990 BFGS: 15 17:10:26 -79.127086 0.2064 BFGS: 16 17:10:26 -79.143284 0.1534 BFGS: 17 17:10:26 -79.150431 0.1225 BFGS: 18 17:10:26 -79.154431 0.1163 BFGS: 19 17:10:26 -79.158884 0.1109 BFGS: 20 17:10:27 -79.163596 0.1060 BFGS: 21 17:10:27 -79.167088 0.1029 BFGS: 22 17:10:27 -79.169376 0.1009 BFGS: 23 17:10:27 -79.171899 0.0972 BFGS: 24 17:10:27 -79.176469 0.0993 BFGS: 25 17:10:27 -79.183275 0.1200 BFGS: 26 17:10:27 -79.189567 0.1094 BFGS: 27 17:10:27 -79.194040 0.1004 BFGS: 28 17:10:27 -79.196072 0.1014 BFGS: 29 17:10:27 -79.198903 0.0861 BFGS: 30 17:10:27 -79.202242 0.0918 BFGS: 31 17:10:27 -79.206027 0.0786 BFGS: 32 17:10:27 -79.208547 0.0621 BFGS: 33 17:10:27 -79.210077 0.0630 BFGS: 34 17:10:27 -79.211787 0.0736 BFGS: 35 17:10:27 -79.214570 0.0894 BFGS: 36 17:10:27 -79.218050 0.0964 BFGS: 37 17:10:27 -79.221307 0.1052 BFGS: 38 17:10:27 -79.224250 0.1209 BFGS: 39 17:10:27 -79.227882 0.1296 BFGS: 40 17:10:27 -79.232606 0.1289 BFGS: 41 17:10:27 -79.237345 0.1167 BFGS: 42 17:10:27 -79.240838 0.1019 BFGS: 43 17:10:28 -79.243469 0.1060 BFGS: 44 17:10:28 -79.246423 0.1097 BFGS: 45 17:10:28 -79.250259 0.1135 BFGS: 46 17:10:28 -79.253656 0.1146 BFGS: 47 17:10:28 -79.255833 0.1125 BFGS: 48 17:10:28 -79.257315 0.1089 BFGS: 49 17:10:28 -79.259123 0.1034 BFGS: 50 17:10:28 -79.261655 0.0944 BFGS: 51 17:10:28 -79.264069 0.0847 BFGS: 52 17:10:28 -79.265888 0.0850 BFGS: 53 17:10:28 -79.267577 0.0747 BFGS: 54 17:10:28 -79.269876 0.0628 BFGS: 55 17:10:28 -79.272738 0.0649 BFGS: 56 17:10:28 -79.274884 0.0510 BFGS: 57 17:10:28 -79.275668 0.0330 BFGS: 58 17:10:29 -79.275970 0.0295 BFGS: 59 17:10:29 -79.276180 0.0272 BFGS: 60 17:10:29 -79.276653 0.0215 BFGS: 61 17:10:29 -79.276841 0.0199 BFGS: 62 17:10:29 -79.276929 0.0201 BFGS: 63 17:10:29 -79.276953 0.0203 BFGS: 64 17:10:29 -79.276993 0.0199 BFGS: 65 17:10:29 -79.277059 0.0181 BFGS: 66 17:10:29 -79.277144 0.0139 BFGS: 67 17:10:29 -79.277202 0.0094 BFGS: 68 17:10:29 -79.277226 0.0072 BFGS: 69 17:10:29 -79.277239 0.0063 BFGS: 70 17:10:29 -79.277255 0.0055 BFGS: 71 17:10:30 -79.277274 0.0048 BFGS: 72 17:10:30 -79.277288 0.0053 BFGS: 73 17:10:30 -79.277296 0.0058 BFGS: 74 17:10:30 -79.277302 0.0060 BFGS: 75 17:10:30 -79.277310 0.0061 BFGS: 76 17:10:30 -79.277320 0.0060 BFGS: 77 17:10:30 -79.277326 0.0057 BFGS: 78 17:10:30 -79.277329 0.0054 BFGS: 79 17:10:30 -79.277331 0.0051 BFGS: 80 17:10:30 -79.277336 0.0046 BFGS: 81 17:10:30 -79.277346 0.0034 BFGS: 82 17:10:30 -79.277361 0.0037 BFGS: 83 17:10:30 -79.277374 0.0029 BFGS: 84 17:10:30 -79.277378 0.0014 BFGS: 85 17:10:30 -79.277379 0.0010 BFGS: 86 17:10:30 -79.277379 0.0009 BFGS: 87 17:10:30 -79.277380 0.0008 BFGS: 88 17:10:30 -79.277380 0.0006 BFGS: 89 17:10:30 -79.277381 0.0003 BFGS: 90 17:10:30 -79.277381 0.0001 BFGS: 91 17:10:30 -79.277381 0.0000 BFGS: 92 17:10:30 -79.277381 0.0000 BFGS: 93 17:10:30 -79.277381 0.0000 BFGS: 94 17:10:30 -79.277381 0.0000 BFGS: 95 17:10:30 -79.277381 0.0000 BFGS: 96 17:10:30 -79.277381 0.0000 BFGS: 97 17:10:30 -79.277381 0.0000 BFGS: 98 17:10:30 -79.277381 0.0000 BFGS: 99 17:10:31 -79.277381 0.0000 BFGS: 100 17:10:31 -79.277381 0.0000 BFGS: 101 17:10:31 -79.277381 0.0000 BFGS: 102 17:10:31 -79.277381 0.0000 Minimization converged after 102 steps. Maximum force component: 3.3018971194384564e-09 eV/Angstrom Maximum stress component: 1.937644467733407e-10 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', 'Al', 'Al', 'Co', 'Co', 'Co', 'Co'] basis = [[0. 0. 0. ] [0. 0.5 0.5 ] [0.61155582 0.98131119 0.64536714] [0.38844418 0.48131119 0.85463286] [0.38844418 0.01868881 0.35463286] [0.61155582 0.51868881 0.14536714] [0.84614738 0.2796901 0.82714764] [0.15385262 0.7796901 0.67285236] [0.15385262 0.7203099 0.17285236] [0.84614738 0.2203099 0.32714764] [0.90907935 0.63912293 0.90831744] [0.09092065 0.13912293 0.59168256] [0.09092065 0.36087707 0.09168256] [0.90907935 0.86087707 0.40831744] [0.53086306 0.15799799 0.07972777] [0.46913694 0.65799799 0.42027223] [0.46913694 0.84200201 0.92027223] [0.53086306 0.34200201 0.57972777] [0.6539729 0.66091066 0.67457985] [0.3460271 0.16091066 0.82542015] [0.3460271 0.33908934 0.32542015] [0.6539729 0.83908934 0.17457985]] cellpar = Cell([[4.898823899152092, 3.597882924569359e-19, -0.22704133958708272], [5.282872959085552e-19, 7.426116249365171, -1.8576605902820537e-17], [0.6087750903984176, -2.0303865744553983e-17, 8.870413620139221]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.57878205e-09 -1.15638545e-10 -2.91245008e-09] [-1.57878205e-09 -1.15638545e-10 2.91245008e-09] [-1.57878205e-09 1.15638545e-10 2.91245008e-09] [ 1.57878205e-09 1.15638545e-10 -2.91245008e-09] [-2.20807459e-09 -6.94980715e-10 -1.56824772e-09] [ 2.20807459e-09 -6.94980715e-10 1.56824772e-09] [ 2.20807459e-09 6.94980715e-10 1.56824772e-09] [-2.20807459e-09 6.94980715e-10 -1.56824772e-09] [-7.69151404e-10 1.20558854e-09 -1.58666086e-11] [ 7.69151404e-10 1.20558854e-09 1.58666086e-11] [ 7.69151404e-10 -1.20558854e-09 1.58666086e-11] [-7.69151404e-10 -1.20558854e-09 -1.58666086e-11] [-1.30255436e-09 -2.82572079e-09 -3.30189712e-09] [ 1.30255436e-09 -2.82572079e-09 3.30189712e-09] [ 1.30255436e-09 2.82572079e-09 3.30189712e-09] [-1.30255436e-09 2.82572079e-09 -3.30189712e-09] [ 2.29342395e-09 7.41998582e-10 -2.82327924e-09] [-2.29342395e-09 7.41998582e-10 2.82327924e-09] [-2.29342395e-09 -7.41998582e-10 2.82327924e-09] [ 2.29342395e-09 -7.41998582e-10 -2.82327924e-09]] stress = [-2.52782798e-11 -1.84225402e-11 -1.93764447e-10 -6.25372922e-30 1.01990259e-10 -1.65886143e-30] energy per atom = -3.6035173159803833 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0