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 17:02:36 -78.238754 0.439574 BFGS: 1 17:02:36 -78.266435 0.402561 BFGS: 2 17:02:36 -78.421103 0.272300 BFGS: 3 17:02:37 -78.473832 0.464932 BFGS: 4 17:02:37 -78.504176 0.491613 BFGS: 5 17:02:37 -78.623309 0.472811 BFGS: 6 17:02:37 -78.725446 0.375321 BFGS: 7 17:02:37 -78.803321 0.450313 BFGS: 8 17:02:37 -78.858384 0.523614 BFGS: 9 17:02:37 -78.895962 0.484588 BFGS: 10 17:02:37 -78.974800 0.359342 BFGS: 11 17:02:37 -79.030912 0.278073 BFGS: 12 17:02:37 -79.073324 0.257256 BFGS: 13 17:02:37 -79.088862 0.238359 BFGS: 14 17:02:38 -79.105519 0.198977 BFGS: 15 17:02:38 -79.127086 0.206441 BFGS: 16 17:02:38 -79.143284 0.153429 BFGS: 17 17:02:38 -79.150431 0.122476 BFGS: 18 17:02:38 -79.154431 0.116336 BFGS: 19 17:02:38 -79.158884 0.110891 BFGS: 20 17:02:38 -79.163596 0.105980 BFGS: 21 17:02:38 -79.167088 0.102927 BFGS: 22 17:02:38 -79.169376 0.100894 BFGS: 23 17:02:38 -79.171899 0.097222 BFGS: 24 17:02:38 -79.176469 0.099291 BFGS: 25 17:02:38 -79.183275 0.120010 BFGS: 26 17:02:38 -79.189567 0.109425 BFGS: 27 17:02:38 -79.194040 0.100364 BFGS: 28 17:02:39 -79.196072 0.101445 BFGS: 29 17:02:39 -79.198903 0.086113 BFGS: 30 17:02:39 -79.202242 0.091816 BFGS: 31 17:02:40 -79.206027 0.078605 BFGS: 32 17:02:40 -79.208547 0.062118 BFGS: 33 17:02:40 -79.210077 0.062978 BFGS: 34 17:02:41 -79.211787 0.073573 BFGS: 35 17:02:41 -79.214570 0.089411 BFGS: 36 17:02:41 -79.218050 0.096444 BFGS: 37 17:02:42 -79.221307 0.105164 BFGS: 38 17:02:42 -79.224250 0.120911 BFGS: 39 17:02:42 -79.227882 0.129554 BFGS: 40 17:02:43 -79.232606 0.128892 BFGS: 41 17:02:43 -79.237345 0.116749 BFGS: 42 17:02:43 -79.240838 0.101910 BFGS: 43 17:02:43 -79.243469 0.106000 BFGS: 44 17:02:44 -79.246423 0.109748 BFGS: 45 17:02:44 -79.250259 0.113502 BFGS: 46 17:02:44 -79.253656 0.114570 BFGS: 47 17:02:45 -79.255833 0.112459 BFGS: 48 17:02:45 -79.257315 0.108898 BFGS: 49 17:02:45 -79.259123 0.103373 BFGS: 50 17:02:45 -79.261655 0.094435 BFGS: 51 17:02:46 -79.264069 0.084653 BFGS: 52 17:02:46 -79.265888 0.084951 BFGS: 53 17:02:46 -79.267577 0.074743 BFGS: 54 17:02:46 -79.269876 0.062833 BFGS: 55 17:02:47 -79.272738 0.064851 BFGS: 56 17:02:47 -79.274884 0.050997 BFGS: 57 17:02:47 -79.275668 0.033006 BFGS: 58 17:02:48 -79.275970 0.029546 BFGS: 59 17:02:48 -79.276180 0.027219 BFGS: 60 17:02:49 -79.276653 0.021458 BFGS: 61 17:02:49 -79.276841 0.019924 BFGS: 62 17:02:49 -79.276929 0.020093 BFGS: 63 17:02:50 -79.276953 0.020299 BFGS: 64 17:02:50 -79.276993 0.019949 BFGS: 65 17:02:50 -79.277059 0.018089 BFGS: 66 17:02:50 -79.277144 0.013895 BFGS: 67 17:02:51 -79.277202 0.009436 BFGS: 68 17:02:51 -79.277226 0.007182 BFGS: 69 17:02:51 -79.277239 0.006319 BFGS: 70 17:02:51 -79.277255 0.005502 BFGS: 71 17:02:51 -79.277274 0.004808 BFGS: 72 17:02:51 -79.277288 0.005330 BFGS: 73 17:02:51 -79.277296 0.005815 BFGS: 74 17:02:51 -79.277302 0.006031 BFGS: 75 17:02:51 -79.277310 0.006116 BFGS: 76 17:02:52 -79.277320 0.005984 BFGS: 77 17:02:52 -79.277326 0.005681 BFGS: 78 17:02:52 -79.277329 0.005411 BFGS: 79 17:02:52 -79.277331 0.005139 BFGS: 80 17:02:52 -79.277336 0.004551 BFGS: 81 17:02:52 -79.277346 0.003350 BFGS: 82 17:02:52 -79.277361 0.003683 BFGS: 83 17:02:52 -79.277374 0.002852 BFGS: 84 17:02:52 -79.277378 0.001444 BFGS: 85 17:02:52 -79.277379 0.000969 BFGS: 86 17:02:53 -79.277379 0.000866 BFGS: 87 17:02:53 -79.277380 0.000777 BFGS: 88 17:02:53 -79.277380 0.000566 BFGS: 89 17:02:53 -79.277381 0.000288 BFGS: 90 17:02:53 -79.277381 0.000095 BFGS: 91 17:02:53 -79.277381 0.000023 BFGS: 92 17:02:53 -79.277381 0.000020 BFGS: 93 17:02:53 -79.277381 0.000020 BFGS: 94 17:02:54 -79.277381 0.000018 BFGS: 95 17:02:54 -79.277381 0.000014 BFGS: 96 17:02:54 -79.277381 0.000013 BFGS: 97 17:02:54 -79.277381 0.000009 BFGS: 98 17:02:54 -79.277381 0.000003 BFGS: 99 17:02:54 -79.277381 0.000000 BFGS: 100 17:02:54 -79.277381 0.000000 BFGS: 101 17:02:54 -79.277381 0.000000 BFGS: 102 17:02:54 -79.277381 0.000000 Minimization converged after 102 steps. Maximum force component: 3.301900692101457e-09 eV/Angstrom Maximum stress component: 1.9376392274236103e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [7.93978206e-17 5.00000000e-01 5.00000000e-01] [6.11555819e-01 9.81311191e-01 6.45367141e-01] [3.88444181e-01 4.81311191e-01 8.54632859e-01] [3.88444181e-01 1.86888093e-02 3.54632859e-01] [6.11555819e-01 5.18688809e-01 1.45367141e-01] [8.46147384e-01 2.79690101e-01 8.27147643e-01] [1.53852616e-01 7.79690101e-01 6.72852357e-01] [1.53852616e-01 7.20309899e-01 1.72852357e-01] [8.46147384e-01 2.20309899e-01 3.27147643e-01] [9.09079348e-01 6.39122925e-01 9.08317438e-01] [9.09206521e-02 1.39122925e-01 5.91682562e-01] [9.09206521e-02 3.60877075e-01 9.16825616e-02] [9.09079348e-01 8.60877075e-01 4.08317438e-01] [5.30863057e-01 1.57997991e-01 7.97277681e-02] [4.69136943e-01 6.57997991e-01 4.20272232e-01] [4.69136943e-01 8.42002009e-01 9.20272232e-01] [5.30863057e-01 3.42002009e-01 5.79727768e-01] [6.53972897e-01 6.60910662e-01 6.74579847e-01] [3.46027103e-01 1.60910662e-01 8.25420153e-01] [3.46027103e-01 3.39089338e-01 3.25420153e-01] [6.53972897e-01 8.39089338e-01 1.74579847e-01]] cellpar = Cell([[4.8988238991520925, -2.4563307632897275e-19, -0.22704133958712341], [-7.557649017156236e-19, 7.42611624936517, -1.148226233333558e-17], [0.6087750903984908, -1.2925378739650359e-17, 8.870413620139217]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.57878924e-09 -1.15630815e-10 -2.91245480e-09] [-1.57878924e-09 -1.15630815e-10 2.91245480e-09] [-1.57878924e-09 1.15630815e-10 2.91245480e-09] [ 1.57878924e-09 1.15630815e-10 -2.91245480e-09] [-2.20806787e-09 -6.94989206e-10 -1.56825053e-09] [ 2.20806787e-09 -6.94989206e-10 1.56825053e-09] [ 2.20806787e-09 6.94989206e-10 1.56825053e-09] [-2.20806787e-09 6.94989206e-10 -1.56825053e-09] [-7.69142426e-10 1.20558901e-09 -1.58724518e-11] [ 7.69142426e-10 1.20558901e-09 1.58724518e-11] [ 7.69142426e-10 -1.20558901e-09 1.58724518e-11] [-7.69142426e-10 -1.20558901e-09 -1.58724518e-11] [-1.30255313e-09 -2.82571905e-09 -3.30190069e-09] [ 1.30255313e-09 -2.82571905e-09 3.30190069e-09] [ 1.30255313e-09 2.82571905e-09 3.30190069e-09] [-1.30255313e-09 2.82571905e-09 -3.30190069e-09] [ 2.29342870e-09 7.41996550e-10 -2.82327627e-09] [-2.29342870e-09 7.41996550e-10 2.82327627e-09] [-2.29342870e-09 -7.41996550e-10 2.82327627e-09] [ 2.29342870e-09 -7.41996550e-10 -2.82327627e-09]] stress = [-2.52775953e-11 -1.84223832e-11 -1.93763923e-10 -4.08164425e-27 1.01990158e-10 2.37319064e-30] energy per atom = -3.603517315980382 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0