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_NiAlCo__MO_826591359508_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 16:02:59 -78.238754 0.439574 BFGS: 1 16:02:59 -78.266435 0.402561 BFGS: 2 16:02:59 -78.421103 0.272300 BFGS: 3 16:02:59 -78.473832 0.464932 BFGS: 4 16:02:59 -78.504176 0.491613 BFGS: 5 16:03:00 -78.623309 0.472811 BFGS: 6 16:03:00 -78.725446 0.375321 BFGS: 7 16:03:00 -78.803321 0.450313 BFGS: 8 16:03:00 -78.858384 0.523614 BFGS: 9 16:03:00 -78.895962 0.484588 BFGS: 10 16:03:00 -78.974800 0.359342 BFGS: 11 16:03:00 -79.030912 0.278073 BFGS: 12 16:03:00 -79.073324 0.257256 BFGS: 13 16:03:00 -79.088862 0.238359 BFGS: 14 16:03:00 -79.105519 0.198977 BFGS: 15 16:03:01 -79.127086 0.206441 BFGS: 16 16:03:01 -79.143284 0.153429 BFGS: 17 16:03:01 -79.150431 0.122476 BFGS: 18 16:03:01 -79.154431 0.116336 BFGS: 19 16:03:01 -79.158884 0.110891 BFGS: 20 16:03:01 -79.163596 0.105980 BFGS: 21 16:03:01 -79.167088 0.102927 BFGS: 22 16:03:01 -79.169376 0.100894 BFGS: 23 16:03:02 -79.171899 0.097222 BFGS: 24 16:03:02 -79.176469 0.099291 BFGS: 25 16:03:02 -79.183275 0.120010 BFGS: 26 16:03:02 -79.189567 0.109425 BFGS: 27 16:03:02 -79.194040 0.100364 BFGS: 28 16:03:02 -79.196072 0.101445 BFGS: 29 16:03:02 -79.198903 0.086113 BFGS: 30 16:03:02 -79.202242 0.091816 BFGS: 31 16:03:02 -79.206027 0.078605 BFGS: 32 16:03:02 -79.208547 0.062118 BFGS: 33 16:03:02 -79.210077 0.062978 BFGS: 34 16:03:02 -79.211787 0.073573 BFGS: 35 16:03:02 -79.214570 0.089411 BFGS: 36 16:03:02 -79.218050 0.096444 BFGS: 37 16:03:02 -79.221307 0.105164 BFGS: 38 16:03:02 -79.224250 0.120911 BFGS: 39 16:03:02 -79.227882 0.129554 BFGS: 40 16:03:02 -79.232606 0.128892 BFGS: 41 16:03:02 -79.237345 0.116749 BFGS: 42 16:03:02 -79.240838 0.101910 BFGS: 43 16:03:02 -79.243469 0.106000 BFGS: 44 16:03:02 -79.246423 0.109748 BFGS: 45 16:03:03 -79.250259 0.113502 BFGS: 46 16:03:03 -79.253656 0.114570 BFGS: 47 16:03:03 -79.255833 0.112459 BFGS: 48 16:03:03 -79.257315 0.108898 BFGS: 49 16:03:03 -79.259123 0.103373 BFGS: 50 16:03:03 -79.261655 0.094435 BFGS: 51 16:03:03 -79.264069 0.084653 BFGS: 52 16:03:03 -79.265888 0.084951 BFGS: 53 16:03:03 -79.267577 0.074743 BFGS: 54 16:03:03 -79.269876 0.062833 BFGS: 55 16:03:03 -79.272738 0.064851 BFGS: 56 16:03:03 -79.274884 0.050997 BFGS: 57 16:03:03 -79.275668 0.033006 BFGS: 58 16:03:03 -79.275970 0.029546 BFGS: 59 16:03:03 -79.276180 0.027219 BFGS: 60 16:03:04 -79.276653 0.021458 BFGS: 61 16:03:04 -79.276841 0.019924 BFGS: 62 16:03:04 -79.276929 0.020093 BFGS: 63 16:03:04 -79.276953 0.020299 BFGS: 64 16:03:04 -79.276993 0.019949 BFGS: 65 16:03:04 -79.277059 0.018089 BFGS: 66 16:03:04 -79.277144 0.013895 BFGS: 67 16:03:04 -79.277202 0.009436 BFGS: 68 16:03:04 -79.277226 0.007182 BFGS: 69 16:03:04 -79.277239 0.006319 BFGS: 70 16:03:04 -79.277255 0.005502 BFGS: 71 16:03:04 -79.277274 0.004808 BFGS: 72 16:03:04 -79.277288 0.005330 BFGS: 73 16:03:04 -79.277296 0.005815 BFGS: 74 16:03:05 -79.277302 0.006031 BFGS: 75 16:03:05 -79.277310 0.006116 BFGS: 76 16:03:05 -79.277320 0.005984 BFGS: 77 16:03:05 -79.277326 0.005681 BFGS: 78 16:03:05 -79.277329 0.005411 BFGS: 79 16:03:05 -79.277331 0.005139 BFGS: 80 16:03:05 -79.277336 0.004551 BFGS: 81 16:03:05 -79.277346 0.003350 BFGS: 82 16:03:05 -79.277361 0.003683 BFGS: 83 16:03:05 -79.277374 0.002852 BFGS: 84 16:03:06 -79.277378 0.001444 BFGS: 85 16:03:06 -79.277379 0.000969 BFGS: 86 16:03:06 -79.277379 0.000866 BFGS: 87 16:03:06 -79.277380 0.000777 BFGS: 88 16:03:06 -79.277380 0.000566 BFGS: 89 16:03:06 -79.277381 0.000288 BFGS: 90 16:03:06 -79.277381 0.000095 BFGS: 91 16:03:06 -79.277381 0.000023 BFGS: 92 16:03:06 -79.277381 0.000020 BFGS: 93 16:03:06 -79.277381 0.000020 BFGS: 94 16:03:06 -79.277381 0.000018 BFGS: 95 16:03:06 -79.277381 0.000014 BFGS: 96 16:03:07 -79.277381 0.000013 BFGS: 97 16:03:07 -79.277381 0.000009 BFGS: 98 16:03:07 -79.277381 0.000003 BFGS: 99 16:03:07 -79.277381 0.000000 BFGS: 100 16:03:07 -79.277381 0.000000 BFGS: 101 16:03:07 -79.277381 0.000000 BFGS: 102 16:03:07 -79.277381 0.000000 Minimization converged after 102 steps. Maximum force component: 3.3019115280516466e-09 eV/Angstrom Maximum stress component: 1.9376316824749405e-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([[4.8988238991521, -4.818660328978385e-19, -0.22704133958704983], [-7.502823581517637e-19, 7.42611624936517, 6.861227283432276e-18], [0.6087750903983579, 8.377125915520979e-18, 8.87041362013923]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.57879432e-09 -1.15628519e-10 -2.91246196e-09] [-1.57879432e-09 -1.15628519e-10 2.91246196e-09] [-1.57879432e-09 1.15628519e-10 2.91246196e-09] [ 1.57879432e-09 1.15628519e-10 -2.91246196e-09] [-2.20805857e-09 -6.94985909e-10 -1.56824204e-09] [ 2.20805857e-09 -6.94985909e-10 1.56824204e-09] [ 2.20805857e-09 6.94985909e-10 1.56824204e-09] [-2.20805857e-09 6.94985909e-10 -1.56824204e-09] [-7.69127456e-10 1.20558309e-09 -1.58652476e-11] [ 7.69127456e-10 1.20558309e-09 1.58652476e-11] [ 7.69127456e-10 -1.20558309e-09 1.58652476e-11] [-7.69127456e-10 -1.20558309e-09 -1.58652476e-11] [-1.30255416e-09 -2.82572315e-09 -3.30191153e-09] [ 1.30255416e-09 -2.82572315e-09 3.30191153e-09] [ 1.30255416e-09 2.82572315e-09 3.30191153e-09] [-1.30255416e-09 2.82572315e-09 -3.30191153e-09] [ 2.29342891e-09 7.41996318e-10 -2.82328551e-09] [-2.29342891e-09 7.41996318e-10 2.82328551e-09] [-2.29342891e-09 -7.41996318e-10 2.82328551e-09] [ 2.29342891e-09 -7.41996318e-10 -2.82328551e-09]] stress = [-2.52766480e-11 -1.84218701e-11 -1.93763168e-10 8.88165180e-30 1.01990144e-10 2.35595240e-30] energy per atom = -3.6035173159803815 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0