element(s): ['Al', 'Ni'] AFLOW prototype label: A3B_oP16_62_cd_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5475', '1.1260023', '0.73505918', '0.0069209499', '0.41270791', '0.36993921', '0.5595401', '0.8282189', '0.94590002', '0.13714974'] model name: EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni'] representative atom coordinates = [[0.00692095 0.25 0.41270791] [0.8282189 0.94590002 0.13714974] [0.36993921 0.25 0.5595401 ]] spacegroup = 62 cell = [[6.5475, 0, 0], [0, 7.3725, 0], [0, 0, 4.8128]] ========================================= Step Time Energy fmax BFGS: 0 15:25:22 -60.840931 0.740713 BFGS: 1 15:25:22 -60.867736 0.728251 BFGS: 2 15:25:22 -60.970411 0.668697 BFGS: 3 15:25:22 -61.042246 0.607516 BFGS: 4 15:25:22 -61.089140 0.541887 BFGS: 5 15:25:22 -61.116509 0.471725 BFGS: 6 15:25:22 -61.131180 0.400730 BFGS: 7 15:25:22 -61.141063 0.345087 BFGS: 8 15:25:22 -61.154929 0.280255 BFGS: 9 15:25:22 -61.170185 0.268719 BFGS: 10 15:25:22 -61.185196 0.306645 BFGS: 11 15:25:22 -61.197943 0.324876 BFGS: 12 15:25:22 -61.206752 0.317930 BFGS: 13 15:25:22 -61.220199 0.291606 BFGS: 14 15:25:22 -61.234753 0.258263 BFGS: 15 15:25:22 -61.247047 0.235087 BFGS: 16 15:25:22 -61.257018 0.224980 BFGS: 17 15:25:22 -61.265131 0.223449 BFGS: 18 15:25:22 -61.276113 0.216625 BFGS: 19 15:25:22 -61.288622 0.196496 BFGS: 20 15:25:22 -61.299797 0.167637 BFGS: 21 15:25:22 -61.309232 0.131923 BFGS: 22 15:25:22 -61.315901 0.103475 BFGS: 23 15:25:22 -61.319222 0.105162 BFGS: 24 15:25:22 -61.321070 0.100796 BFGS: 25 15:25:22 -61.324724 0.117225 BFGS: 26 15:25:22 -61.326743 0.117554 BFGS: 27 15:25:22 -61.328546 0.112172 BFGS: 28 15:25:22 -61.330171 0.107591 BFGS: 29 15:25:22 -61.332763 0.103575 BFGS: 30 15:25:22 -61.336238 0.101124 BFGS: 31 15:25:22 -61.339598 0.099966 BFGS: 32 15:25:22 -61.342841 0.097891 BFGS: 33 15:25:22 -61.346159 0.108154 BFGS: 34 15:25:22 -61.349949 0.100826 BFGS: 35 15:25:22 -61.354211 0.069693 BFGS: 36 15:25:22 -61.356854 0.055545 BFGS: 37 15:25:22 -61.358037 0.052686 BFGS: 38 15:25:22 -61.358770 0.048315 BFGS: 39 15:25:22 -61.360298 0.045713 BFGS: 40 15:25:22 -61.363002 0.048616 BFGS: 41 15:25:22 -61.365575 0.048221 BFGS: 42 15:25:22 -61.367698 0.040748 BFGS: 43 15:25:23 -61.369284 0.030292 BFGS: 44 15:25:23 -61.370321 0.022457 BFGS: 45 15:25:23 -61.370894 0.014690 BFGS: 46 15:25:23 -61.371150 0.016547 BFGS: 47 15:25:23 -61.371249 0.016775 BFGS: 48 15:25:23 -61.371347 0.013135 BFGS: 49 15:25:23 -61.371403 0.008128 BFGS: 50 15:25:23 -61.371431 0.008776 BFGS: 51 15:25:23 -61.371458 0.010439 BFGS: 52 15:25:23 -61.371510 0.011841 BFGS: 53 15:25:23 -61.371586 0.011023 BFGS: 54 15:25:23 -61.371656 0.006703 BFGS: 55 15:25:23 -61.371683 0.002430 BFGS: 56 15:25:23 -61.371687 0.001948 BFGS: 57 15:25:23 -61.371687 0.001737 BFGS: 58 15:25:23 -61.371688 0.001595 BFGS: 59 15:25:23 -61.371688 0.001523 BFGS: 60 15:25:23 -61.371691 0.002151 BFGS: 61 15:25:23 -61.371696 0.003200 BFGS: 62 15:25:23 -61.371708 0.004733 BFGS: 63 15:25:23 -61.371739 0.006803 BFGS: 64 15:25:23 -61.371932 0.010788 BFGS: 65 15:25:23 -61.373566 0.016694 BFGS: 66 15:25:23 -61.377544 0.019979 BFGS: 67 15:25:23 -61.381004 0.018978 BFGS: 68 15:25:23 -61.381962 0.019309 BFGS: 69 15:25:23 -61.382839 0.018931 BFGS: 70 15:25:23 -61.383677 0.018731 BFGS: 71 15:25:23 -61.384478 0.018524 BFGS: 72 15:25:23 -61.385248 0.018605 BFGS: 73 15:25:23 -61.386007 0.019300 BFGS: 74 15:25:23 -61.386789 0.020985 BFGS: 75 15:25:23 -61.387687 0.023532 BFGS: 76 15:25:23 -61.388828 0.026940 BFGS: 77 15:25:23 -61.390331 0.031323 BFGS: 78 15:25:23 -61.392279 0.036418 BFGS: 79 15:25:23 -61.394692 0.041661 BFGS: 80 15:25:23 -61.397525 0.046431 BFGS: 81 15:25:23 -61.400685 0.050231 BFGS: 82 15:25:23 -61.404067 0.052849 BFGS: 83 15:25:23 -61.407593 0.054432 BFGS: 84 15:25:23 -61.411246 0.055450 BFGS: 85 15:25:23 -61.415072 0.056568 BFGS: 86 15:25:23 -61.419127 0.057940 BFGS: 87 15:25:23 -61.423422 0.059203 BFGS: 88 15:25:23 -61.427924 0.060015 BFGS: 89 15:25:23 -61.432572 0.060286 BFGS: 90 15:25:23 -61.437310 0.060412 BFGS: 91 15:25:23 -61.442146 0.062002 BFGS: 92 15:25:23 -61.447221 0.067385 BFGS: 93 15:25:23 -61.452837 0.077915 BFGS: 94 15:25:23 -61.459371 0.093351 BFGS: 95 15:25:23 -61.467161 0.112329 BFGS: 96 15:25:23 -61.476420 0.132802 BFGS: 97 15:25:23 -61.487206 0.152502 BFGS: 98 15:25:23 -61.499435 0.169692 BFGS: 99 15:25:23 -61.512944 0.183992 BFGS: 100 15:25:23 -61.527572 0.196704 BFGS: 101 15:25:23 -61.543193 0.209152 BFGS: 102 15:25:23 -61.559781 0.221986 BFGS: 103 15:25:23 -61.577425 0.235376 BFGS: 104 15:25:23 -61.596261 0.248920 BFGS: 105 15:25:23 -61.616392 0.261800 BFGS: 106 15:25:23 -61.637839 0.273019 BFGS: 107 15:25:23 -61.660512 0.281672 BFGS: 108 15:25:23 -61.684215 0.287162 BFGS: 109 15:25:23 -61.708659 0.289245 BFGS: 110 15:25:23 -61.733515 0.288023 BFGS: 111 15:25:23 -61.758552 0.284671 BFGS: 112 15:25:23 -61.783427 0.278246 BFGS: 113 15:25:23 -61.807844 0.269965 BFGS: 114 15:25:23 -61.831597 0.257508 BFGS: 115 15:25:23 -61.854381 0.246295 BFGS: 116 15:25:23 -61.876231 0.228695 BFGS: 117 15:25:23 -61.896681 0.212531 BFGS: 118 15:25:23 -61.915830 0.193417 BFGS: 119 15:25:23 -61.933100 0.172956 BFGS: 120 15:25:23 -61.948873 0.151667 BFGS: 121 15:25:23 -61.962198 0.127551 BFGS: 122 15:25:23 -61.974065 0.105537 BFGS: 123 15:25:23 -61.982755 0.076932 BFGS: 124 15:25:23 -61.990007 0.055597 BFGS: 125 15:25:23 -61.994257 0.038008 BFGS: 126 15:25:23 -61.996314 0.022930 BFGS: 127 15:25:23 -61.996868 0.014908 BFGS: 128 15:25:23 -61.997334 0.012289 BFGS: 129 15:25:23 -61.997644 0.006276 BFGS: 130 15:25:23 -61.997700 0.004974 BFGS: 131 15:25:23 -61.997719 0.003962 BFGS: 132 15:25:23 -61.997735 0.001973 BFGS: 133 15:25:23 -61.997741 0.000684 BFGS: 134 15:25:23 -61.997742 0.000287 BFGS: 135 15:25:23 -61.997742 0.000087 BFGS: 136 15:25:23 -61.997742 0.000027 BFGS: 137 15:25:23 -61.997742 0.000011 BFGS: 138 15:25:23 -61.997742 0.000005 BFGS: 139 15:25:23 -61.997742 0.000003 BFGS: 140 15:25:23 -61.997742 0.000003 BFGS: 141 15:25:23 -61.997742 0.000001 BFGS: 142 15:25:23 -61.997742 0.000000 BFGS: 143 15:25:23 -61.997742 0.000000 BFGS: 144 15:25:23 -61.997742 0.000000 Minimization converged after 144 steps. Maximum force component: 1.6692561171937734e-09 eV/Angstrom Maximum stress component: 2.464717354944852e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.93311675 0.25 0.39113392] [0.56688325 0.75 0.89113392] [0.06688325 0.75 0.60886608] [0.43311675 0.25 0.10886608] [0.769661 0.99250096 0.1324224 ] [0.730339 0.00749904 0.6324224 ] [0.230339 0.49250096 0.8675776 ] [0.269661 0.50749904 0.3675776 ] [0.230339 0.00749904 0.8675776 ] [0.269661 0.99250096 0.3675776 ] [0.769661 0.50749904 0.1324224 ] [0.730339 0.49250096 0.6324224 ] [0.41348229 0.25 0.62700665] [0.08651771 0.75 0.12700665] [0.58651771 0.75 0.37299335] [0.91348229 0.25 0.87299335]] cellpar = Cell([[4.827199468346352, -3.919284936519175e-36, 0.0], [-6.330927676481828e-36, 8.466474343120629, 0.0], [0.0, 0.0, 5.4143496911294005]]) forces = [[-1.66925612e-09 -4.17429413e-31 7.23622719e-10] [ 1.66925612e-09 -1.35529729e-45 7.23622719e-10] [ 1.66925612e-09 -1.35529729e-45 -7.23622719e-10] [-1.66925612e-09 -8.34858827e-31 -7.23622719e-10] [ 8.50515230e-10 -7.76420210e-10 -1.25746911e-09] [-8.50515230e-10 7.76420210e-10 -1.25746911e-09] [-8.50515230e-10 -7.76420210e-10 1.25746911e-09] [ 8.50515230e-10 7.76420210e-10 1.25746911e-09] [-8.50515230e-10 7.76420210e-10 1.25746911e-09] [ 8.50515230e-10 -7.76420210e-10 1.25746911e-09] [ 8.50515230e-10 7.76420210e-10 -1.25746911e-09] [-8.50515230e-10 -7.76420210e-10 -1.25746911e-09] [ 1.66793570e-09 -1.30446692e-30 4.43310976e-11] [-1.66793570e-09 1.35422522e-45 4.43310976e-11] [-1.66793570e-09 1.35422522e-45 -4.43310976e-11] [ 1.66793570e-09 -2.42630847e-30 -4.43310976e-11]] stress = [-7.44422587e-11 2.46471735e-10 1.28902600e-10 0.00000000e+00 0.00000000e+00 -2.41275156e-33] energy per atom = -3.8748588577798686 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0