element(s): ['Al', 'Ni'] AFLOW prototype label: A3B5_oC16_65_ah_bej Parameter names: ['a', 'b/a', 'c/a', 'x4', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4432', '0.87731083', '0.50173313', '0.71933153', '0.77797272'] model name: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni', 'Ni', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.71933153 0. 0.5 ] [0.5 0. 0. ] [0.25 0.25 0. ] [0. 0.77797272 0.5 ]] spacegroup = 65 cell = [[7.4432, 0, 0], [0, 6.53, 0], [0, 0, 3.7345]] ========================================= Step Time Energy fmax BFGS: 0 12:24:48 -54.979701 2.469771 BFGS: 1 12:24:49 -55.394429 2.387149 BFGS: 2 12:24:49 -55.938674 2.264413 BFGS: 3 12:24:49 -56.440377 2.134470 BFGS: 4 12:24:49 -56.904913 1.997827 BFGS: 5 12:24:49 -57.335993 1.855656 BFGS: 6 12:24:49 -57.734915 1.709023 BFGS: 7 12:24:49 -58.100429 1.565090 BFGS: 8 12:24:49 -58.432404 1.461356 BFGS: 9 12:24:49 -58.737295 1.416598 BFGS: 10 12:24:49 -59.021217 1.381965 BFGS: 11 12:24:49 -59.283735 1.338101 BFGS: 12 12:24:49 -59.522438 1.288058 BFGS: 13 12:24:49 -59.736722 1.233463 BFGS: 14 12:24:50 -59.927691 1.173274 BFGS: 15 12:24:50 -60.096577 1.107480 BFGS: 16 12:24:50 -60.244184 1.036181 BFGS: 17 12:24:50 -60.371202 0.960929 BFGS: 18 12:24:50 -60.478404 0.883446 BFGS: 19 12:24:50 -60.566726 0.805158 BFGS: 20 12:24:50 -60.637355 0.727104 BFGS: 21 12:24:50 -60.691800 0.650045 BFGS: 22 12:24:50 -60.732019 0.574487 BFGS: 23 12:24:50 -60.760559 0.500815 BFGS: 24 12:24:50 -60.780570 0.430352 BFGS: 25 12:24:51 -60.796207 0.361856 BFGS: 26 12:24:51 -60.811240 0.295715 BFGS: 27 12:24:51 -60.827805 0.238671 BFGS: 28 12:24:51 -60.846351 0.228896 BFGS: 29 12:24:51 -60.866115 0.193693 BFGS: 30 12:24:51 -60.884800 0.195264 BFGS: 31 12:24:51 -60.891821 0.179907 BFGS: 32 12:24:51 -60.894530 0.156429 BFGS: 33 12:24:51 -60.896127 0.136086 BFGS: 34 12:24:51 -60.898268 0.138459 BFGS: 35 12:24:51 -60.902353 0.163559 BFGS: 36 12:24:51 -60.910416 0.185274 BFGS: 37 12:24:52 -60.919768 0.190983 BFGS: 38 12:24:52 -60.929095 0.232481 BFGS: 39 12:24:52 -60.938506 0.268652 BFGS: 40 12:24:52 -60.948163 0.298278 BFGS: 41 12:24:52 -60.958091 0.323732 BFGS: 42 12:24:52 -60.968270 0.346443 BFGS: 43 12:24:52 -60.978666 0.367762 BFGS: 44 12:24:52 -60.989164 0.389870 BFGS: 45 12:24:52 -60.999867 0.413229 BFGS: 46 12:24:52 -61.010938 0.437878 BFGS: 47 12:24:52 -61.022665 0.463044 BFGS: 48 12:24:53 -61.035085 0.487828 BFGS: 49 12:24:53 -61.048363 0.510923 BFGS: 50 12:24:53 -61.062553 0.531225 BFGS: 51 12:24:53 -61.077620 0.548231 BFGS: 52 12:24:53 -61.093477 0.562053 BFGS: 53 12:24:53 -61.110008 0.573181 BFGS: 54 12:24:53 -61.127004 0.582743 BFGS: 55 12:24:53 -61.144496 0.589890 BFGS: 56 12:24:53 -61.162241 0.595917 BFGS: 57 12:24:53 -61.180082 0.601043 BFGS: 58 12:24:53 -61.197882 0.605307 BFGS: 59 12:24:54 -61.215538 0.608631 BFGS: 60 12:24:54 -61.232980 0.610974 BFGS: 61 12:24:54 -61.250110 0.612724 BFGS: 62 12:24:54 -61.267103 0.612963 BFGS: 63 12:24:54 -61.283765 0.612309 BFGS: 64 12:24:54 -61.300165 0.610736 BFGS: 65 12:24:54 -61.316246 0.608287 BFGS: 66 12:24:54 -61.332037 0.604929 BFGS: 67 12:24:54 -61.347540 0.600675 BFGS: 68 12:24:54 -61.362758 0.595529 BFGS: 69 12:24:54 -61.377694 0.589497 BFGS: 70 12:24:55 -61.392350 0.582583 BFGS: 71 12:24:55 -61.406728 0.574800 BFGS: 72 12:24:55 -61.420833 0.566169 BFGS: 73 12:24:55 -61.434665 0.556730 BFGS: 74 12:24:55 -61.448228 0.546544 BFGS: 75 12:24:55 -61.461520 0.535703 BFGS: 76 12:24:55 -61.474536 0.524319 BFGS: 77 12:24:55 -61.487263 0.512518 BFGS: 78 12:24:55 -61.499679 0.500413 BFGS: 79 12:24:55 -61.511752 0.488066 BFGS: 80 12:24:55 -61.523451 0.475465 BFGS: 81 12:24:55 -61.534702 0.462493 BFGS: 82 12:24:56 -61.545450 0.448950 BFGS: 83 12:24:56 -61.555717 0.434578 BFGS: 84 12:24:56 -61.565274 0.419137 BFGS: 85 12:24:56 -61.574122 0.402361 BFGS: 86 12:24:56 -61.582213 0.384058 BFGS: 87 12:24:56 -61.589514 0.364094 BFGS: 88 12:24:56 -61.596009 0.342359 BFGS: 89 12:24:56 -61.601697 0.318718 BFGS: 90 12:24:56 -61.606584 0.292952 BFGS: 91 12:24:56 -61.610622 0.264683 BFGS: 92 12:24:56 -61.613953 0.233324 BFGS: 93 12:24:56 -61.616458 0.197504 BFGS: 94 12:24:57 -61.618333 0.154299 BFGS: 95 12:24:57 -61.619495 0.111805 BFGS: 96 12:24:57 -61.620628 0.074917 BFGS: 97 12:24:57 -61.622737 0.044480 BFGS: 98 12:24:57 -61.624069 0.032513 BFGS: 99 12:24:57 -61.624608 0.026471 BFGS: 100 12:24:57 -61.624670 0.021780 BFGS: 101 12:24:57 -61.624690 0.019698 BFGS: 102 12:24:57 -61.624722 0.021947 BFGS: 103 12:24:57 -61.624795 0.025338 BFGS: 104 12:24:57 -61.624958 0.029411 BFGS: 105 12:24:58 -61.625303 0.032450 BFGS: 106 12:24:58 -61.625958 0.029479 BFGS: 107 12:24:58 -61.626573 0.016680 BFGS: 108 12:24:58 -61.626760 0.005809 BFGS: 109 12:24:58 -61.626780 0.002119 BFGS: 110 12:24:58 -61.626786 0.000514 BFGS: 111 12:24:58 -61.626788 0.000482 BFGS: 112 12:24:58 -61.626788 0.000177 BFGS: 113 12:24:58 -61.626788 0.000026 BFGS: 114 12:24:58 -61.626788 0.000005 BFGS: 115 12:24:58 -61.626788 0.000000 BFGS: 116 12:24:58 -61.626788 0.000000 BFGS: 117 12:24:59 -61.626788 0.000000 Minimization converged after 117 steps. Maximum force component: 4.435239702414717e-09 eV/Angstrom Maximum stress component: 5.945245921641409e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [7.75354781e-01 0.00000000e+00 5.00000000e-01] [2.24645219e-01 0.00000000e+00 5.00000000e-01] [2.75354781e-01 5.00000000e-01 5.00000000e-01] [7.24645219e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 7.54688591e-54 0.00000000e+00] [6.15549875e-53 5.00000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 6.38279635e-37] [7.50000000e-01 2.50000000e-01 5.27049691e-37] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [5.02799341e-38 7.23945196e-01 5.00000000e-01] [0.00000000e+00 2.76054804e-01 5.00000000e-01] [5.00000000e-01 2.23945196e-01 5.00000000e-01] [5.00000000e-01 7.76054804e-01 5.00000000e-01]] cellpar = Cell([[6.784494695365686, 3.422511387321528e-37, 0.0], [-1.157426488793674e-36, 8.300499526573281, 0.0], [0.0, 0.0, 3.833468038241657]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.43523970e-09 -2.23740442e-46 0.00000000e+00] [ 4.43523970e-09 2.23740442e-46 0.00000000e+00] [-4.43523970e-09 -2.23740442e-46 0.00000000e+00] [ 4.43523970e-09 2.23740442e-46 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.18126768e-31 8.18492446e-31 -1.41753425e-31] [-6.69002828e-31 -1.53467334e-30 1.41753425e-31] [ 6.69002828e-31 -8.18492446e-31 9.45022833e-32] [-9.19878889e-31 -3.83668334e-31 -9.45022833e-32] [ 4.30438041e-47 -3.08689216e-10 -2.36255708e-32] [-4.30438041e-47 3.08689216e-10 -9.45022833e-32] [ 4.30438041e-47 -3.08689216e-10 -4.72511417e-32] [-4.30438041e-47 3.08689216e-10 -9.45022833e-32]] stress = [4.26850746e-11 5.75616724e-11 5.94524592e-11 0.00000000e+00 0.00000000e+00 4.37752585e-34] energy per atom = -3.851674268031828 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0