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 02:03:43 -54.979701 2.4698 BFGS: 1 02:03:43 -55.394429 2.3871 BFGS: 2 02:03:43 -55.938674 2.2644 BFGS: 3 02:03:43 -56.440377 2.1345 BFGS: 4 02:03:43 -56.904913 1.9978 BFGS: 5 02:03:43 -57.335993 1.8557 BFGS: 6 02:03:43 -57.734915 1.7090 BFGS: 7 02:03:43 -58.100429 1.5651 BFGS: 8 02:03:43 -58.432404 1.4614 BFGS: 9 02:03:43 -58.737295 1.4166 BFGS: 10 02:03:43 -59.021217 1.3820 BFGS: 11 02:03:43 -59.283735 1.3381 BFGS: 12 02:03:43 -59.522438 1.2881 BFGS: 13 02:03:43 -59.736722 1.2335 BFGS: 14 02:03:43 -59.927691 1.1733 BFGS: 15 02:03:43 -60.096577 1.1075 BFGS: 16 02:03:43 -60.244184 1.0362 BFGS: 17 02:03:43 -60.371202 0.9609 BFGS: 18 02:03:43 -60.478404 0.8834 BFGS: 19 02:03:43 -60.566726 0.8052 BFGS: 20 02:03:43 -60.637355 0.7271 BFGS: 21 02:03:43 -60.691800 0.6500 BFGS: 22 02:03:43 -60.732019 0.5745 BFGS: 23 02:03:43 -60.760559 0.5008 BFGS: 24 02:03:43 -60.780570 0.4304 BFGS: 25 02:03:43 -60.796207 0.3619 BFGS: 26 02:03:43 -60.811240 0.2957 BFGS: 27 02:03:43 -60.827805 0.2387 BFGS: 28 02:03:43 -60.846351 0.2289 BFGS: 29 02:03:43 -60.866115 0.1937 BFGS: 30 02:03:43 -60.884800 0.1953 BFGS: 31 02:03:43 -60.891821 0.1799 BFGS: 32 02:03:43 -60.894530 0.1564 BFGS: 33 02:03:43 -60.896127 0.1361 BFGS: 34 02:03:43 -60.898268 0.1385 BFGS: 35 02:03:43 -60.902353 0.1636 BFGS: 36 02:03:43 -60.910416 0.1853 BFGS: 37 02:03:43 -60.919768 0.1910 BFGS: 38 02:03:43 -60.929095 0.2325 BFGS: 39 02:03:43 -60.938506 0.2687 BFGS: 40 02:03:43 -60.948163 0.2983 BFGS: 41 02:03:43 -60.958091 0.3237 BFGS: 42 02:03:43 -60.968270 0.3464 BFGS: 43 02:03:43 -60.978666 0.3678 BFGS: 44 02:03:43 -60.989164 0.3899 BFGS: 45 02:03:43 -60.999867 0.4132 BFGS: 46 02:03:43 -61.010938 0.4379 BFGS: 47 02:03:43 -61.022665 0.4630 BFGS: 48 02:03:43 -61.035085 0.4878 BFGS: 49 02:03:43 -61.048363 0.5109 BFGS: 50 02:03:43 -61.062553 0.5312 BFGS: 51 02:03:43 -61.077620 0.5482 BFGS: 52 02:03:43 -61.093477 0.5621 BFGS: 53 02:03:43 -61.110008 0.5732 BFGS: 54 02:03:43 -61.127004 0.5827 BFGS: 55 02:03:43 -61.144496 0.5899 BFGS: 56 02:03:43 -61.162241 0.5959 BFGS: 57 02:03:43 -61.180082 0.6010 BFGS: 58 02:03:43 -61.197882 0.6053 BFGS: 59 02:03:43 -61.215538 0.6086 BFGS: 60 02:03:43 -61.232980 0.6110 BFGS: 61 02:03:43 -61.250110 0.6127 BFGS: 62 02:03:43 -61.267103 0.6130 BFGS: 63 02:03:43 -61.283765 0.6123 BFGS: 64 02:03:43 -61.300165 0.6107 BFGS: 65 02:03:43 -61.316246 0.6083 BFGS: 66 02:03:43 -61.332037 0.6049 BFGS: 67 02:03:43 -61.347540 0.6007 BFGS: 68 02:03:43 -61.362758 0.5955 BFGS: 69 02:03:43 -61.377694 0.5895 BFGS: 70 02:03:43 -61.392350 0.5826 BFGS: 71 02:03:43 -61.406728 0.5748 BFGS: 72 02:03:43 -61.420833 0.5662 BFGS: 73 02:03:43 -61.434665 0.5567 BFGS: 74 02:03:43 -61.448228 0.5465 BFGS: 75 02:03:43 -61.461520 0.5357 BFGS: 76 02:03:43 -61.474536 0.5243 BFGS: 77 02:03:43 -61.487263 0.5125 BFGS: 78 02:03:43 -61.499679 0.5004 BFGS: 79 02:03:43 -61.511752 0.4881 BFGS: 80 02:03:43 -61.523451 0.4755 BFGS: 81 02:03:43 -61.534702 0.4625 BFGS: 82 02:03:43 -61.545450 0.4489 BFGS: 83 02:03:43 -61.555717 0.4346 BFGS: 84 02:03:43 -61.565274 0.4191 BFGS: 85 02:03:43 -61.574122 0.4024 BFGS: 86 02:03:43 -61.582213 0.3841 BFGS: 87 02:03:43 -61.589514 0.3641 BFGS: 88 02:03:43 -61.596009 0.3424 BFGS: 89 02:03:43 -61.601697 0.3187 BFGS: 90 02:03:43 -61.606584 0.2930 BFGS: 91 02:03:43 -61.610622 0.2647 BFGS: 92 02:03:43 -61.613953 0.2333 BFGS: 93 02:03:43 -61.616458 0.1975 BFGS: 94 02:03:43 -61.618333 0.1543 BFGS: 95 02:03:43 -61.619495 0.1118 BFGS: 96 02:03:43 -61.620628 0.0749 BFGS: 97 02:03:43 -61.622737 0.0445 BFGS: 98 02:03:43 -61.624069 0.0325 BFGS: 99 02:03:43 -61.624608 0.0265 BFGS: 100 02:03:43 -61.624670 0.0218 BFGS: 101 02:03:43 -61.624690 0.0197 BFGS: 102 02:03:43 -61.624722 0.0219 BFGS: 103 02:03:43 -61.624795 0.0253 BFGS: 104 02:03:43 -61.624958 0.0294 BFGS: 105 02:03:43 -61.625303 0.0324 BFGS: 106 02:03:43 -61.625958 0.0295 BFGS: 107 02:03:43 -61.626573 0.0167 BFGS: 108 02:03:43 -61.626760 0.0058 BFGS: 109 02:03:43 -61.626780 0.0021 BFGS: 110 02:03:43 -61.626786 0.0005 BFGS: 111 02:03:43 -61.626788 0.0005 BFGS: 112 02:03:43 -61.626788 0.0002 BFGS: 113 02:03:43 -61.626788 0.0000 BFGS: 114 02:03:43 -61.626788 0.0000 BFGS: 115 02:03:43 -61.626788 0.0000 BFGS: 116 02:03:43 -61.626788 0.0000 BFGS: 117 02:03:43 -61.626788 0.0000 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