element(s): ['Co'] AFLOW prototype label: A_tP28_136_f2ij Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8267', '0.53601006', '0.39891892', '0.46202824', '0.13579192', '0.73936315', '0.062161054', '0.17883161', '0.25183335'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Co__MO_247800397145_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Co', 'Co', 'Co'] representative atom coordinates = [[0.39891892 0.39891892 0. ] [0.46202824 0.13579192 0. ] [0.73936315 0.06216105 0. ] [0.17883161 0.17883161 0.25183335]] spacegroup = 136 cell = [[8.8267, 0, 0], [0, 8.8267, 0], [0, 0, 4.7312]] ========================================= Step Time Energy fmax BFGS: 0 17:36:19 -116.197366 1.2678 BFGS: 1 17:36:19 -116.291356 1.2522 BFGS: 2 17:36:19 -116.517326 1.2050 BFGS: 3 17:36:19 -116.707737 1.1534 BFGS: 4 17:36:19 -116.871390 1.0989 BFGS: 5 17:36:19 -117.015571 1.0429 BFGS: 6 17:36:19 -117.146073 0.9864 BFGS: 7 17:36:19 -117.267236 0.9299 BFGS: 8 17:36:19 -117.382100 0.8740 BFGS: 9 17:36:19 -117.492643 0.8281 BFGS: 10 17:36:19 -117.600555 0.7810 BFGS: 11 17:36:19 -117.705283 0.7320 BFGS: 12 17:36:19 -117.807419 0.6810 BFGS: 13 17:36:19 -117.906729 0.6281 BFGS: 14 17:36:19 -118.002749 0.5758 BFGS: 15 17:36:19 -118.094842 0.5633 BFGS: 16 17:36:19 -118.182240 0.5422 BFGS: 17 17:36:19 -118.264076 0.5129 BFGS: 18 17:36:19 -118.339409 0.4756 BFGS: 19 17:36:19 -118.407239 0.4306 BFGS: 20 17:36:19 -118.466513 0.3776 BFGS: 21 17:36:19 -118.516118 0.3165 BFGS: 22 17:36:19 -118.554838 0.2462 BFGS: 23 17:36:19 -118.581303 0.1644 BFGS: 24 17:36:19 -118.593787 0.0900 BFGS: 25 17:36:19 -118.595843 0.0967 BFGS: 26 17:36:19 -118.602117 0.0935 BFGS: 27 17:36:19 -118.605603 0.0860 BFGS: 28 17:36:19 -118.609844 0.1048 BFGS: 29 17:36:19 -118.615971 0.1120 BFGS: 30 17:36:19 -118.627071 0.1123 BFGS: 31 17:36:20 -118.640909 0.1137 BFGS: 32 17:36:20 -118.652081 0.1322 BFGS: 33 17:36:20 -118.659461 0.1227 BFGS: 34 17:36:20 -118.665298 0.0929 BFGS: 35 17:36:20 -118.670969 0.0538 BFGS: 36 17:36:20 -118.675316 0.0313 BFGS: 37 17:36:20 -118.676608 0.0194 BFGS: 38 17:36:20 -118.676824 0.0141 BFGS: 39 17:36:20 -118.676908 0.0095 BFGS: 40 17:36:20 -118.676989 0.0059 BFGS: 41 17:36:20 -118.677029 0.0029 BFGS: 42 17:36:20 -118.677038 0.0014 BFGS: 43 17:36:20 -118.677038 0.0009 BFGS: 44 17:36:20 -118.677038 0.0009 BFGS: 45 17:36:20 -118.677038 0.0008 BFGS: 46 17:36:20 -118.677038 0.0008 BFGS: 47 17:36:20 -118.677039 0.0008 BFGS: 48 17:36:20 -118.677039 0.0007 BFGS: 49 17:36:20 -118.677039 0.0008 BFGS: 50 17:36:20 -118.677039 0.0008 BFGS: 51 17:36:20 -118.677039 0.0007 BFGS: 52 17:36:20 -118.677039 0.0006 BFGS: 53 17:36:20 -118.677039 0.0003 BFGS: 54 17:36:20 -118.677039 0.0001 BFGS: 55 17:36:20 -118.677039 0.0000 BFGS: 56 17:36:20 -118.677039 0.0000 BFGS: 57 17:36:20 -118.677039 0.0000 BFGS: 58 17:36:20 -118.677039 0.0000 BFGS: 59 17:36:20 -118.677039 0.0000 BFGS: 60 17:36:20 -118.677039 0.0000 BFGS: 61 17:36:20 -118.677039 0.0000 Minimization converged after 61 steps. Maximum force component: 9.462732203173972e-10 eV/Angstrom Maximum stress component: 1.8384305698503368e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co'] basis = [[4.03707551e-01 4.03707551e-01 0.00000000e+00] [5.96292449e-01 5.96292449e-01 1.22050773e-33] [9.62924492e-02 9.03707551e-01 5.00000000e-01] [9.03707551e-01 9.62924492e-02 5.00000000e-01] [4.76150966e-01 1.34896658e-01 8.99598372e-34] [5.23849034e-01 8.65103342e-01 1.78867513e-33] [3.65103342e-01 9.76150966e-01 5.00000000e-01] [6.34896658e-01 2.38490336e-02 5.00000000e-01] [2.38490336e-02 6.34896658e-01 5.00000000e-01] [9.76150966e-01 3.65103342e-01 5.00000000e-01] [1.34896658e-01 4.76150966e-01 0.00000000e+00] [8.65103342e-01 5.23849034e-01 6.01836572e-33] [7.59545929e-01 4.40674445e-02 5.97233364e-33] [2.40454071e-01 9.55932555e-01 0.00000000e+00] [4.55932555e-01 2.59545929e-01 5.00000000e-01] [5.44067445e-01 7.40454071e-01 5.00000000e-01] [7.40454071e-01 5.44067445e-01 5.00000000e-01] [2.59545929e-01 4.55932555e-01 5.00000000e-01] [4.40674445e-02 7.59545929e-01 0.00000000e+00] [9.55932555e-01 2.40454071e-01 1.06268346e-33] [2.00445298e-01 2.00445298e-01 2.52937682e-01] [7.99554702e-01 7.99554702e-01 2.52937682e-01] [2.99554702e-01 7.00445298e-01 7.52937682e-01] [7.00445298e-01 2.99554702e-01 7.52937682e-01] [2.99554702e-01 7.00445298e-01 2.47062318e-01] [7.00445298e-01 2.99554702e-01 2.47062318e-01] [2.00445298e-01 2.00445298e-01 7.47062318e-01] [7.99554702e-01 7.99554702e-01 7.47062318e-01]] cellpar = Cell([[8.455854187923281, -2.723270253303444e-36, -6.080076378661233e-32], [1.2360467482272994e-36, 8.45585418792328, 9.204061682672617e-19], [-7.694988772880182e-32, 5.1735273826874595e-19, 4.576125727628029]]) forces = [[-7.92081798e-10 -7.92081798e-10 -8.62168335e-29] [ 7.92081798e-10 7.92081798e-10 8.62168335e-29] [ 7.92081798e-10 -7.92081798e-10 -8.61886309e-29] [-7.92081798e-10 7.92081798e-10 8.61886309e-29] [ 9.17761484e-11 -9.46273220e-10 -1.03056728e-28] [-9.17761484e-11 9.46273220e-10 1.02943917e-28] [ 9.46273220e-10 9.17761484e-11 9.98968658e-30] [-9.46273220e-10 -9.17761484e-11 -9.93328148e-30] [-9.17761484e-11 -9.46273220e-10 -1.02972120e-28] [ 9.17761484e-11 9.46273220e-10 1.03056728e-28] [-9.46273220e-10 9.17761484e-11 9.93328148e-30] [ 9.46273220e-10 -9.17761484e-11 -9.98968658e-30] [-1.00270589e-10 1.59709274e-11 1.73840983e-30] [ 1.00270589e-10 -1.59709274e-11 -1.73840983e-30] [-1.59709274e-11 -1.00270589e-10 -1.08014826e-29] [ 1.59709274e-11 1.00270589e-10 1.09142928e-29] [ 1.00270589e-10 1.59709274e-11 1.73840983e-30] [-1.00270589e-10 -1.59709274e-11 -1.71020728e-30] [ 1.59709274e-11 -1.00270589e-10 -1.09142928e-29] [-1.59709274e-11 1.00270589e-10 1.08578877e-29] [ 4.85101479e-11 4.85101479e-11 3.70387341e-10] [-4.85101479e-11 -4.85101479e-11 3.70387341e-10] [-4.85101479e-11 4.85101479e-11 3.70387341e-10] [ 4.85101479e-11 -4.85101479e-11 3.70387341e-10] [-4.85101479e-11 4.85101479e-11 -3.70387341e-10] [ 4.85101479e-11 -4.85101479e-11 -3.70387341e-10] [ 4.85101479e-11 4.85101479e-11 -3.70387341e-10] [-4.85101479e-11 -4.85101479e-11 -3.70387341e-10]] stress = [ 1.56679352e-11 1.56679352e-11 -1.83843057e-11 -5.32680672e-27 -3.18540770e-34 -4.11902490e-50] energy per atom = -4.238465693206928 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0