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 09:52:07 -116.197366 1.267807 BFGS: 1 09:52:07 -116.291356 1.252230 BFGS: 2 09:52:07 -116.517326 1.205002 BFGS: 3 09:52:07 -116.707737 1.153356 BFGS: 4 09:52:07 -116.871390 1.098910 BFGS: 5 09:52:07 -117.015571 1.042936 BFGS: 6 09:52:08 -117.146073 0.986383 BFGS: 7 09:52:08 -117.267236 0.929914 BFGS: 8 09:52:08 -117.382100 0.873960 BFGS: 9 09:52:08 -117.492643 0.828142 BFGS: 10 09:52:08 -117.600555 0.781033 BFGS: 11 09:52:08 -117.705283 0.732024 BFGS: 12 09:52:08 -117.807419 0.681034 BFGS: 13 09:52:08 -117.906729 0.628114 BFGS: 14 09:52:08 -118.002749 0.575826 BFGS: 15 09:52:08 -118.094842 0.563269 BFGS: 16 09:52:09 -118.182240 0.542159 BFGS: 17 09:52:09 -118.264076 0.512855 BFGS: 18 09:52:09 -118.339409 0.475615 BFGS: 19 09:52:09 -118.407239 0.430564 BFGS: 20 09:52:09 -118.466513 0.377633 BFGS: 21 09:52:09 -118.516118 0.316462 BFGS: 22 09:52:09 -118.554838 0.246159 BFGS: 23 09:52:09 -118.581303 0.164411 BFGS: 24 09:52:09 -118.593787 0.090046 BFGS: 25 09:52:09 -118.595843 0.096688 BFGS: 26 09:52:09 -118.602117 0.093472 BFGS: 27 09:52:09 -118.605603 0.086012 BFGS: 28 09:52:09 -118.609844 0.104825 BFGS: 29 09:52:09 -118.615971 0.112006 BFGS: 30 09:52:09 -118.627071 0.112334 BFGS: 31 09:52:09 -118.640909 0.113670 BFGS: 32 09:52:09 -118.652081 0.132174 BFGS: 33 09:52:09 -118.659461 0.122746 BFGS: 34 09:52:09 -118.665298 0.092941 BFGS: 35 09:52:09 -118.670969 0.053762 BFGS: 36 09:52:09 -118.675316 0.031334 BFGS: 37 09:52:09 -118.676608 0.019370 BFGS: 38 09:52:09 -118.676824 0.014109 BFGS: 39 09:52:09 -118.676908 0.009513 BFGS: 40 09:52:10 -118.676989 0.005894 BFGS: 41 09:52:10 -118.677029 0.002872 BFGS: 42 09:52:10 -118.677038 0.001398 BFGS: 43 09:52:10 -118.677038 0.000886 BFGS: 44 09:52:10 -118.677038 0.000856 BFGS: 45 09:52:10 -118.677038 0.000845 BFGS: 46 09:52:10 -118.677038 0.000829 BFGS: 47 09:52:10 -118.677039 0.000786 BFGS: 48 09:52:10 -118.677039 0.000699 BFGS: 49 09:52:10 -118.677039 0.000769 BFGS: 50 09:52:10 -118.677039 0.000822 BFGS: 51 09:52:10 -118.677039 0.000654 BFGS: 52 09:52:11 -118.677039 0.000571 BFGS: 53 09:52:11 -118.677039 0.000270 BFGS: 54 09:52:11 -118.677039 0.000056 BFGS: 55 09:52:11 -118.677039 0.000010 BFGS: 56 09:52:11 -118.677039 0.000003 BFGS: 57 09:52:11 -118.677039 0.000002 BFGS: 58 09:52:11 -118.677039 0.000001 BFGS: 59 09:52:11 -118.677039 0.000000 BFGS: 60 09:52:11 -118.677039 0.000000 BFGS: 61 09:52:11 -118.677039 0.000000 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