element(s): ['Cu', 'Ti'] AFLOW prototype label: A4B_oP20_62_4c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5591', '0.95852252', '2.8475357', '0.84470238', '0.0036219234', '0.85097181', '0.79952987', '0.81730548', '0.39421691', '0.82568956', '0.20234725', '0.85112471', '0.59621782'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Ti'] representative atom coordinates = [[0.84470238 0.25 0.00362192] [0.85097181 0.25 0.79952987] [0.81730548 0.25 0.39421691] [0.82568956 0.25 0.20234725] [0.85112471 0.25 0.59621782]] spacegroup = 62 cell = [[4.5591, 0, 0], [0, 4.37, 0], [0, 0, 12.9822]] ========================================= Step Time Energy fmax BFGS: 0 14:54:45 -78.659681 0.165942 BFGS: 1 14:54:45 -78.662279 0.144394 BFGS: 2 14:54:46 -78.675144 0.096967 BFGS: 3 14:54:46 -78.676200 0.094878 BFGS: 4 14:54:46 -78.682606 0.077616 BFGS: 5 14:54:46 -78.683498 0.080473 BFGS: 6 14:54:46 -78.687649 0.085264 BFGS: 7 14:54:46 -78.690614 0.084874 BFGS: 8 14:54:46 -78.693164 0.097036 BFGS: 9 14:54:46 -78.694751 0.088920 BFGS: 10 14:54:46 -78.696377 0.066840 BFGS: 11 14:54:47 -78.697690 0.042549 BFGS: 12 14:54:47 -78.698387 0.034625 BFGS: 13 14:54:47 -78.698652 0.031146 BFGS: 14 14:54:47 -78.698824 0.026655 BFGS: 15 14:54:47 -78.699035 0.018443 BFGS: 16 14:54:47 -78.699219 0.017166 BFGS: 17 14:54:47 -78.699318 0.016954 BFGS: 18 14:54:47 -78.699376 0.015908 BFGS: 19 14:54:47 -78.699452 0.016815 BFGS: 20 14:54:47 -78.699566 0.018791 BFGS: 21 14:54:47 -78.699679 0.014594 BFGS: 22 14:54:47 -78.699731 0.006552 BFGS: 23 14:54:47 -78.699743 0.005631 BFGS: 24 14:54:47 -78.699747 0.005510 BFGS: 25 14:54:47 -78.699753 0.004345 BFGS: 26 14:54:47 -78.699761 0.003024 BFGS: 27 14:54:47 -78.699766 0.004005 BFGS: 28 14:54:47 -78.699770 0.004294 BFGS: 29 14:54:47 -78.699774 0.004270 BFGS: 30 14:54:47 -78.699781 0.004029 BFGS: 31 14:54:47 -78.699791 0.003622 BFGS: 32 14:54:47 -78.699800 0.003202 BFGS: 33 14:54:47 -78.699805 0.003615 BFGS: 34 14:54:47 -78.699808 0.003701 BFGS: 35 14:54:47 -78.699811 0.003173 BFGS: 36 14:54:47 -78.699813 0.001911 BFGS: 37 14:54:47 -78.699815 0.001105 BFGS: 38 14:54:47 -78.699815 0.001147 BFGS: 39 14:54:47 -78.699815 0.001141 BFGS: 40 14:54:47 -78.699816 0.001114 BFGS: 41 14:54:47 -78.699816 0.001050 BFGS: 42 14:54:47 -78.699816 0.000955 BFGS: 43 14:54:47 -78.699816 0.000865 BFGS: 44 14:54:47 -78.699816 0.000792 BFGS: 45 14:54:48 -78.699817 0.000714 BFGS: 46 14:54:48 -78.699817 0.000692 BFGS: 47 14:54:48 -78.699817 0.000414 BFGS: 48 14:54:48 -78.699817 0.000420 BFGS: 49 14:54:48 -78.699817 0.000414 BFGS: 50 14:54:48 -78.699817 0.000408 BFGS: 51 14:54:48 -78.699817 0.000401 BFGS: 52 14:54:48 -78.699817 0.000400 BFGS: 53 14:54:48 -78.699818 0.000476 BFGS: 54 14:54:48 -78.699818 0.000536 BFGS: 55 14:54:48 -78.699818 0.000553 BFGS: 56 14:54:48 -78.699818 0.000600 BFGS: 57 14:54:48 -78.699818 0.000604 BFGS: 58 14:54:48 -78.699818 0.000590 BFGS: 59 14:54:48 -78.699818 0.000539 BFGS: 60 14:54:48 -78.699819 0.000432 BFGS: 61 14:54:48 -78.699819 0.000439 BFGS: 62 14:54:48 -78.699819 0.000258 BFGS: 63 14:54:48 -78.699819 0.000067 BFGS: 64 14:54:48 -78.699819 0.000007 BFGS: 65 14:54:48 -78.699819 0.000001 BFGS: 66 14:54:49 -78.699819 0.000000 BFGS: 67 14:54:49 -78.699819 0.000000 Minimization converged after 67 steps. Maximum force component: 1.2301706589699084e-09 eV/Angstrom Maximum stress component: 3.531539834300819e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.84106863 0.25 0.00240463] [0.65893137 0.75 0.50240463] [0.15893137 0.75 0.99759537] [0.34106863 0.25 0.49759537] [0.85202867 0.25 0.80009711] [0.64797133 0.75 0.30009711] [0.14797133 0.75 0.19990289] [0.35202867 0.25 0.69990289] [0.81473134 0.25 0.39578061] [0.68526866 0.75 0.89578061] [0.18526866 0.75 0.60421939] [0.31473134 0.25 0.10421939] [0.82689813 0.25 0.20347504] [0.67310187 0.75 0.70347504] [0.17310187 0.75 0.79652496] [0.32689813 0.25 0.29652496] [0.84827136 0.25 0.59852048] [0.65172864 0.75 0.09852048] [0.15172864 0.75 0.40147952] [0.34827136 0.25 0.90147952]] cellpar = Cell([[4.597386114179191, 4.607847628529169e-37, 0.0], [1.865922477507075e-36, 4.331183780467153, 0.0], [0.0, 0.0, 13.100540050791034]]) forces = [[-6.18017300e-10 -6.19423620e-47 -8.59395060e-10] [ 6.18017300e-10 4.27087695e-31 -8.59395060e-10] [ 6.18017300e-10 4.27087695e-31 8.59395060e-10] [-6.18017300e-10 -6.19423620e-47 8.59395060e-10] [-2.81569286e-10 -2.13543847e-31 5.09944154e-10] [ 2.81569286e-10 4.27087695e-31 5.09944154e-10] [ 2.81569286e-10 2.13543847e-31 -5.09944154e-10] [-2.81569286e-10 4.27087695e-31 -5.09944154e-10] [ 3.27164225e-10 3.27908699e-47 -6.28627783e-12] [-3.27164225e-10 6.40631542e-31 -6.28627783e-12] [-3.27164225e-10 -3.27908699e-47 6.28627783e-12] [ 3.27164225e-10 2.13543847e-31 6.28627783e-12] [-2.52690855e-10 -2.13543847e-31 1.23017066e-09] [ 2.52690855e-10 -6.40631542e-31 1.23017066e-09] [ 2.52690855e-10 2.13543847e-31 -1.23017066e-09] [-2.52690855e-10 2.13543847e-31 -1.23017066e-09] [ 2.79866811e-10 4.27087695e-31 -8.75956717e-10] [-2.79866811e-10 4.27087695e-31 -8.75956717e-10] [-2.79866811e-10 -4.27087695e-31 8.75956717e-10] [ 2.79866811e-10 -4.27087695e-31 8.75956717e-10]] stress = [-4.31667289e-12 -3.53153983e-11 3.32625958e-11 0.00000000e+00 0.00000000e+00 -6.19017416e-34] energy per atom = -3.93499095911474 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0