element(s): ['Al', 'Cu'] AFLOW prototype label: A4B9_cP52_215_ei_3efgi Parameter names: ['a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7121', '0.12027485', '0.8306729', '0.32467611', '0.60540785', '0.35587781', '0.85443377', '0.80973715', '0.53486432', '0.3160954', '0.030944113'] model name: EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu'] representative atom coordinates = [[0.12027485 0.12027485 0.12027485] [0.80973715 0.80973715 0.53486432] [0.8306729 0.8306729 0.8306729 ] [0.32467611 0.32467611 0.32467611] [0.60540785 0.60540785 0.60540785] [0.35587781 0. 0. ] [0.85443377 0.5 0.5 ] [0.3160954 0.3160954 0.03094411]] spacegroup = 215 cell = [[8.7121, 0, 0], [0, 8.7121, 0], [0, 0, 8.7121]] ========================================= Step Time Energy fmax BFGS: 0 15:38:22 -188.324376 0.490147 BFGS: 1 15:38:23 -188.392005 0.425216 BFGS: 2 15:38:23 -188.618523 0.313015 BFGS: 3 15:38:23 -188.629817 0.309115 BFGS: 4 15:38:23 -188.691350 0.265216 BFGS: 5 15:38:23 -188.703364 0.241012 BFGS: 6 15:38:23 -188.714209 0.220716 BFGS: 7 15:38:23 -188.738404 0.180052 BFGS: 8 15:38:23 -188.762583 0.140322 BFGS: 9 15:38:23 -188.784840 0.101962 BFGS: 10 15:38:23 -188.800940 0.117885 BFGS: 11 15:38:23 -188.806760 0.110506 BFGS: 12 15:38:23 -188.816314 0.083920 BFGS: 13 15:38:23 -188.824383 0.095805 BFGS: 14 15:38:23 -188.831464 0.075181 BFGS: 15 15:38:23 -188.834484 0.066460 BFGS: 16 15:38:23 -188.836004 0.069301 BFGS: 17 15:38:23 -188.837522 0.063503 BFGS: 18 15:38:23 -188.839186 0.046991 BFGS: 19 15:38:23 -188.840224 0.029113 BFGS: 20 15:38:23 -188.840602 0.020470 BFGS: 21 15:38:23 -188.840771 0.014139 BFGS: 22 15:38:23 -188.840938 0.012267 BFGS: 23 15:38:23 -188.841058 0.009458 BFGS: 24 15:38:23 -188.841101 0.006616 BFGS: 25 15:38:23 -188.841111 0.005283 BFGS: 26 15:38:24 -188.841118 0.004213 BFGS: 27 15:38:24 -188.841127 0.002499 BFGS: 28 15:38:24 -188.841134 0.001819 BFGS: 29 15:38:24 -188.841136 0.001151 BFGS: 30 15:38:24 -188.841137 0.000945 BFGS: 31 15:38:24 -188.841138 0.000862 BFGS: 32 15:38:24 -188.841138 0.000634 BFGS: 33 15:38:24 -188.841139 0.000659 BFGS: 34 15:38:24 -188.841139 0.000674 BFGS: 35 15:38:24 -188.841139 0.000697 BFGS: 36 15:38:24 -188.841140 0.000608 BFGS: 37 15:38:24 -188.841140 0.000338 BFGS: 38 15:38:24 -188.841140 0.000125 BFGS: 39 15:38:24 -188.841140 0.000078 BFGS: 40 15:38:24 -188.841140 0.000054 BFGS: 41 15:38:24 -188.841140 0.000027 BFGS: 42 15:38:24 -188.841140 0.000017 BFGS: 43 15:38:24 -188.841140 0.000005 BFGS: 44 15:38:24 -188.841140 0.000004 BFGS: 45 15:38:24 -188.841140 0.000003 BFGS: 46 15:38:24 -188.841140 0.000002 BFGS: 47 15:38:24 -188.841140 0.000001 BFGS: 48 15:38:24 -188.841140 0.000000 BFGS: 49 15:38:24 -188.841140 0.000000 BFGS: 50 15:38:24 -188.841140 0.000000 BFGS: 51 15:38:24 -188.841140 0.000000 BFGS: 52 15:38:24 -188.841140 0.000000 BFGS: 53 15:38:24 -188.841140 0.000000 Minimization converged after 53 steps. Maximum force component: 8.913884445386584e-09 eV/Angstrom Maximum stress component: 7.949617031193107e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu'] basis = [[1.21666418e-01 1.21666418e-01 1.21666418e-01] [8.78333582e-01 8.78333582e-01 1.21666418e-01] [8.78333582e-01 1.21666418e-01 8.78333582e-01] [1.21666418e-01 8.78333582e-01 8.78333582e-01] [8.11527176e-01 8.11527176e-01 5.39388333e-01] [1.88472824e-01 1.88472824e-01 5.39388333e-01] [1.88472824e-01 8.11527176e-01 4.60611667e-01] [8.11527176e-01 1.88472824e-01 4.60611667e-01] [5.39388333e-01 8.11527176e-01 8.11527176e-01] [5.39388333e-01 1.88472824e-01 1.88472824e-01] [4.60611667e-01 1.88472824e-01 8.11527176e-01] [4.60611667e-01 8.11527176e-01 1.88472824e-01] [8.11527176e-01 5.39388333e-01 8.11527176e-01] [1.88472824e-01 5.39388333e-01 1.88472824e-01] [8.11527176e-01 4.60611667e-01 1.88472824e-01] [1.88472824e-01 4.60611667e-01 8.11527176e-01] [8.31568784e-01 8.31568784e-01 8.31568784e-01] [1.68431216e-01 1.68431216e-01 8.31568784e-01] [1.68431216e-01 8.31568784e-01 1.68431216e-01] [8.31568784e-01 1.68431216e-01 1.68431216e-01] [3.20970732e-01 3.20970732e-01 3.20970732e-01] [6.79029268e-01 6.79029268e-01 3.20970732e-01] [6.79029268e-01 3.20970732e-01 6.79029268e-01] [3.20970732e-01 6.79029268e-01 6.79029268e-01] [6.05510404e-01 6.05510404e-01 6.05510404e-01] [3.94489596e-01 3.94489596e-01 6.05510404e-01] [3.94489596e-01 6.05510404e-01 3.94489596e-01] [6.05510404e-01 3.94489596e-01 3.94489596e-01] [3.58532943e-01 1.51912640e-36 0.00000000e+00] [6.41467057e-01 1.54992704e-36 7.51094886e-37] [0.00000000e+00 3.58532943e-01 0.00000000e+00] [1.01310878e-36 6.41467057e-01 0.00000000e+00] [8.63893164e-37 0.00000000e+00 3.58532943e-01] [6.45132679e-37 3.34524119e-35 6.41467057e-01] [8.47606418e-01 5.00000000e-01 5.00000000e-01] [1.52393582e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.47606418e-01 5.00000000e-01] [5.00000000e-01 1.52393582e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.47606418e-01] [5.00000000e-01 5.00000000e-01 1.52393582e-01] [3.18369786e-01 3.18369786e-01 3.16610470e-02] [6.81630214e-01 6.81630214e-01 3.16610470e-02] [6.81630214e-01 3.18369786e-01 9.68338953e-01] [3.18369786e-01 6.81630214e-01 9.68338953e-01] [3.16610470e-02 3.18369786e-01 3.18369786e-01] [3.16610470e-02 6.81630214e-01 6.81630214e-01] [9.68338953e-01 6.81630214e-01 3.18369786e-01] [9.68338953e-01 3.18369786e-01 6.81630214e-01] [3.18369786e-01 3.16610470e-02 3.18369786e-01] [6.81630214e-01 3.16610470e-02 6.81630214e-01] [3.18369786e-01 9.68338953e-01 6.81630214e-01] [6.81630214e-01 9.68338953e-01 3.18369786e-01]] cellpar = Cell([[8.635834454478859, 1.6992963643022335e-32, 5.538526931857677e-33], [-2.504224885931586e-32, 8.635834454478859, -9.350674425659636e-19], [-5.440648522546441e-33, -9.350674425659397e-19, 8.635834454478859]]) forces = [[ 3.66378848e-09 3.66378848e-09 3.66378848e-09] [-3.66378848e-09 -3.66378848e-09 3.66378848e-09] [-3.66378848e-09 3.66378848e-09 -3.66378848e-09] [ 3.66378848e-09 -3.66378848e-09 -3.66378848e-09] [ 1.41145342e-09 1.41145342e-09 -1.75690269e-09] [-1.41145342e-09 -1.41145342e-09 -1.75690269e-09] [-1.41145342e-09 1.41145342e-09 1.75690269e-09] [ 1.41145342e-09 -1.41145342e-09 1.75690269e-09] [-1.75690269e-09 1.41145342e-09 1.41145342e-09] [-1.75690269e-09 -1.41145342e-09 -1.41145342e-09] [ 1.75690269e-09 -1.41145342e-09 1.41145342e-09] [ 1.75690269e-09 1.41145342e-09 -1.41145342e-09] [ 1.41145342e-09 -1.75690269e-09 1.41145342e-09] [-1.41145342e-09 -1.75690269e-09 -1.41145342e-09] [ 1.41145342e-09 1.75690269e-09 -1.41145342e-09] [-1.41145342e-09 1.75690269e-09 1.41145342e-09] [-3.17727346e-09 -3.17727346e-09 -3.17727346e-09] [ 3.17727346e-09 3.17727346e-09 -3.17727346e-09] [ 3.17727346e-09 -3.17727346e-09 3.17727346e-09] [-3.17727346e-09 3.17727346e-09 3.17727346e-09] [-2.92777739e-09 -2.92777739e-09 -2.92777739e-09] [ 2.92777739e-09 2.92777739e-09 -2.92777739e-09] [ 2.92777739e-09 -2.92777739e-09 2.92777739e-09] [-2.92777739e-09 2.92777739e-09 2.92777739e-09] [ 2.87763913e-10 2.87763913e-10 2.87763913e-10] [-2.87763913e-10 -2.87763913e-10 2.87763913e-10] [-2.87763913e-10 2.87763913e-10 -2.87763913e-10] [ 2.87763913e-10 -2.87763913e-10 -2.87763913e-10] [ 7.46102752e-09 -1.77408130e-32 2.88288211e-32] [-7.46102752e-09 -1.46812644e-41 2.66112195e-32] [ 2.66112195e-32 7.46102752e-09 -8.07879906e-28] [ 1.77408130e-32 -7.46102752e-09 8.07862165e-28] [-1.77408130e-32 -8.07844424e-28 7.46102752e-09] [ 8.87040650e-33 8.07897647e-28 -7.46102752e-09] [ 8.91388445e-09 1.75400901e-41 5.71685218e-42] [-8.91388445e-09 -1.75400901e-41 -7.09632519e-32] [-2.58485400e-41 8.91388445e-09 -9.65103065e-28] [-1.41926504e-31 -8.91388445e-09 9.65174029e-28] [-5.61582236e-42 -9.65174029e-28 8.91388445e-09] [ 5.61582236e-42 9.65032102e-28 -8.91388445e-09] [-6.11858384e-10 -6.11858384e-10 4.04589812e-09] [ 6.11858384e-10 6.11858384e-10 4.04589812e-09] [ 6.11858384e-10 -6.11858384e-10 -4.04589812e-09] [-6.11858384e-10 6.11858384e-10 -4.04589812e-09] [ 4.04589812e-09 -6.11858384e-10 -6.11858384e-10] [ 4.04589812e-09 6.11858384e-10 6.11858384e-10] [-4.04589812e-09 6.11858384e-10 -6.11858384e-10] [-4.04589812e-09 -6.11858384e-10 6.11858384e-10] [-6.11858384e-10 4.04589812e-09 -6.11858384e-10] [ 6.11858384e-10 4.04589812e-09 6.11858384e-10] [-6.11858384e-10 -4.04589812e-09 6.11858384e-10] [ 6.11858384e-10 -4.04589812e-09 -6.11858384e-10]] stress = [-7.94961703e-11 -7.94961703e-11 -7.94961703e-11 1.76247674e-28 -4.40738080e-34 -7.63655518e-52] energy per atom = -3.631560385716158 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0