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 18:13:58 -188.324376 0.4901 BFGS: 1 18:13:58 -188.392005 0.4252 BFGS: 2 18:13:58 -188.618523 0.3130 BFGS: 3 18:13:59 -188.629817 0.3091 BFGS: 4 18:13:59 -188.691350 0.2652 BFGS: 5 18:13:59 -188.703364 0.2410 BFGS: 6 18:13:59 -188.714209 0.2207 BFGS: 7 18:13:59 -188.738404 0.1801 BFGS: 8 18:13:59 -188.762583 0.1403 BFGS: 9 18:13:59 -188.784840 0.1020 BFGS: 10 18:13:59 -188.800940 0.1179 BFGS: 11 18:13:59 -188.806760 0.1105 BFGS: 12 18:13:59 -188.816314 0.0839 BFGS: 13 18:14:00 -188.824383 0.0958 BFGS: 14 18:14:00 -188.831464 0.0752 BFGS: 15 18:14:00 -188.834484 0.0665 BFGS: 16 18:14:00 -188.836004 0.0693 BFGS: 17 18:14:00 -188.837522 0.0635 BFGS: 18 18:14:00 -188.839186 0.0470 BFGS: 19 18:14:00 -188.840224 0.0291 BFGS: 20 18:14:01 -188.840602 0.0205 BFGS: 21 18:14:01 -188.840771 0.0141 BFGS: 22 18:14:01 -188.840938 0.0123 BFGS: 23 18:14:01 -188.841058 0.0095 BFGS: 24 18:14:01 -188.841101 0.0066 BFGS: 25 18:14:01 -188.841111 0.0053 BFGS: 26 18:14:02 -188.841118 0.0042 BFGS: 27 18:14:02 -188.841127 0.0025 BFGS: 28 18:14:02 -188.841134 0.0018 BFGS: 29 18:14:02 -188.841136 0.0012 BFGS: 30 18:14:02 -188.841137 0.0009 BFGS: 31 18:14:02 -188.841138 0.0009 BFGS: 32 18:14:03 -188.841138 0.0006 BFGS: 33 18:14:03 -188.841139 0.0007 BFGS: 34 18:14:04 -188.841139 0.0007 BFGS: 35 18:14:05 -188.841139 0.0007 BFGS: 36 18:14:05 -188.841140 0.0006 BFGS: 37 18:14:05 -188.841140 0.0003 BFGS: 38 18:14:05 -188.841140 0.0001 BFGS: 39 18:14:05 -188.841140 0.0001 BFGS: 40 18:14:05 -188.841140 0.0001 BFGS: 41 18:14:06 -188.841140 0.0000 BFGS: 42 18:14:06 -188.841140 0.0000 BFGS: 43 18:14:06 -188.841140 0.0000 BFGS: 44 18:14:06 -188.841140 0.0000 BFGS: 45 18:14:06 -188.841140 0.0000 BFGS: 46 18:14:06 -188.841140 0.0000 BFGS: 47 18:14:06 -188.841140 0.0000 BFGS: 48 18:14:06 -188.841140 0.0000 BFGS: 49 18:14:06 -188.841140 0.0000 BFGS: 50 18:14:07 -188.841140 0.0000 BFGS: 51 18:14:07 -188.841140 0.0000 BFGS: 52 18:14:07 -188.841140 0.0000 BFGS: 53 18:14:07 -188.841140 0.0000 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