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 16:44:50 -188.324376 0.490147 BFGS: 1 16:44:51 -188.392005 0.425216 BFGS: 2 16:44:51 -188.618523 0.313015 BFGS: 3 16:44:51 -188.629817 0.309115 BFGS: 4 16:44:51 -188.691350 0.265216 BFGS: 5 16:44:51 -188.703364 0.241012 BFGS: 6 16:44:51 -188.714209 0.220716 BFGS: 7 16:44:51 -188.738404 0.180052 BFGS: 8 16:44:51 -188.762583 0.140322 BFGS: 9 16:44:51 -188.784840 0.101962 BFGS: 10 16:44:51 -188.800940 0.117885 BFGS: 11 16:44:51 -188.806760 0.110506 BFGS: 12 16:44:51 -188.816314 0.083920 BFGS: 13 16:44:52 -188.824383 0.095805 BFGS: 14 16:44:53 -188.831464 0.075181 BFGS: 15 16:44:53 -188.834484 0.066460 BFGS: 16 16:44:54 -188.836004 0.069301 BFGS: 17 16:44:54 -188.837522 0.063503 BFGS: 18 16:44:54 -188.839186 0.046991 BFGS: 19 16:44:55 -188.840224 0.029113 BFGS: 20 16:44:55 -188.840602 0.020470 BFGS: 21 16:44:55 -188.840771 0.014139 BFGS: 22 16:44:55 -188.840938 0.012267 BFGS: 23 16:44:56 -188.841058 0.009458 BFGS: 24 16:44:56 -188.841101 0.006616 BFGS: 25 16:44:56 -188.841111 0.005283 BFGS: 26 16:44:56 -188.841118 0.004213 BFGS: 27 16:44:57 -188.841127 0.002499 BFGS: 28 16:44:57 -188.841134 0.001819 BFGS: 29 16:44:57 -188.841136 0.001151 BFGS: 30 16:44:58 -188.841137 0.000945 BFGS: 31 16:44:58 -188.841138 0.000862 BFGS: 32 16:44:58 -188.841138 0.000634 BFGS: 33 16:44:58 -188.841139 0.000659 BFGS: 34 16:44:58 -188.841139 0.000674 BFGS: 35 16:44:58 -188.841139 0.000697 BFGS: 36 16:44:58 -188.841140 0.000608 BFGS: 37 16:44:58 -188.841140 0.000338 BFGS: 38 16:44:58 -188.841140 0.000125 BFGS: 39 16:44:59 -188.841140 0.000078 BFGS: 40 16:44:59 -188.841140 0.000054 BFGS: 41 16:44:59 -188.841140 0.000027 BFGS: 42 16:44:59 -188.841140 0.000017 BFGS: 43 16:44:59 -188.841140 0.000005 BFGS: 44 16:44:59 -188.841140 0.000004 BFGS: 45 16:45:00 -188.841140 0.000003 BFGS: 46 16:45:00 -188.841140 0.000002 BFGS: 47 16:45:00 -188.841140 0.000001 BFGS: 48 16:45:00 -188.841140 0.000000 BFGS: 49 16:45:00 -188.841140 0.000000 BFGS: 50 16:45:01 -188.841140 0.000000 BFGS: 51 16:45:01 -188.841140 0.000000 BFGS: 52 16:45:01 -188.841140 0.000000 BFGS: 53 16:45:02 -188.841140 0.000000 Minimization converged after 53 steps. Maximum force component: 8.913885657380053e-09 eV/Angstrom Maximum stress component: 7.949603751868256e-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 0.00000000e+00 0.00000000e+00] [6.41467057e-01 0.00000000e+00 6.39903101e-37] [0.00000000e+00 3.58532943e-01 3.34524119e-35] [0.00000000e+00 6.41467057e-01 0.00000000e+00] [1.41574616e-36 1.11508040e-35 3.58532943e-01] [0.00000000e+00 2.23016080e-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, -3.0460181744644133e-33, -3.2784785027391994e-33], [2.7870510231244156e-32, 8.635834454478859, 2.0380275802486605e-18], [3.2896784634239666e-33, 2.038027580248659e-18, 8.635834454478859]]) forces = [[ 3.66379332e-09 3.66379332e-09 3.66379332e-09] [-3.66379332e-09 -3.66379332e-09 3.66379332e-09] [-3.66379332e-09 3.66379332e-09 -3.66379332e-09] [ 3.66379332e-09 -3.66379332e-09 -3.66379332e-09] [ 1.41146017e-09 1.41146017e-09 -1.75690162e-09] [-1.41146017e-09 -1.41146017e-09 -1.75690162e-09] [-1.41146017e-09 1.41146017e-09 1.75690162e-09] [ 1.41146017e-09 -1.41146017e-09 1.75690162e-09] [-1.75690162e-09 1.41146017e-09 1.41146017e-09] [-1.75690162e-09 -1.41146017e-09 -1.41146017e-09] [ 1.75690162e-09 -1.41146017e-09 1.41146017e-09] [ 1.75690162e-09 1.41146017e-09 -1.41146017e-09] [ 1.41146017e-09 -1.75690162e-09 1.41146017e-09] [-1.41146017e-09 -1.75690162e-09 -1.41146017e-09] [ 1.41146017e-09 1.75690162e-09 -1.41146017e-09] [-1.41146017e-09 1.75690162e-09 1.41146017e-09] [-3.17727873e-09 -3.17727873e-09 -3.17727873e-09] [ 3.17727873e-09 3.17727873e-09 -3.17727873e-09] [ 3.17727873e-09 -3.17727873e-09 3.17727873e-09] [-3.17727873e-09 3.17727873e-09 3.17727873e-09] [-2.92777580e-09 -2.92777580e-09 -2.92777580e-09] [ 2.92777580e-09 2.92777580e-09 -2.92777580e-09] [ 2.92777580e-09 -2.92777580e-09 2.92777580e-09] [-2.92777580e-09 2.92777580e-09 2.92777580e-09] [ 2.87752420e-10 2.87752420e-10 2.87752420e-10] [-2.87752420e-10 -2.87752420e-10 2.87752420e-10] [-2.87752420e-10 2.87752420e-10 -2.87752420e-10] [ 2.87752420e-10 -2.87752420e-10 -2.87752420e-10] [ 7.46103911e-09 7.09632519e-32 -2.83248322e-42] [-7.46103911e-09 1.06444878e-31 8.87040649e-32] [ 5.32224390e-32 7.46103911e-09 1.76067343e-27] [ 7.09632519e-32 -7.46103911e-09 -1.76070891e-27] [ 7.09632519e-32 1.76085084e-27 7.46103911e-09] [ 1.41926504e-31 -1.76074439e-27 -7.46103911e-09] [ 8.91388566e-09 -3.14409196e-42 -3.38403691e-42] [-8.91388566e-09 1.33056097e-32 3.38403691e-42] [ 2.87678675e-41 8.91388566e-09 2.10364672e-27] [-2.87678675e-41 -8.91388566e-09 -2.10364672e-27] [ 3.39559748e-42 2.10366446e-27 8.91388566e-09] [-3.39559748e-42 -2.10365559e-27 -8.91388566e-09] [-6.11856985e-10 -6.11856985e-10 4.04590547e-09] [ 6.11856985e-10 6.11856985e-10 4.04590547e-09] [ 6.11856985e-10 -6.11856985e-10 -4.04590547e-09] [-6.11856985e-10 6.11856985e-10 -4.04590547e-09] [ 4.04590547e-09 -6.11856985e-10 -6.11856985e-10] [ 4.04590547e-09 6.11856985e-10 6.11856985e-10] [-4.04590547e-09 6.11856985e-10 -6.11856985e-10] [-4.04590547e-09 -6.11856985e-10 6.11856985e-10] [-6.11856985e-10 4.04590547e-09 -6.11856985e-10] [ 6.11856985e-10 4.04590547e-09 6.11856985e-10] [-6.11856985e-10 -4.04590547e-09 6.11856985e-10] [ 6.11856985e-10 -4.04590547e-09 -6.11856985e-10]] stress = [-7.94960375e-11 -7.94960375e-11 -7.94960375e-11 -1.17569774e-29 6.61107119e-34 2.41706459e-52] energy per atom = -3.631560385716153 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0