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: Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_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 18:13:37 -190.067166 1.4663 BFGS: 1 18:13:37 -190.397598 1.4375 BFGS: 2 18:13:38 -190.973173 1.3808 BFGS: 3 18:13:38 -191.405273 1.3433 BFGS: 4 18:13:38 -191.783318 1.3212 BFGS: 5 18:13:38 -192.148565 1.3018 BFGS: 6 18:13:38 -192.500904 1.2777 BFGS: 7 18:13:38 -192.826096 1.2465 BFGS: 8 18:13:39 -193.113009 1.2108 BFGS: 9 18:13:39 -193.364511 1.1754 BFGS: 10 18:13:40 -193.599431 1.1491 BFGS: 11 18:13:40 -193.830840 1.1284 BFGS: 12 18:13:41 -194.062673 1.1100 BFGS: 13 18:13:42 -194.296099 1.0923 BFGS: 14 18:13:42 -194.531162 1.0744 BFGS: 15 18:13:42 -194.767415 1.0553 BFGS: 16 18:13:43 -195.004088 1.0345 BFGS: 17 18:13:43 -195.240174 1.0113 BFGS: 18 18:13:43 -195.474291 1.0003 BFGS: 19 18:13:43 -195.704535 0.9935 BFGS: 20 18:13:44 -195.929293 0.9657 BFGS: 21 18:13:44 -196.147337 0.9204 BFGS: 22 18:13:44 -196.357323 0.8607 BFGS: 23 18:13:45 -196.557809 0.7885 BFGS: 24 18:13:45 -196.747332 0.7323 BFGS: 25 18:13:45 -196.924566 0.6824 BFGS: 26 18:13:45 -197.088498 0.7052 BFGS: 27 18:13:45 -197.238307 0.7199 BFGS: 28 18:13:46 -197.373332 0.7246 BFGS: 29 18:13:46 -197.493398 0.7180 BFGS: 30 18:13:46 -197.599154 0.6987 BFGS: 31 18:13:46 -197.692139 0.6655 BFGS: 32 18:13:47 -197.774944 0.6174 BFGS: 33 18:13:47 -197.851370 0.5539 BFGS: 34 18:13:47 -197.925259 0.4764 BFGS: 35 18:13:47 -198.000864 0.4256 BFGS: 36 18:13:47 -198.083250 0.4357 BFGS: 37 18:13:47 -198.179327 0.3890 BFGS: 38 18:13:47 -198.259142 0.2702 BFGS: 39 18:13:47 -198.301389 0.2134 BFGS: 40 18:13:48 -198.350554 0.1799 BFGS: 41 18:13:48 -198.367525 0.1522 BFGS: 42 18:13:48 -198.397246 0.1100 BFGS: 43 18:13:48 -198.405647 0.0778 BFGS: 44 18:13:48 -198.407817 0.0890 BFGS: 45 18:13:48 -198.408902 0.0864 BFGS: 46 18:13:48 -198.410674 0.0705 BFGS: 47 18:13:48 -198.412122 0.0628 BFGS: 48 18:13:48 -198.413172 0.0492 BFGS: 49 18:13:48 -198.413983 0.0350 BFGS: 50 18:13:49 -198.414780 0.0241 BFGS: 51 18:13:49 -198.415332 0.0232 BFGS: 52 18:13:49 -198.415598 0.0169 BFGS: 53 18:13:49 -198.415722 0.0111 BFGS: 54 18:13:49 -198.415802 0.0120 BFGS: 55 18:13:49 -198.415850 0.0117 BFGS: 56 18:13:49 -198.415874 0.0101 BFGS: 57 18:13:49 -198.415889 0.0076 BFGS: 58 18:13:49 -198.415904 0.0038 BFGS: 59 18:13:49 -198.415913 0.0021 BFGS: 60 18:13:50 -198.415916 0.0018 BFGS: 61 18:13:50 -198.415917 0.0014 BFGS: 62 18:13:51 -198.415917 0.0009 BFGS: 63 18:13:51 -198.415918 0.0003 BFGS: 64 18:13:52 -198.415918 0.0003 BFGS: 65 18:13:52 -198.415918 0.0002 BFGS: 66 18:13:52 -198.415918 0.0001 BFGS: 67 18:13:52 -198.415918 0.0001 BFGS: 68 18:13:53 -198.415918 0.0000 BFGS: 69 18:13:53 -198.415918 0.0000 BFGS: 70 18:13:54 -198.415918 0.0000 BFGS: 71 18:13:54 -198.415918 0.0000 BFGS: 72 18:13:54 -198.415918 0.0000 BFGS: 73 18:13:55 -198.415918 0.0000 BFGS: 74 18:13:55 -198.415918 0.0000 BFGS: 75 18:13:56 -198.415918 0.0000 BFGS: 76 18:13:56 -198.415918 0.0000 BFGS: 77 18:13:57 -198.415918 0.0000 BFGS: 78 18:13:57 -198.415918 0.0000 Minimization converged after 78 steps. Maximum force component: 7.874749768932432e-09 eV/Angstrom Maximum stress component: 4.4311889074982855e-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 = [[1.37779719e-01 1.37779719e-01 1.37779719e-01] [8.62220281e-01 8.62220281e-01 1.37779719e-01] [8.62220281e-01 1.37779719e-01 8.62220281e-01] [1.37779719e-01 8.62220281e-01 8.62220281e-01] [8.21807412e-01 8.21807412e-01 5.16938799e-01] [1.78192588e-01 1.78192588e-01 5.16938799e-01] [1.78192588e-01 8.21807412e-01 4.83061201e-01] [8.21807412e-01 1.78192588e-01 4.83061201e-01] [5.16938799e-01 8.21807412e-01 8.21807412e-01] [5.16938799e-01 1.78192588e-01 1.78192588e-01] [4.83061201e-01 1.78192588e-01 8.21807412e-01] [4.83061201e-01 8.21807412e-01 1.78192588e-01] [8.21807412e-01 5.16938799e-01 8.21807412e-01] [1.78192588e-01 5.16938799e-01 1.78192588e-01] [8.21807412e-01 4.83061201e-01 1.78192588e-01] [1.78192588e-01 4.83061201e-01 8.21807412e-01] [8.37163518e-01 8.37163518e-01 8.37163518e-01] [1.62836482e-01 1.62836482e-01 8.37163518e-01] [1.62836482e-01 8.37163518e-01 1.62836482e-01] [8.37163518e-01 1.62836482e-01 1.62836482e-01] [3.23188887e-01 3.23188887e-01 3.23188887e-01] [6.76811113e-01 6.76811113e-01 3.23188887e-01] [6.76811113e-01 3.23188887e-01 6.76811113e-01] [3.23188887e-01 6.76811113e-01 6.76811113e-01] [6.41617587e-01 6.41617587e-01 6.41617587e-01] [3.58382413e-01 3.58382413e-01 6.41617587e-01] [3.58382413e-01 6.41617587e-01 3.58382413e-01] [6.41617587e-01 3.58382413e-01 3.58382413e-01] [3.52002404e-01 0.00000000e+00 5.98074095e-36] [6.47997596e-01 4.47556966e-36 0.00000000e+00] [6.01150065e-36 3.52002404e-01 0.00000000e+00] [0.00000000e+00 6.47997596e-01 1.37778279e-34] [0.00000000e+00 3.44445698e-35 3.52002404e-01] [3.05471335e-36 0.00000000e+00 6.47997596e-01] [8.42305902e-01 5.00000000e-01 5.00000000e-01] [1.57694098e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.42305902e-01 5.00000000e-01] [5.00000000e-01 1.57694098e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.42305902e-01] [5.00000000e-01 5.00000000e-01 1.57694098e-01] [3.23886389e-01 3.23886389e-01 1.52193037e-02] [6.76113611e-01 6.76113611e-01 1.52193037e-02] [6.76113611e-01 3.23886389e-01 9.84780696e-01] [3.23886389e-01 6.76113611e-01 9.84780696e-01] [1.52193037e-02 3.23886389e-01 3.23886389e-01] [1.52193037e-02 6.76113611e-01 6.76113611e-01] [9.84780696e-01 6.76113611e-01 3.23886389e-01] [9.84780696e-01 3.23886389e-01 6.76113611e-01] [3.23886389e-01 1.52193037e-02 3.23886389e-01] [6.76113611e-01 1.52193037e-02 6.76113611e-01] [3.23886389e-01 9.84780696e-01 6.76113611e-01] [6.76113611e-01 9.84780696e-01 3.23886389e-01]] cellpar = Cell([[8.387083740690583, 2.2794551671140534e-33, -4.314222469604949e-34], [-8.685759713188793e-33, 8.387083740690583, 1.588961921938867e-18], [4.381547682827665e-34, 1.5889619219388695e-18, 8.387083740690583]]) forces = [[-4.37288518e-09 -4.37288518e-09 -4.37288518e-09] [ 4.37288518e-09 4.37288518e-09 -4.37288518e-09] [ 4.37288518e-09 -4.37288518e-09 4.37288518e-09] [-4.37288518e-09 4.37288518e-09 4.37288518e-09] [ 2.29900977e-09 2.29900977e-09 5.36871608e-09] [-2.29900977e-09 -2.29900977e-09 5.36871608e-09] [-2.29900977e-09 2.29900977e-09 -5.36871608e-09] [ 2.29900977e-09 -2.29900977e-09 -5.36871608e-09] [ 5.36871608e-09 2.29900977e-09 2.29900977e-09] [ 5.36871608e-09 -2.29900977e-09 -2.29900977e-09] [-5.36871608e-09 -2.29900977e-09 2.29900977e-09] [-5.36871608e-09 2.29900977e-09 -2.29900977e-09] [ 2.29900977e-09 5.36871608e-09 2.29900977e-09] [-2.29900977e-09 5.36871608e-09 -2.29900977e-09] [ 2.29900977e-09 -5.36871608e-09 -2.29900977e-09] [-2.29900977e-09 -5.36871608e-09 2.29900977e-09] [ 1.19309806e-09 1.19309806e-09 1.19309806e-09] [-1.19309806e-09 -1.19309806e-09 1.19309806e-09] [-1.19309806e-09 1.19309806e-09 -1.19309806e-09] [ 1.19309806e-09 -1.19309806e-09 -1.19309806e-09] [-4.07523751e-09 -4.07523751e-09 -4.07523751e-09] [ 4.07523751e-09 4.07523751e-09 -4.07523751e-09] [ 4.07523751e-09 -4.07523751e-09 4.07523751e-09] [-4.07523751e-09 4.07523751e-09 4.07523751e-09] [ 4.69629776e-09 4.69629776e-09 4.69629776e-09] [-4.69629776e-09 -4.69629776e-09 4.69629776e-09] [-4.69629776e-09 4.69629776e-09 -4.69629776e-09] [ 4.69629776e-09 -4.69629776e-09 -4.69629776e-09] [ 7.87474977e-09 -6.89191924e-32 2.06757577e-31] [-7.87474977e-09 -1.37838385e-31 4.05068332e-43] [-1.37838385e-31 7.87474977e-09 1.49176065e-27] [ 1.37838385e-31 -7.87474977e-09 -1.49210524e-27] [ 2.06757577e-31 1.49169173e-27 7.87474977e-09] [-4.11389616e-43 -1.49176065e-27 -7.87474977e-09] [ 1.94157858e-09 3.44595962e-32 -3.44595962e-32] [-1.94157858e-09 2.15372476e-32 1.72297981e-32] [-2.01072095e-42 1.94157858e-09 3.67851676e-28] [ 2.01072095e-42 -1.94157858e-09 -3.67821524e-28] [ 3.44595962e-32 3.67812909e-28 1.94157858e-09] [ 1.72297981e-32 -3.67804294e-28 -1.94157858e-09] [-1.26440614e-09 -1.26440614e-09 2.25457169e-09] [ 1.26440614e-09 1.26440614e-09 2.25457169e-09] [ 1.26440614e-09 -1.26440614e-09 -2.25457169e-09] [-1.26440614e-09 1.26440614e-09 -2.25457169e-09] [ 2.25457169e-09 -1.26440614e-09 -1.26440614e-09] [ 2.25457169e-09 1.26440614e-09 1.26440614e-09] [-2.25457169e-09 1.26440614e-09 -1.26440614e-09] [-2.25457169e-09 -1.26440614e-09 1.26440614e-09] [-1.26440614e-09 2.25457169e-09 -1.26440614e-09] [ 1.26440614e-09 2.25457169e-09 1.26440614e-09] [-1.26440614e-09 -2.25457169e-09 1.26440614e-09] [ 1.26440614e-09 -2.25457169e-09 -1.26440614e-09]] stress = [-4.43118891e-11 -4.43118891e-11 -4.43118891e-11 -3.51689710e-29 1.10656062e-60 -1.91979095e-60] energy per atom = -3.81567223361836 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0