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 16:43:04 -190.067166 1.466259 BFGS: 1 16:43:05 -190.397598 1.437457 BFGS: 2 16:43:05 -190.973173 1.380754 BFGS: 3 16:43:06 -191.405273 1.343329 BFGS: 4 16:43:07 -191.783318 1.321222 BFGS: 5 16:43:07 -192.148565 1.301811 BFGS: 6 16:43:08 -192.500904 1.277703 BFGS: 7 16:43:08 -192.826096 1.246542 BFGS: 8 16:43:09 -193.113009 1.210850 BFGS: 9 16:43:10 -193.364511 1.175395 BFGS: 10 16:43:10 -193.599431 1.149125 BFGS: 11 16:43:11 -193.830840 1.128361 BFGS: 12 16:43:12 -194.062673 1.109951 BFGS: 13 16:43:12 -194.296099 1.092295 BFGS: 14 16:43:13 -194.531162 1.074362 BFGS: 15 16:43:14 -194.767415 1.055324 BFGS: 16 16:43:14 -195.004088 1.034468 BFGS: 17 16:43:15 -195.240174 1.011281 BFGS: 18 16:43:15 -195.474291 1.000331 BFGS: 19 16:43:16 -195.704535 0.993538 BFGS: 20 16:43:17 -195.929293 0.965651 BFGS: 21 16:43:17 -196.147337 0.920366 BFGS: 22 16:43:18 -196.357323 0.860654 BFGS: 23 16:43:19 -196.557809 0.788529 BFGS: 24 16:43:19 -196.747332 0.732288 BFGS: 25 16:43:20 -196.924566 0.682397 BFGS: 26 16:43:20 -197.088498 0.705189 BFGS: 27 16:43:21 -197.238307 0.719851 BFGS: 28 16:43:22 -197.373332 0.724589 BFGS: 29 16:43:22 -197.493398 0.717961 BFGS: 30 16:43:23 -197.599154 0.698659 BFGS: 31 16:43:23 -197.692139 0.665485 BFGS: 32 16:43:24 -197.774944 0.617382 BFGS: 33 16:43:25 -197.851370 0.553929 BFGS: 34 16:43:25 -197.925259 0.476351 BFGS: 35 16:43:26 -198.000864 0.425576 BFGS: 36 16:43:27 -198.083250 0.435673 BFGS: 37 16:43:27 -198.179327 0.389046 BFGS: 38 16:43:28 -198.259142 0.270183 BFGS: 39 16:43:29 -198.301389 0.213352 BFGS: 40 16:43:30 -198.350554 0.179929 BFGS: 41 16:43:30 -198.367525 0.152223 BFGS: 42 16:43:31 -198.397246 0.109983 BFGS: 43 16:43:31 -198.405647 0.077822 BFGS: 44 16:43:32 -198.407817 0.089001 BFGS: 45 16:43:33 -198.408902 0.086371 BFGS: 46 16:43:33 -198.410674 0.070526 BFGS: 47 16:43:34 -198.412122 0.062847 BFGS: 48 16:43:35 -198.413172 0.049198 BFGS: 49 16:43:35 -198.413983 0.035014 BFGS: 50 16:43:36 -198.414780 0.024121 BFGS: 51 16:43:37 -198.415332 0.023184 BFGS: 52 16:43:37 -198.415598 0.016930 BFGS: 53 16:43:38 -198.415722 0.011101 BFGS: 54 16:43:39 -198.415802 0.011972 BFGS: 55 16:43:40 -198.415850 0.011701 BFGS: 56 16:43:40 -198.415874 0.010133 BFGS: 57 16:43:41 -198.415889 0.007566 BFGS: 58 16:43:41 -198.415904 0.003832 BFGS: 59 16:43:42 -198.415913 0.002121 BFGS: 60 16:43:43 -198.415916 0.001774 BFGS: 61 16:43:43 -198.415917 0.001407 BFGS: 62 16:43:44 -198.415917 0.000892 BFGS: 63 16:43:45 -198.415918 0.000340 BFGS: 64 16:43:45 -198.415918 0.000313 BFGS: 65 16:43:46 -198.415918 0.000239 BFGS: 66 16:43:47 -198.415918 0.000136 BFGS: 67 16:43:47 -198.415918 0.000051 BFGS: 68 16:43:48 -198.415918 0.000030 BFGS: 69 16:43:48 -198.415918 0.000021 BFGS: 70 16:43:49 -198.415918 0.000010 BFGS: 71 16:43:50 -198.415918 0.000006 BFGS: 72 16:43:51 -198.415918 0.000004 BFGS: 73 16:43:52 -198.415918 0.000003 BFGS: 74 16:43:53 -198.415918 0.000003 BFGS: 75 16:43:54 -198.415918 0.000002 BFGS: 76 16:43:54 -198.415918 0.000001 BFGS: 77 16:43:55 -198.415918 0.000000 BFGS: 78 16:43:56 -198.415918 0.000000 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