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 16:44:34 -190.067166 1.466259 BFGS: 1 16:44:35 -190.397598 1.437457 BFGS: 2 16:44:36 -190.973173 1.380754 BFGS: 3 16:44:37 -191.405273 1.343329 BFGS: 4 16:44:37 -191.783318 1.321222 BFGS: 5 16:44:38 -192.148565 1.301811 BFGS: 6 16:44:39 -192.500904 1.277703 BFGS: 7 16:44:39 -192.826096 1.246542 BFGS: 8 16:44:40 -193.113009 1.210850 BFGS: 9 16:44:41 -193.364511 1.175395 BFGS: 10 16:44:42 -193.599431 1.149125 BFGS: 11 16:44:44 -193.830840 1.128361 BFGS: 12 16:44:45 -194.062673 1.109951 BFGS: 13 16:44:46 -194.296099 1.092295 BFGS: 14 16:44:46 -194.531162 1.074362 BFGS: 15 16:44:47 -194.767415 1.055324 BFGS: 16 16:44:47 -195.004088 1.034468 BFGS: 17 16:44:48 -195.240174 1.011281 BFGS: 18 16:44:49 -195.474291 1.000331 BFGS: 19 16:44:49 -195.704535 0.993538 BFGS: 20 16:44:49 -195.929293 0.965651 BFGS: 21 16:44:50 -196.147337 0.920366 BFGS: 22 16:44:51 -196.357323 0.860654 BFGS: 23 16:44:51 -196.557809 0.788529 BFGS: 24 16:44:51 -196.747332 0.732288 BFGS: 25 16:44:52 -196.924566 0.682397 BFGS: 26 16:44:52 -197.088498 0.705189 BFGS: 27 16:44:52 -197.238307 0.719851 BFGS: 28 16:44:53 -197.373332 0.724589 BFGS: 29 16:44:53 -197.493398 0.717961 BFGS: 30 16:44:54 -197.599154 0.698659 BFGS: 31 16:44:54 -197.692139 0.665485 BFGS: 32 16:44:55 -197.774944 0.617382 BFGS: 33 16:44:55 -197.851370 0.553929 BFGS: 34 16:44:56 -197.925259 0.476351 BFGS: 35 16:44:56 -198.000864 0.425576 BFGS: 36 16:44:57 -198.083250 0.435673 BFGS: 37 16:44:57 -198.179327 0.389046 BFGS: 38 16:44:58 -198.259142 0.270183 BFGS: 39 16:44:58 -198.301389 0.213352 BFGS: 40 16:44:59 -198.350554 0.179929 BFGS: 41 16:45:00 -198.367525 0.152223 BFGS: 42 16:45:01 -198.397246 0.109983 BFGS: 43 16:45:02 -198.405647 0.077822 BFGS: 44 16:45:02 -198.407817 0.089001 BFGS: 45 16:45:03 -198.408902 0.086371 BFGS: 46 16:45:05 -198.410674 0.070526 BFGS: 47 16:45:06 -198.412122 0.062847 BFGS: 48 16:45:08 -198.413172 0.049198 BFGS: 49 16:45:09 -198.413983 0.035014 BFGS: 50 16:45:09 -198.414780 0.024121 BFGS: 51 16:45:10 -198.415332 0.023184 BFGS: 52 16:45:12 -198.415598 0.016930 BFGS: 53 16:45:14 -198.415722 0.011101 BFGS: 54 16:45:14 -198.415802 0.011972 BFGS: 55 16:45:15 -198.415850 0.011701 BFGS: 56 16:45:16 -198.415874 0.010133 BFGS: 57 16:45:16 -198.415889 0.007566 BFGS: 58 16:45:17 -198.415904 0.003832 BFGS: 59 16:45:18 -198.415913 0.002121 BFGS: 60 16:45:19 -198.415916 0.001774 BFGS: 61 16:45:19 -198.415917 0.001407 BFGS: 62 16:45:20 -198.415917 0.000892 BFGS: 63 16:45:22 -198.415918 0.000340 BFGS: 64 16:45:23 -198.415918 0.000313 BFGS: 65 16:45:24 -198.415918 0.000239 BFGS: 66 16:45:25 -198.415918 0.000136 BFGS: 67 16:45:26 -198.415918 0.000051 BFGS: 68 16:45:27 -198.415918 0.000030 BFGS: 69 16:45:27 -198.415918 0.000021 BFGS: 70 16:45:28 -198.415918 0.000010 BFGS: 71 16:45:28 -198.415918 0.000006 BFGS: 72 16:45:29 -198.415918 0.000004 BFGS: 73 16:45:29 -198.415918 0.000003 BFGS: 74 16:45:30 -198.415918 0.000003 BFGS: 75 16:45:30 -198.415918 0.000002 BFGS: 76 16:45:31 -198.415918 0.000001 BFGS: 77 16:45:31 -198.415918 0.000000 BFGS: 78 16:45:32 -198.415918 0.000000 Minimization converged after 78 steps. Maximum force component: 7.874747629440147e-09 eV/Angstrom Maximum stress component: 4.431272138671448e-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 8.18945668e-37 0.00000000e+00] [6.47997596e-01 2.53002664e-36 1.88977924e-36] [0.00000000e+00 3.52002404e-01 1.83704372e-34] [4.61925168e-36 6.47997596e-01 0.00000000e+00] [4.55753320e-37 5.51113117e-34 3.52002404e-01] [0.00000000e+00 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([[8.387083740690581, 5.161773110254032e-32, 9.212925008310197e-34], [-1.1771204748750663e-31, 8.387083740690581, 1.2044509079557671e-17], [-1.2229931799393287e-32, 1.2044509079557705e-17, 8.387083740690581]]) forces = [[-4.37286464e-09 -4.37286464e-09 -4.37286464e-09] [ 4.37286464e-09 4.37286464e-09 -4.37286464e-09] [ 4.37286464e-09 -4.37286464e-09 4.37286464e-09] [-4.37286464e-09 4.37286464e-09 4.37286464e-09] [ 2.29898441e-09 2.29898441e-09 5.36870609e-09] [-2.29898441e-09 -2.29898441e-09 5.36870609e-09] [-2.29898441e-09 2.29898441e-09 -5.36870609e-09] [ 2.29898441e-09 -2.29898441e-09 -5.36870609e-09] [ 5.36870609e-09 2.29898441e-09 2.29898441e-09] [ 5.36870609e-09 -2.29898441e-09 -2.29898441e-09] [-5.36870609e-09 -2.29898441e-09 2.29898441e-09] [-5.36870609e-09 2.29898441e-09 -2.29898441e-09] [ 2.29898441e-09 5.36870609e-09 2.29898441e-09] [-2.29898441e-09 5.36870609e-09 -2.29898441e-09] [ 2.29898441e-09 -5.36870609e-09 -2.29898441e-09] [-2.29898441e-09 -5.36870609e-09 2.29898441e-09] [ 1.19309289e-09 1.19309289e-09 1.19309289e-09] [-1.19309289e-09 -1.19309289e-09 1.19309289e-09] [-1.19309289e-09 1.19309289e-09 -1.19309289e-09] [ 1.19309289e-09 -1.19309289e-09 -1.19309289e-09] [-4.07523931e-09 -4.07523931e-09 -4.07523931e-09] [ 4.07523931e-09 4.07523931e-09 -4.07523931e-09] [ 4.07523931e-09 -4.07523931e-09 4.07523931e-09] [-4.07523931e-09 4.07523931e-09 4.07523931e-09] [ 4.69629588e-09 4.69629588e-09 4.69629588e-09] [-4.69629588e-09 -4.69629588e-09 4.69629588e-09] [-4.69629588e-09 4.69629588e-09 -4.69629588e-09] [ 4.69629588e-09 -4.69629588e-09 -4.69629588e-09] [ 7.87474763e-09 1.37838385e-31 1.72297981e-32] [-7.87474763e-09 6.89191924e-32 -8.65014030e-43] [ 3.44595961e-32 7.87474763e-09 1.13088921e-26] [ 1.10521451e-40 -7.87474763e-09 -1.13086854e-26] [ 1.37838385e-31 1.13087543e-26 7.87474763e-09] [ 1.14828502e-41 -1.13087543e-26 -7.87474763e-09] [ 1.94157905e-09 1.19493154e-41 2.75676770e-31] [-1.94157905e-09 2.75676770e-31 -2.13275431e-43] [-2.72499062e-41 1.94157905e-09 2.78825957e-27] [ 2.72499062e-41 -1.94157905e-09 -2.78798389e-27] [ 2.75676770e-31 2.78853524e-27 1.94157905e-09] [ 2.75676770e-31 -2.78825957e-27 -1.94157905e-09] [-1.26440361e-09 -1.26440361e-09 2.25458204e-09] [ 1.26440361e-09 1.26440361e-09 2.25458204e-09] [ 1.26440361e-09 -1.26440361e-09 -2.25458204e-09] [-1.26440361e-09 1.26440361e-09 -2.25458204e-09] [ 2.25458204e-09 -1.26440361e-09 -1.26440361e-09] [ 2.25458204e-09 1.26440361e-09 1.26440361e-09] [-2.25458204e-09 1.26440361e-09 -1.26440361e-09] [-2.25458204e-09 -1.26440361e-09 1.26440361e-09] [-1.26440361e-09 2.25458204e-09 -1.26440361e-09] [ 1.26440361e-09 2.25458204e-09 1.26440361e-09] [-1.26440361e-09 -2.25458204e-09 1.26440361e-09] [ 1.26440361e-09 -2.25458204e-09 -1.26440361e-09]] stress = [-4.43127214e-11 -4.43127214e-11 -4.43127214e-11 -3.90359341e-27 3.45551052e-59 8.00243696e-59] energy per atom = -3.8156722336183697 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0