element(s): ['Cu', 'Zr'] AFLOW prototype label: A10B7_oC68_64_f2g_adef Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3', 'y4', 'z4', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.7444', '0.73436961', '0.73651957', '0.69042391', '0.229515', '0.39415928', '0.10062714', '0.1897724', '0.30366306', '0.35551463', '0.47559269', '0.20499853', '0.14478864', '0.20513907', '0.0081344611'] model name: EAM_Dynamo_MendelevSunZhang_2019_CuZr__MO_609260676108_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr'] representative atom coordinates = [[0. 0.39415928 0.10062714] [0.85551463 0.97559269 0.20499853] [0.64478864 0.70513907 0.00813446] [0. 0. 0. ] [0.69042391 0. 0. ] [0.25 0.229515 0.25 ] [0. 0.1897724 0.30366306]] spacegroup = 64 cell = [[12.7444, 0, 0], [0, 9.3591, 0], [0, 0, 9.3865]] ========================================= Step Time Energy fmax BFGS: 0 13:34:59 -322.295460 0.5886 BFGS: 1 13:35:01 -322.424999 0.5246 BFGS: 2 13:35:02 -322.914443 0.2811 BFGS: 3 13:35:02 -322.982952 0.2644 BFGS: 4 13:35:03 -322.997194 0.2636 BFGS: 5 13:35:03 -323.107893 0.2613 BFGS: 6 13:35:05 -323.178419 0.2571 BFGS: 7 13:35:06 -323.207018 0.2689 BFGS: 8 13:35:06 -323.221053 0.2717 BFGS: 9 13:35:08 -323.269810 0.2765 BFGS: 10 13:35:09 -323.295656 0.2721 BFGS: 11 13:35:09 -323.318438 0.2616 BFGS: 12 13:35:10 -323.329266 0.2513 BFGS: 13 13:35:10 -323.344612 0.2342 BFGS: 14 13:35:11 -323.362643 0.2143 BFGS: 15 13:35:12 -323.380622 0.1962 BFGS: 16 13:35:12 -323.397366 0.1793 BFGS: 17 13:35:13 -323.413594 0.1618 BFGS: 18 13:35:13 -323.430075 0.1670 BFGS: 19 13:35:13 -323.447051 0.1733 BFGS: 20 13:35:13 -323.464254 0.1839 BFGS: 21 13:35:14 -323.481126 0.1945 BFGS: 22 13:35:14 -323.496952 0.2050 BFGS: 23 13:35:14 -323.510959 0.2154 BFGS: 24 13:35:15 -323.522463 0.2256 BFGS: 25 13:35:16 -323.531166 0.2353 BFGS: 26 13:35:16 -323.537313 0.2416 BFGS: 27 13:35:16 -323.544280 0.2440 BFGS: 28 13:35:17 -323.556706 0.2426 BFGS: 29 13:35:17 -323.568338 0.2365 BFGS: 30 13:35:18 -323.577425 0.2291 BFGS: 31 13:35:18 -323.583361 0.2247 BFGS: 32 13:35:18 -323.589568 0.2217 BFGS: 33 13:35:18 -323.596588 0.2185 BFGS: 34 13:35:18 -323.603617 0.2139 BFGS: 35 13:35:18 -323.610738 0.2076 BFGS: 36 13:35:19 -323.617727 0.1994 BFGS: 37 13:35:19 -323.624321 0.1895 BFGS: 38 13:35:20 -323.630349 0.1780 BFGS: 39 13:35:20 -323.635792 0.1653 BFGS: 40 13:35:21 -323.640776 0.1517 BFGS: 41 13:35:22 -323.645506 0.1373 BFGS: 42 13:35:22 -323.650185 0.1225 BFGS: 43 13:35:23 -323.654951 0.1075 BFGS: 44 13:35:24 -323.659868 0.0923 BFGS: 45 13:35:24 -323.664931 0.0770 BFGS: 46 13:35:25 -323.670075 0.0728 BFGS: 47 13:35:25 -323.675179 0.0710 BFGS: 48 13:35:27 -323.680054 0.0648 BFGS: 49 13:35:27 -323.684421 0.0589 BFGS: 50 13:35:28 -323.687694 0.0640 BFGS: 51 13:35:28 -323.689062 0.0578 BFGS: 52 13:35:28 -323.691197 0.0406 BFGS: 53 13:35:28 -323.692039 0.0325 BFGS: 54 13:35:28 -323.692763 0.0243 BFGS: 55 13:35:29 -323.693160 0.0160 BFGS: 56 13:35:29 -323.693348 0.0098 BFGS: 57 13:35:29 -323.693424 0.0078 BFGS: 58 13:35:30 -323.693487 0.0062 BFGS: 59 13:35:30 -323.693536 0.0072 BFGS: 60 13:35:30 -323.693566 0.0066 BFGS: 61 13:35:31 -323.693584 0.0049 BFGS: 62 13:35:31 -323.693600 0.0026 BFGS: 63 13:35:31 -323.693611 0.0016 BFGS: 64 13:35:32 -323.693616 0.0018 BFGS: 65 13:35:32 -323.693617 0.0016 BFGS: 66 13:35:33 -323.693618 0.0013 BFGS: 67 13:35:33 -323.693620 0.0012 BFGS: 68 13:35:34 -323.693621 0.0011 BFGS: 69 13:35:34 -323.693621 0.0010 BFGS: 70 13:35:35 -323.693621 0.0009 BFGS: 71 13:35:35 -323.693621 0.0010 BFGS: 72 13:35:36 -323.693621 0.0011 BFGS: 73 13:35:36 -323.693622 0.0011 BFGS: 74 13:35:37 -323.693622 0.0010 BFGS: 75 13:35:37 -323.693622 0.0010 BFGS: 76 13:35:38 -323.693622 0.0009 BFGS: 77 13:35:38 -323.693622 0.0010 BFGS: 78 13:35:39 -323.693623 0.0009 BFGS: 79 13:35:41 -323.693625 0.0010 BFGS: 80 13:35:42 -323.693626 0.0009 BFGS: 81 13:35:42 -323.693627 0.0005 BFGS: 82 13:35:42 -323.693627 0.0004 BFGS: 83 13:35:42 -323.693627 0.0004 BFGS: 84 13:35:43 -323.693628 0.0003 BFGS: 85 13:35:43 -323.693628 0.0001 BFGS: 86 13:35:43 -323.693628 0.0000 BFGS: 87 13:35:44 -323.693628 0.0000 BFGS: 88 13:35:44 -323.693628 0.0000 BFGS: 89 13:35:44 -323.693628 0.0000 BFGS: 90 13:35:45 -323.693628 0.0000 BFGS: 91 13:35:45 -323.693628 0.0000 BFGS: 92 13:35:46 -323.693628 0.0000 Minimization converged after 92 steps. Maximum force component: 1.267488408172357e-09 eV/Angstrom Maximum stress component: 5.905581792920076e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', 'Cu', 'Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[6.02366607e-33 3.95366587e-01 1.03094362e-01] [8.70034165e-33 1.04633413e-01 6.03094362e-01] [0.00000000e+00 8.95366587e-01 3.96905638e-01] [0.00000000e+00 6.04633413e-01 8.96905638e-01] [5.00000000e-01 8.95366587e-01 1.03094362e-01] [5.00000000e-01 6.04633413e-01 6.03094362e-01] [5.00000000e-01 3.95366587e-01 3.96905638e-01] [5.00000000e-01 1.04633413e-01 8.96905638e-01] [8.57954890e-01 9.87880417e-01 2.06817030e-01] [1.42045110e-01 5.12119583e-01 7.06817030e-01] [1.42045110e-01 4.87880417e-01 2.93182970e-01] [8.57954890e-01 1.21195829e-02 7.93182970e-01] [3.57954890e-01 4.87880417e-01 2.06817030e-01] [6.42045110e-01 1.21195829e-02 7.06817030e-01] [6.42045110e-01 9.87880417e-01 2.93182970e-01] [3.57954890e-01 5.12119583e-01 7.93182970e-01] [1.42045110e-01 1.21195829e-02 7.93182970e-01] [8.57954890e-01 4.87880417e-01 2.93182970e-01] [8.57954890e-01 5.12119583e-01 7.06817030e-01] [1.42045110e-01 9.87880417e-01 2.06817030e-01] [6.42045110e-01 5.12119583e-01 7.93182970e-01] [3.57954890e-01 9.87880417e-01 2.93182970e-01] [3.57954890e-01 1.21195829e-02 7.06817030e-01] [6.42045110e-01 4.87880417e-01 2.06817030e-01] [6.42309866e-01 7.06527028e-01 9.79741067e-03] [3.57690134e-01 7.93472972e-01 5.09797411e-01] [3.57690134e-01 2.06527028e-01 4.90202589e-01] [6.42309866e-01 2.93472972e-01 9.90202589e-01] [1.42309866e-01 2.06527028e-01 9.79741067e-03] [8.57690134e-01 2.93472972e-01 5.09797411e-01] [8.57690134e-01 7.06527028e-01 4.90202589e-01] [1.42309866e-01 7.93472972e-01 9.90202589e-01] [3.57690134e-01 2.93472972e-01 9.90202589e-01] [6.42309866e-01 2.06527028e-01 4.90202589e-01] [6.42309866e-01 7.93472972e-01 5.09797411e-01] [3.57690134e-01 7.06527028e-01 9.79741067e-03] [8.57690134e-01 7.93472972e-01 9.90202589e-01] [1.42309866e-01 7.06527028e-01 4.90202589e-01] [1.42309866e-01 2.93472972e-01 5.09797411e-01] [8.57690134e-01 2.06527028e-01 9.79741067e-03] [0.00000000e+00 9.48999818e-17 1.00000000e+00] [6.40481009e-54 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [5.00000000e-01 9.48999818e-17 5.00000000e-01] [6.84886886e-01 9.48999818e-17 1.00000000e+00] [3.15113114e-01 5.00000000e-01 5.00000000e-01] [1.84886886e-01 5.00000000e-01 1.00000000e+00] [8.15113114e-01 9.48999818e-17 5.00000000e-01] [3.15113114e-01 9.48999818e-17 1.00000000e+00] [6.84886886e-01 5.00000000e-01 5.00000000e-01] [8.15113114e-01 5.00000000e-01 1.00000000e+00] [1.84886886e-01 9.48999818e-17 5.00000000e-01] [2.50000000e-01 2.45884446e-01 2.50000000e-01] [7.50000000e-01 2.54115554e-01 7.50000000e-01] [7.50000000e-01 7.45884446e-01 2.50000000e-01] [2.50000000e-01 7.54115554e-01 7.50000000e-01] [7.50000000e-01 7.54115554e-01 7.50000000e-01] [2.50000000e-01 7.45884446e-01 2.50000000e-01] [2.50000000e-01 2.54115554e-01 7.50000000e-01] [7.50000000e-01 2.45884446e-01 2.50000000e-01] [1.71491615e-33 1.96511248e-01 3.02573553e-01] [0.00000000e+00 3.03488752e-01 8.02573553e-01] [2.05304413e-33 6.96511248e-01 1.97426447e-01] [0.00000000e+00 8.03488752e-01 6.97426447e-01] [5.00000000e-01 6.96511248e-01 3.02573553e-01] [5.00000000e-01 8.03488752e-01 8.02573553e-01] [5.00000000e-01 1.96511248e-01 1.97426447e-01] [5.00000000e-01 3.03488752e-01 6.97426447e-01]] cellpar = Cell([[13.040807761454715, 4.513834955623892e-37, 0.0], [-9.629713748811937e-37, 9.192418476556634, 0.0], [0.0, 0.0, 9.196513143253172]]) forces = [[ 1.32778448e-46 -1.26748841e-09 5.37210287e-11] [-1.32778448e-46 1.26748841e-09 5.37210287e-11] [ 1.32778448e-46 -1.26748841e-09 -5.37210287e-11] [-1.32778448e-46 1.26748841e-09 -5.37210287e-11] [ 1.32778448e-46 -1.26748841e-09 5.37210287e-11] [-1.32778448e-46 1.26748841e-09 5.37210287e-11] [ 1.32778448e-46 -1.26748841e-09 -5.37210287e-11] [-1.32778448e-46 1.26748841e-09 -5.37210287e-11] [-5.59564282e-10 5.59737031e-10 -1.88020668e-10] [ 5.59564282e-10 -5.59737031e-10 -1.88020668e-10] [ 5.59564282e-10 5.59737031e-10 1.88020668e-10] [-5.59564282e-10 -5.59737031e-10 1.88020668e-10] [-5.59564282e-10 5.59737031e-10 -1.88020668e-10] [ 5.59564282e-10 -5.59737031e-10 -1.88020668e-10] [ 5.59564282e-10 5.59737031e-10 1.88020668e-10] [-5.59564282e-10 -5.59737031e-10 1.88020668e-10] [ 5.59564282e-10 -5.59737031e-10 1.88020668e-10] [-5.59564282e-10 5.59737031e-10 1.88020668e-10] [-5.59564282e-10 -5.59737031e-10 -1.88020668e-10] [ 5.59564282e-10 5.59737031e-10 -1.88020668e-10] [ 5.59564282e-10 -5.59737031e-10 1.88020668e-10] [-5.59564282e-10 5.59737031e-10 1.88020668e-10] [-5.59564282e-10 -5.59737031e-10 -1.88020668e-10] [ 5.59564282e-10 5.59737031e-10 -1.88020668e-10] [-2.28550446e-10 1.41021370e-10 8.35725303e-11] [ 2.28550446e-10 -1.41021370e-10 8.35725303e-11] [ 2.28550446e-10 1.41021370e-10 -8.35725303e-11] [-2.28550446e-10 -1.41021370e-10 -8.35725303e-11] [-2.28550446e-10 1.41021370e-10 8.35725303e-11] [ 2.28550446e-10 -1.41021370e-10 8.35725303e-11] [ 2.28550446e-10 1.41021370e-10 -8.35725303e-11] [-2.28550446e-10 -1.41021370e-10 -8.35725303e-11] [ 2.28550446e-10 -1.41021370e-10 -8.35725303e-11] [-2.28550446e-10 1.41021370e-10 -8.35725303e-11] [-2.28550446e-10 -1.41021370e-10 8.35725303e-11] [ 2.28550446e-10 1.41021370e-10 8.35725303e-11] [ 2.28550446e-10 -1.41021370e-10 -8.35725303e-11] [-2.28550446e-10 1.41021370e-10 -8.35725303e-11] [-2.28550446e-10 -1.41021370e-10 8.35725303e-11] [ 2.28550446e-10 1.41021370e-10 8.35725303e-11] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.99640796e-10 1.38328287e-47 -2.83389441e-32] [-3.99640796e-10 -1.38328287e-47 0.00000000e+00] [ 3.99640796e-10 -3.54079080e-33 -2.83389441e-32] [-3.99640796e-10 -1.38328287e-47 -1.59406560e-32] [-3.99640796e-10 -1.38328287e-47 0.00000000e+00] [ 3.99640796e-10 1.38328287e-47 0.00000000e+00] [-3.99640796e-10 3.54079080e-33 2.83389441e-32] [ 3.99640796e-10 1.38328287e-47 -1.41694720e-32] [-4.01850915e-31 -5.95109484e-10 -1.13355776e-31] [-6.23419615e-47 5.95109484e-10 5.66778881e-32] [ 3.21480732e-31 -5.95109484e-10 -1.13355776e-31] [ 1.60740366e-31 5.95109484e-10 1.13355776e-31] [ 6.42961463e-31 5.95109484e-10 1.13355776e-31] [-8.03701829e-32 -5.95109484e-10 0.00000000e+00] [ 1.60740366e-31 5.95109484e-10 8.50168322e-32] [ 6.23419615e-47 -5.95109484e-10 0.00000000e+00] [-1.60740366e-31 9.88044346e-11 -2.38402664e-10] [ 1.03504690e-47 -9.88044346e-11 -2.38402664e-10] [-1.03504690e-47 9.88044346e-11 2.38402664e-10] [ 1.03504690e-47 -9.88044346e-11 2.38402664e-10] [-1.20555274e-31 9.88044346e-11 -2.38402664e-10] [ 4.01850915e-32 -9.88044346e-11 -2.38402664e-10] [-4.01850915e-32 9.88044346e-11 2.38402664e-10] [ 1.22438951e-31 -9.88044346e-11 2.38402664e-10]] stress = [-5.90558179e-11 -3.96254129e-11 -2.90810164e-11 0.00000000e+00 0.00000000e+00 -4.12395139e-48] energy per atom = -4.760200408812398 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0