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: MEAM_LAMMPS_KimLee_2008_CuZr__MO_407917731909_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 13:31:11 -326.894643 0.346495 BFGS: 1 13:31:11 -326.945043 0.313496 BFGS: 2 13:31:11 -327.257806 0.297385 BFGS: 3 13:31:11 -327.313842 0.397037 BFGS: 4 13:31:12 -327.377212 0.429997 BFGS: 5 13:31:12 -327.539557 0.350316 BFGS: 6 13:31:12 -327.768249 0.468531 BFGS: 7 13:31:12 -327.683955 0.665971 BFGS: 8 13:31:12 -327.841525 0.541314 BFGS: 9 13:31:13 -327.868699 0.558337 BFGS: 10 13:31:13 -327.950819 0.642163 BFGS: 11 13:31:13 -327.989776 0.662549 BFGS: 12 13:31:13 -328.088716 0.659483 BFGS: 13 13:31:13 -328.169712 0.626038 BFGS: 14 13:31:14 -328.248489 0.555250 BFGS: 15 13:31:14 -328.325539 0.498218 BFGS: 16 13:31:14 -328.394476 0.458115 BFGS: 17 13:31:14 -328.451704 0.421402 BFGS: 18 13:31:15 -328.511889 0.392458 BFGS: 19 13:31:15 -328.580673 0.367158 BFGS: 20 13:31:15 -328.636541 0.349296 BFGS: 21 13:31:15 -328.672167 0.337580 BFGS: 22 13:31:16 -328.692182 0.327698 BFGS: 23 13:31:16 -328.707449 0.316225 BFGS: 24 13:31:16 -328.726452 0.300857 BFGS: 25 13:31:17 -328.747199 0.286753 BFGS: 26 13:31:17 -328.769319 0.274334 BFGS: 27 13:31:17 -328.790558 0.263274 BFGS: 28 13:31:17 -328.809737 0.252891 BFGS: 29 13:31:18 -328.827333 0.242620 BFGS: 30 13:31:18 -328.844208 0.232204 BFGS: 31 13:31:18 -328.860906 0.221573 BFGS: 32 13:31:18 -328.877652 0.210726 BFGS: 33 13:31:19 -328.894493 0.199679 BFGS: 34 13:31:19 -328.911382 0.195263 BFGS: 35 13:31:19 -328.928233 0.192223 BFGS: 36 13:31:19 -328.944938 0.187246 BFGS: 37 13:31:20 -328.961382 0.180596 BFGS: 38 13:31:20 -328.977446 0.172495 BFGS: 39 13:31:20 -328.993014 0.163134 BFGS: 40 13:31:20 -329.007973 0.152676 BFGS: 41 13:31:21 -329.022202 0.140697 BFGS: 42 13:31:21 -329.035563 0.128431 BFGS: 43 13:31:21 -329.048051 0.115984 BFGS: 44 13:31:21 -329.059603 0.103067 BFGS: 45 13:31:22 -329.070149 0.090106 BFGS: 46 13:31:22 -329.079623 0.081626 BFGS: 47 13:31:22 -329.087966 0.073011 BFGS: 48 13:31:23 -329.095116 0.069101 BFGS: 49 13:31:23 -329.101029 0.067918 BFGS: 50 13:31:23 -329.105695 0.066658 BFGS: 51 13:31:23 -329.109146 0.065240 BFGS: 52 13:31:24 -329.111583 0.063425 BFGS: 53 13:31:24 -329.113129 0.062186 BFGS: 54 13:31:24 -329.116918 0.058939 BFGS: 55 13:31:24 -329.119782 0.056178 BFGS: 56 13:31:25 -329.121624 0.054152 BFGS: 57 13:31:25 -329.122703 0.052753 BFGS: 58 13:31:25 -329.123837 0.050688 BFGS: 59 13:31:25 -329.124807 0.047946 BFGS: 60 13:31:26 -329.125295 0.045712 BFGS: 61 13:31:26 -329.125457 0.044655 BFGS: 62 13:31:26 -329.125574 0.043807 BFGS: 63 13:31:26 -329.125781 0.042072 BFGS: 64 13:31:26 -329.126087 0.039027 BFGS: 65 13:31:27 -329.126445 0.034817 BFGS: 66 13:31:27 -329.126778 0.030463 BFGS: 67 13:31:27 -329.127097 0.026103 BFGS: 68 13:31:28 -329.127425 0.021291 BFGS: 69 13:31:28 -329.127712 0.017208 BFGS: 70 13:31:28 -329.127901 0.013414 BFGS: 71 13:31:28 -329.128027 0.013180 BFGS: 72 13:31:29 -329.128146 0.014410 BFGS: 73 13:31:29 -329.128252 0.014627 BFGS: 74 13:31:29 -329.128310 0.013905 BFGS: 75 13:31:29 -329.128333 0.013183 BFGS: 76 13:31:30 -329.128349 0.012695 BFGS: 77 13:31:30 -329.128374 0.012209 BFGS: 78 13:31:30 -329.128404 0.011915 BFGS: 79 13:31:30 -329.128431 0.011909 BFGS: 80 13:31:31 -329.128453 0.011969 BFGS: 81 13:31:31 -329.128479 0.011804 BFGS: 82 13:31:31 -329.128521 0.010991 BFGS: 83 13:31:31 -329.128581 0.009381 BFGS: 84 13:31:32 -329.128641 0.009879 BFGS: 85 13:31:32 -329.128684 0.007913 BFGS: 86 13:31:32 -329.128716 0.004991 BFGS: 87 13:31:32 -329.128751 0.004815 BFGS: 88 13:31:33 -329.128784 0.003423 BFGS: 89 13:31:33 -329.128805 0.003706 BFGS: 90 13:31:33 -329.128815 0.002882 BFGS: 91 13:31:33 -329.128821 0.001963 BFGS: 92 13:31:34 -329.128825 0.000792 BFGS: 93 13:31:34 -329.128827 0.000417 BFGS: 94 13:31:34 -329.128827 0.000123 BFGS: 95 13:31:34 -329.128827 0.000043 BFGS: 96 13:31:35 -329.128827 0.000028 BFGS: 97 13:31:35 -329.128827 0.000008 BFGS: 98 13:31:35 -329.128827 0.000001 BFGS: 99 13:31:36 -329.128827 0.000000 BFGS: 100 13:31:36 -329.128827 0.000000 BFGS: 101 13:31:36 -329.128827 0.000000 Minimization converged after 101 steps. Maximum force component: 6.958889582631133e-09 eV/Angstrom Maximum stress component: 7.849376787350441e-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 = [[0.00000000e+00 4.01837895e-01 8.94121853e-02] [4.37707760e-35 9.81621048e-02 5.89412185e-01] [0.00000000e+00 9.01837895e-01 4.10587815e-01] [0.00000000e+00 5.98162105e-01 9.10587815e-01] [5.00000000e-01 9.01837895e-01 8.94121853e-02] [5.00000000e-01 5.98162105e-01 5.89412185e-01] [5.00000000e-01 4.01837895e-01 4.10587815e-01] [5.00000000e-01 9.81621048e-02 9.10587815e-01] [8.63434803e-01 9.61779200e-01 2.19329152e-01] [1.36565197e-01 5.38220800e-01 7.19329152e-01] [1.36565197e-01 4.61779200e-01 2.80670848e-01] [8.63434803e-01 3.82207999e-02 7.80670848e-01] [3.63434803e-01 4.61779200e-01 2.19329152e-01] [6.36565197e-01 3.82207999e-02 7.19329152e-01] [6.36565197e-01 9.61779200e-01 2.80670848e-01] [3.63434803e-01 5.38220800e-01 7.80670848e-01] [1.36565197e-01 3.82207999e-02 7.80670848e-01] [8.63434803e-01 4.61779200e-01 2.80670848e-01] [8.63434803e-01 5.38220800e-01 7.19329152e-01] [1.36565197e-01 9.61779200e-01 2.19329152e-01] [6.36565197e-01 5.38220800e-01 7.80670848e-01] [3.63434803e-01 9.61779200e-01 2.80670848e-01] [3.63434803e-01 3.82207999e-02 7.19329152e-01] [6.36565197e-01 4.61779200e-01 2.19329152e-01] [6.37663312e-01 7.19284393e-01 7.06653299e-03] [3.62336688e-01 7.80715607e-01 5.07066533e-01] [3.62336688e-01 2.19284393e-01 4.92933467e-01] [6.37663312e-01 2.80715607e-01 9.92933467e-01] [1.37663312e-01 2.19284393e-01 7.06653299e-03] [8.62336688e-01 2.80715607e-01 5.07066533e-01] [8.62336688e-01 7.19284393e-01 4.92933467e-01] [1.37663312e-01 7.80715607e-01 9.92933467e-01] [3.62336688e-01 2.80715607e-01 9.92933467e-01] [6.37663312e-01 2.19284393e-01 4.92933467e-01] [6.37663312e-01 7.80715607e-01 5.07066533e-01] [3.62336688e-01 7.19284393e-01 7.06653299e-03] [8.62336688e-01 7.80715607e-01 9.92933467e-01] [1.37663312e-01 7.19284393e-01 4.92933467e-01] [1.37663312e-01 2.80715607e-01 5.07066533e-01] [8.62336688e-01 2.19284393e-01 7.06653299e-03] [0.00000000e+00 9.48999818e-17 1.00000000e+00] [1.35215955e-52 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [5.00000000e-01 9.48999818e-17 5.00000000e-01] [7.08202470e-01 9.48999818e-17 1.00000000e+00] [2.91797530e-01 5.00000000e-01 5.00000000e-01] [2.08202470e-01 5.00000000e-01 1.00000000e+00] [7.91797530e-01 9.48999818e-17 5.00000000e-01] [2.91797530e-01 9.48999818e-17 1.00000000e+00] [7.08202470e-01 5.00000000e-01 5.00000000e-01] [7.91797530e-01 5.00000000e-01 1.00000000e+00] [2.08202470e-01 9.48999818e-17 5.00000000e-01] [2.50000000e-01 2.21380189e-01 2.50000000e-01] [7.50000000e-01 2.78619811e-01 7.50000000e-01] [7.50000000e-01 7.21380189e-01 2.50000000e-01] [2.50000000e-01 7.78619811e-01 7.50000000e-01] [7.50000000e-01 7.78619811e-01 7.50000000e-01] [2.50000000e-01 7.21380189e-01 2.50000000e-01] [2.50000000e-01 2.78619811e-01 7.50000000e-01] [7.50000000e-01 2.21380189e-01 2.50000000e-01] [0.00000000e+00 1.86914680e-01 2.93768327e-01] [3.96530920e-37 3.13085320e-01 7.93768327e-01] [3.08810757e-38 6.86914680e-01 2.06231673e-01] [0.00000000e+00 8.13085320e-01 7.06231673e-01] [5.00000000e-01 6.86914680e-01 2.93768327e-01] [5.00000000e-01 8.13085320e-01 7.93768327e-01] [5.00000000e-01 1.86914680e-01 2.06231673e-01] [5.00000000e-01 3.13085320e-01 7.06231673e-01]] cellpar = Cell([[12.354148194629547, -2.8647917275839285e-36, 0.0], [4.212181882471768e-36, 9.496112591864048, 0.0], [0.0, 0.0, 9.422345529060781]]) forces = [[-2.00312899e-46 -4.51593472e-10 9.00129805e-10] [ 2.00312899e-46 4.51593472e-10 9.00129805e-10] [-2.00312899e-46 -4.51593472e-10 -9.00129805e-10] [ 2.00312899e-46 4.51593472e-10 -9.00129805e-10] [-2.00312899e-46 -4.51593472e-10 9.00129805e-10] [ 2.00312899e-46 4.51593472e-10 9.00129805e-10] [-2.00312899e-46 -4.51593472e-10 -9.00129805e-10] [ 2.00312899e-46 4.51593472e-10 -9.00129805e-10] [ 2.30771777e-09 2.64000160e-09 -2.65042997e-09] [-2.30771777e-09 -2.64000160e-09 -2.65042997e-09] [-2.30771777e-09 2.64000160e-09 2.65042997e-09] [ 2.30771777e-09 -2.64000160e-09 2.65042997e-09] [ 2.30771777e-09 2.64000160e-09 -2.65042997e-09] [-2.30771777e-09 -2.64000160e-09 -2.65042997e-09] [-2.30771777e-09 2.64000160e-09 2.65042997e-09] [ 2.30771777e-09 -2.64000160e-09 2.65042997e-09] [-2.30771777e-09 -2.64000160e-09 2.65042997e-09] [ 2.30771777e-09 2.64000160e-09 2.65042997e-09] [ 2.30771777e-09 -2.64000160e-09 -2.65042997e-09] [-2.30771777e-09 2.64000160e-09 -2.65042997e-09] [-2.30771777e-09 -2.64000160e-09 2.65042997e-09] [ 2.30771777e-09 2.64000160e-09 2.65042997e-09] [ 2.30771777e-09 -2.64000160e-09 -2.65042997e-09] [-2.30771777e-09 2.64000160e-09 -2.65042997e-09] [-2.97923402e-09 2.86581429e-09 -4.31254005e-09] [ 2.97923402e-09 -2.86581429e-09 -4.31254005e-09] [ 2.97923402e-09 2.86581429e-09 4.31254005e-09] [-2.97923402e-09 -2.86581429e-09 4.31254005e-09] [-2.97923402e-09 2.86581429e-09 -4.31254005e-09] [ 2.97923402e-09 -2.86581429e-09 -4.31254005e-09] [ 2.97923402e-09 2.86581429e-09 4.31254005e-09] [-2.97923402e-09 -2.86581429e-09 4.31254005e-09] [ 2.97923402e-09 -2.86581429e-09 4.31254005e-09] [-2.97923402e-09 2.86581429e-09 4.31254005e-09] [-2.97923402e-09 -2.86581429e-09 -4.31254005e-09] [ 2.97923402e-09 2.86581429e-09 -4.31254005e-09] [ 2.97923402e-09 -2.86581429e-09 4.31254005e-09] [-2.97923402e-09 2.86581429e-09 4.31254005e-09] [-2.97923402e-09 -2.86581429e-09 -4.31254005e-09] [ 2.97923402e-09 2.86581429e-09 -4.31254005e-09] [ 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] [ 6.95888958e-09 -1.61369032e-45 0.00000000e+00] [-6.95888958e-09 -2.34097249e-31 -4.64557501e-31] [ 6.95888958e-09 2.34097249e-31 2.32278751e-31] [-6.95888958e-09 1.61369032e-45 -4.64557501e-31] [-6.95888958e-09 1.61369032e-45 2.32278751e-31] [ 6.95888958e-09 2.34097249e-31 0.00000000e+00] [-6.95888958e-09 -4.68194498e-31 2.32278751e-31] [ 6.95888958e-09 -1.61369032e-45 0.00000000e+00] [ 3.04553267e-31 1.27144417e-09 -1.16139375e-31] [-6.09106533e-31 -1.27144417e-09 0.00000000e+00] [-3.80691583e-32 1.27144417e-09 -1.16139375e-31] [-4.18760741e-31 -1.27144417e-09 -2.32278751e-31] [-6.09106533e-31 -1.27144417e-09 2.32278751e-31] [ 1.52276633e-31 1.27144417e-09 2.32278751e-31] [ 1.66552568e-31 -1.27144417e-09 2.32278751e-31] [ 3.04553267e-31 1.27144417e-09 0.00000000e+00] [-1.52276633e-31 3.30730040e-09 -3.77495103e-10] [-1.46701618e-45 -3.30730040e-09 -3.77495103e-10] [ 1.46701618e-45 3.30730040e-09 3.77495103e-10] [ 1.52276633e-31 -3.30730040e-09 3.77495103e-10] [ 1.46701618e-45 3.30730040e-09 -3.77495103e-10] [-1.46701618e-45 -3.30730040e-09 -3.77495103e-10] [ 1.46701618e-45 3.30730040e-09 3.77495103e-10] [ 3.04553267e-31 -3.30730040e-09 3.77495103e-10]] stress = [-7.84937679e-11 1.29929037e-11 1.41698140e-12 0.00000000e+00 0.00000000e+00 -2.10131806e-34] energy per atom = -4.840129810244955 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0