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_001 ==== 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 14:44:31 -326.894643 0.3465 BFGS: 1 14:44:31 -326.945043 0.3135 BFGS: 2 14:44:31 -327.257806 0.2974 BFGS: 3 14:44:31 -327.313842 0.3970 BFGS: 4 14:44:31 -327.377212 0.4300 BFGS: 5 14:44:31 -327.539557 0.3503 BFGS: 6 14:44:32 -327.768249 0.4685 BFGS: 7 14:44:32 -327.683955 0.6660 BFGS: 8 14:44:32 -327.841525 0.5413 BFGS: 9 14:44:32 -327.868699 0.5583 BFGS: 10 14:44:32 -327.950819 0.6422 BFGS: 11 14:44:32 -327.989776 0.6625 BFGS: 12 14:44:32 -328.088716 0.6595 BFGS: 13 14:44:32 -328.169712 0.6260 BFGS: 14 14:44:32 -328.248489 0.5552 BFGS: 15 14:44:32 -328.325539 0.4982 BFGS: 16 14:44:32 -328.394476 0.4581 BFGS: 17 14:44:32 -328.451704 0.4214 BFGS: 18 14:44:32 -328.511889 0.3925 BFGS: 19 14:44:32 -328.580673 0.3672 BFGS: 20 14:44:32 -328.636541 0.3493 BFGS: 21 14:44:32 -328.672167 0.3376 BFGS: 22 14:44:32 -328.692182 0.3277 BFGS: 23 14:44:32 -328.707449 0.3162 BFGS: 24 14:44:32 -328.726452 0.3009 BFGS: 25 14:44:32 -328.747199 0.2868 BFGS: 26 14:44:32 -328.769319 0.2743 BFGS: 27 14:44:32 -328.790558 0.2633 BFGS: 28 14:44:32 -328.809737 0.2529 BFGS: 29 14:44:32 -328.827333 0.2426 BFGS: 30 14:44:32 -328.844208 0.2322 BFGS: 31 14:44:32 -328.860906 0.2216 BFGS: 32 14:44:32 -328.877652 0.2107 BFGS: 33 14:44:32 -328.894493 0.1997 BFGS: 34 14:44:32 -328.911382 0.1953 BFGS: 35 14:44:32 -328.928233 0.1922 BFGS: 36 14:44:32 -328.944938 0.1872 BFGS: 37 14:44:32 -328.961382 0.1806 BFGS: 38 14:44:32 -328.977446 0.1725 BFGS: 39 14:44:32 -328.993014 0.1631 BFGS: 40 14:44:32 -329.007973 0.1527 BFGS: 41 14:44:32 -329.022202 0.1407 BFGS: 42 14:44:32 -329.035563 0.1284 BFGS: 43 14:44:32 -329.048051 0.1160 BFGS: 44 14:44:32 -329.059603 0.1031 BFGS: 45 14:44:32 -329.070149 0.0901 BFGS: 46 14:44:32 -329.079623 0.0816 BFGS: 47 14:44:32 -329.087966 0.0730 BFGS: 48 14:44:33 -329.095116 0.0691 BFGS: 49 14:44:33 -329.101029 0.0679 BFGS: 50 14:44:33 -329.105695 0.0667 BFGS: 51 14:44:33 -329.109146 0.0652 BFGS: 52 14:44:33 -329.111583 0.0634 BFGS: 53 14:44:33 -329.113129 0.0622 BFGS: 54 14:44:33 -329.116918 0.0589 BFGS: 55 14:44:33 -329.119782 0.0562 BFGS: 56 14:44:33 -329.121624 0.0542 BFGS: 57 14:44:33 -329.122703 0.0528 BFGS: 58 14:44:33 -329.123837 0.0507 BFGS: 59 14:44:33 -329.124807 0.0479 BFGS: 60 14:44:33 -329.125295 0.0457 BFGS: 61 14:44:33 -329.125457 0.0447 BFGS: 62 14:44:33 -329.125574 0.0438 BFGS: 63 14:44:33 -329.125781 0.0421 BFGS: 64 14:44:33 -329.126087 0.0390 BFGS: 65 14:44:33 -329.126445 0.0348 BFGS: 66 14:44:33 -329.126778 0.0305 BFGS: 67 14:44:33 -329.127097 0.0261 BFGS: 68 14:44:33 -329.127425 0.0213 BFGS: 69 14:44:33 -329.127712 0.0172 BFGS: 70 14:44:33 -329.127901 0.0134 BFGS: 71 14:44:33 -329.128027 0.0132 BFGS: 72 14:44:33 -329.128146 0.0144 BFGS: 73 14:44:33 -329.128252 0.0146 BFGS: 74 14:44:33 -329.128310 0.0139 BFGS: 75 14:44:33 -329.128333 0.0132 BFGS: 76 14:44:33 -329.128349 0.0127 BFGS: 77 14:44:33 -329.128374 0.0122 BFGS: 78 14:44:33 -329.128404 0.0119 BFGS: 79 14:44:33 -329.128431 0.0119 BFGS: 80 14:44:33 -329.128453 0.0120 BFGS: 81 14:44:33 -329.128479 0.0118 BFGS: 82 14:44:33 -329.128521 0.0110 BFGS: 83 14:44:33 -329.128581 0.0094 BFGS: 84 14:44:33 -329.128641 0.0099 BFGS: 85 14:44:33 -329.128684 0.0079 BFGS: 86 14:44:33 -329.128716 0.0050 BFGS: 87 14:44:33 -329.128751 0.0048 BFGS: 88 14:44:33 -329.128784 0.0034 BFGS: 89 14:44:33 -329.128805 0.0037 BFGS: 90 14:44:33 -329.128815 0.0029 BFGS: 91 14:44:33 -329.128821 0.0020 BFGS: 92 14:44:33 -329.128825 0.0008 BFGS: 93 14:44:33 -329.128827 0.0004 BFGS: 94 14:44:33 -329.128827 0.0001 BFGS: 95 14:44:33 -329.128827 0.0000 BFGS: 96 14:44:33 -329.128827 0.0000 BFGS: 97 14:44:33 -329.128827 0.0000 BFGS: 98 14:44:33 -329.128827 0.0000 BFGS: 99 14:44:33 -329.128827 0.0000 BFGS: 100 14:44:33 -329.128827 0.0000 BFGS: 101 14:44:33 -329.128827 0.0000 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