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_MendelevSordeletKramer_2007_CuZr__MO_120596890176_005 ==== 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 14:44:19 -317.511090 0.7168 BFGS: 1 14:44:19 -317.627774 0.6524 BFGS: 2 14:44:19 -318.036066 0.3871 BFGS: 3 14:44:19 -318.201196 0.3796 BFGS: 4 14:44:19 -318.239637 0.3759 BFGS: 5 14:44:19 -318.378665 0.3610 BFGS: 6 14:44:19 -318.468447 0.3475 BFGS: 7 14:44:19 -318.496364 0.3408 BFGS: 8 14:44:19 -318.506593 0.3382 BFGS: 9 14:44:19 -318.520218 0.3335 BFGS: 10 14:44:19 -318.533952 0.3261 BFGS: 11 14:44:19 -318.548782 0.3139 BFGS: 12 14:44:19 -318.560514 0.3005 BFGS: 13 14:44:19 -318.572731 0.2846 BFGS: 14 14:44:19 -318.585207 0.2679 BFGS: 15 14:44:19 -318.597617 0.2509 BFGS: 16 14:44:19 -318.609269 0.2340 BFGS: 17 14:44:19 -318.619680 0.2174 BFGS: 18 14:44:19 -318.628850 0.2015 BFGS: 19 14:44:19 -318.637235 0.1863 BFGS: 20 14:44:19 -318.645433 0.1719 BFGS: 21 14:44:19 -318.653846 0.1638 BFGS: 22 14:44:19 -318.662600 0.1751 BFGS: 23 14:44:19 -318.671654 0.1853 BFGS: 24 14:44:19 -318.680838 0.1942 BFGS: 25 14:44:19 -318.689939 0.2019 BFGS: 26 14:44:19 -318.698742 0.2083 BFGS: 27 14:44:19 -318.707098 0.2132 BFGS: 28 14:44:19 -318.714938 0.2165 BFGS: 29 14:44:19 -318.722343 0.2181 BFGS: 30 14:44:20 -318.729525 0.2179 BFGS: 31 14:44:20 -318.736781 0.2158 BFGS: 32 14:44:20 -318.744396 0.2119 BFGS: 33 14:44:20 -318.752541 0.2065 BFGS: 34 14:44:20 -318.761264 0.1996 BFGS: 35 14:44:20 -318.770513 0.1915 BFGS: 36 14:44:20 -318.780158 0.1825 BFGS: 37 14:44:21 -318.790025 0.1773 BFGS: 38 14:44:21 -318.799928 0.1738 BFGS: 39 14:44:21 -318.809699 0.1700 BFGS: 40 14:44:21 -318.819187 0.1659 BFGS: 41 14:44:21 -318.828319 0.1613 BFGS: 42 14:44:21 -318.837065 0.1563 BFGS: 43 14:44:21 -318.845450 0.1507 BFGS: 44 14:44:21 -318.853535 0.1445 BFGS: 45 14:44:21 -318.861398 0.1376 BFGS: 46 14:44:21 -318.869116 0.1297 BFGS: 47 14:44:21 -318.876742 0.1207 BFGS: 48 14:44:22 -318.884298 0.1100 BFGS: 49 14:44:22 -318.891750 0.0971 BFGS: 50 14:44:22 -318.898935 0.0798 BFGS: 51 14:44:22 -318.903446 0.0657 BFGS: 52 14:44:22 -318.906243 0.0590 BFGS: 53 14:44:22 -318.908128 0.0563 BFGS: 54 14:44:22 -318.909064 0.0549 BFGS: 55 14:44:22 -318.910058 0.0507 BFGS: 56 14:44:22 -318.910917 0.0429 BFGS: 57 14:44:22 -318.911484 0.0345 BFGS: 58 14:44:22 -318.911807 0.0290 BFGS: 59 14:44:22 -318.912123 0.0246 BFGS: 60 14:44:22 -318.912509 0.0204 BFGS: 61 14:44:22 -318.912875 0.0172 BFGS: 62 14:44:22 -318.913137 0.0152 BFGS: 63 14:44:22 -318.913310 0.0138 BFGS: 64 14:44:22 -318.913446 0.0120 BFGS: 65 14:44:22 -318.913548 0.0123 BFGS: 66 14:44:22 -318.913613 0.0138 BFGS: 67 14:44:22 -318.913646 0.0138 BFGS: 68 14:44:22 -318.913667 0.0130 BFGS: 69 14:44:22 -318.913683 0.0120 BFGS: 70 14:44:23 -318.913700 0.0109 BFGS: 71 14:44:23 -318.913723 0.0100 BFGS: 72 14:44:23 -318.913754 0.0097 BFGS: 73 14:44:23 -318.913791 0.0095 BFGS: 74 14:44:23 -318.913835 0.0099 BFGS: 75 14:44:23 -318.913891 0.0100 BFGS: 76 14:44:23 -318.913965 0.0092 BFGS: 77 14:44:23 -318.914037 0.0070 BFGS: 78 14:44:23 -318.914081 0.0056 BFGS: 79 14:44:23 -318.914102 0.0056 BFGS: 80 14:44:23 -318.914117 0.0047 BFGS: 81 14:44:23 -318.914133 0.0034 BFGS: 82 14:44:23 -318.914145 0.0027 BFGS: 83 14:44:23 -318.914151 0.0023 BFGS: 84 14:44:23 -318.914154 0.0020 BFGS: 85 14:44:23 -318.914156 0.0014 BFGS: 86 14:44:23 -318.914158 0.0005 BFGS: 87 14:44:23 -318.914159 0.0003 BFGS: 88 14:44:24 -318.914159 0.0002 BFGS: 89 14:44:24 -318.914159 0.0002 BFGS: 90 14:44:24 -318.914159 0.0001 BFGS: 91 14:44:24 -318.914159 0.0001 BFGS: 92 14:44:24 -318.914159 0.0000 BFGS: 93 14:44:24 -318.914159 0.0000 BFGS: 94 14:44:24 -318.914159 0.0000 BFGS: 95 14:44:24 -318.914159 0.0000 BFGS: 96 14:44:24 -318.914159 0.0000 BFGS: 97 14:44:24 -318.914159 0.0000 BFGS: 98 14:44:24 -318.914159 0.0000 Minimization converged after 98 steps. Maximum force component: 2.1165719445539922e-09 eV/Angstrom Maximum stress component: 1.2058022933948837e-10 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 = [[1.83046511e-36 4.00393595e-01 9.91985646e-02] [9.31316035e-36 9.96064046e-02 5.99198565e-01] [0.00000000e+00 9.00393595e-01 4.00801435e-01] [0.00000000e+00 5.99606405e-01 9.00801435e-01] [5.00000000e-01 9.00393595e-01 9.91985646e-02] [5.00000000e-01 5.99606405e-01 5.99198565e-01] [5.00000000e-01 4.00393595e-01 4.00801435e-01] [5.00000000e-01 9.96064046e-02 9.00801435e-01] [8.59637580e-01 9.88171281e-01 2.08214038e-01] [1.40362420e-01 5.11828719e-01 7.08214038e-01] [1.40362420e-01 4.88171281e-01 2.91785962e-01] [8.59637580e-01 1.18287186e-02 7.91785962e-01] [3.59637580e-01 4.88171281e-01 2.08214038e-01] [6.40362420e-01 1.18287186e-02 7.08214038e-01] [6.40362420e-01 9.88171281e-01 2.91785962e-01] [3.59637580e-01 5.11828719e-01 7.91785962e-01] [1.40362420e-01 1.18287186e-02 7.91785962e-01] [8.59637580e-01 4.88171281e-01 2.91785962e-01] [8.59637580e-01 5.11828719e-01 7.08214038e-01] [1.40362420e-01 9.88171281e-01 2.08214038e-01] [6.40362420e-01 5.11828719e-01 7.91785962e-01] [3.59637580e-01 9.88171281e-01 2.91785962e-01] [3.59637580e-01 1.18287186e-02 7.08214038e-01] [6.40362420e-01 4.88171281e-01 2.08214038e-01] [6.40357603e-01 7.08339604e-01 1.03119878e-02] [3.59642397e-01 7.91660396e-01 5.10311988e-01] [3.59642397e-01 2.08339604e-01 4.89688012e-01] [6.40357603e-01 2.91660396e-01 9.89688012e-01] [1.40357603e-01 2.08339604e-01 1.03119878e-02] [8.59642397e-01 2.91660396e-01 5.10311988e-01] [8.59642397e-01 7.08339604e-01 4.89688012e-01] [1.40357603e-01 7.91660396e-01 9.89688012e-01] [3.59642397e-01 2.91660396e-01 9.89688012e-01] [6.40357603e-01 2.08339604e-01 4.89688012e-01] [6.40357603e-01 7.91660396e-01 5.10311988e-01] [3.59642397e-01 7.08339604e-01 1.03119878e-02] [8.59642397e-01 7.91660396e-01 9.89688012e-01] [1.40357603e-01 7.08339604e-01 4.89688012e-01] [1.40357603e-01 2.91660396e-01 5.10311988e-01] [8.59642397e-01 2.08339604e-01 1.03119878e-02] [2.81607391e-69 9.48999818e-17 1.00000000e+00] [2.53649388e-53 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [5.00000000e-01 9.48999818e-17 5.00000000e-01] [6.94051647e-01 9.48999818e-17 1.00000000e+00] [3.05948353e-01 5.00000000e-01 5.00000000e-01] [1.94051647e-01 5.00000000e-01 1.00000000e+00] [8.05948353e-01 9.48999818e-17 5.00000000e-01] [3.05948353e-01 9.48999818e-17 1.00000000e+00] [6.94051647e-01 5.00000000e-01 5.00000000e-01] [8.05948353e-01 5.00000000e-01 1.00000000e+00] [1.94051647e-01 9.48999818e-17 5.00000000e-01] [2.50000000e-01 2.45632135e-01 2.50000000e-01] [7.50000000e-01 2.54367865e-01 7.50000000e-01] [7.50000000e-01 7.45632135e-01 2.50000000e-01] [2.50000000e-01 7.54367865e-01 7.50000000e-01] [7.50000000e-01 7.54367865e-01 7.50000000e-01] [2.50000000e-01 7.45632135e-01 2.50000000e-01] [2.50000000e-01 2.54367865e-01 7.50000000e-01] [7.50000000e-01 2.45632135e-01 2.50000000e-01] [0.00000000e+00 1.99731408e-01 2.99017409e-01] [1.95747360e-37 3.00268592e-01 7.99017409e-01] [0.00000000e+00 6.99731408e-01 2.00982591e-01] [2.37830976e-37 8.00268592e-01 7.00982591e-01] [5.00000000e-01 6.99731408e-01 2.99017409e-01] [5.00000000e-01 8.00268592e-01 7.99017409e-01] [5.00000000e-01 1.99731408e-01 2.00982591e-01] [5.00000000e-01 3.00268592e-01 7.00982591e-01]] cellpar = Cell([[13.171551130785295, 6.286470303558072e-37, 0.0], [-5.146522324207629e-37, 9.303177528479662, 0.0], [0.0, 0.0, 9.301117047015564]]) forces = [[ 1.38848716e-47 -2.50991675e-10 1.26659531e-10] [-1.38848716e-47 2.50991675e-10 1.26659531e-10] [ 1.38848716e-47 -2.50991675e-10 -1.26659531e-10] [-1.38848716e-47 2.50991675e-10 -1.26659531e-10] [ 1.38848716e-47 -2.50991675e-10 1.26659531e-10] [ 6.08819634e-32 2.50991675e-10 1.26659531e-10] [-2.02939878e-32 -2.50991675e-10 -1.26659531e-10] [-1.38848716e-47 2.50991675e-10 -1.26659531e-10] [ 3.25030200e-10 2.48533604e-10 2.02368439e-09] [-3.25030200e-10 -2.48533604e-10 2.02368439e-09] [-3.25030200e-10 2.48533604e-10 -2.02368439e-09] [ 3.25030200e-10 -2.48533604e-10 -2.02368439e-09] [ 3.25030200e-10 2.48533604e-10 2.02368439e-09] [-3.25030200e-10 -2.48533604e-10 2.02368439e-09] [-3.25030200e-10 2.48533604e-10 -2.02368439e-09] [ 3.25030200e-10 -2.48533604e-10 -2.02368439e-09] [-3.25030200e-10 -2.48533604e-10 -2.02368439e-09] [ 3.25030200e-10 2.48533604e-10 -2.02368439e-09] [ 3.25030200e-10 -2.48533604e-10 2.02368439e-09] [-3.25030200e-10 2.48533604e-10 2.02368439e-09] [-3.25030200e-10 -2.48533604e-10 -2.02368439e-09] [ 3.25030200e-10 2.48533604e-10 -2.02368439e-09] [ 3.25030200e-10 -2.48533604e-10 2.02368439e-09] [-3.25030200e-10 2.48533604e-10 2.02368439e-09] [-1.52927207e-10 -1.25989429e-10 1.16198741e-09] [ 1.52927207e-10 1.25989429e-10 1.16198741e-09] [ 1.52927207e-10 -1.25989429e-10 -1.16198741e-09] [-1.52927207e-10 1.25989429e-10 -1.16198741e-09] [-1.52927207e-10 -1.25989429e-10 1.16198741e-09] [ 1.52927207e-10 1.25989429e-10 1.16198741e-09] [ 1.52927207e-10 -1.25989429e-10 -1.16198741e-09] [-1.52927207e-10 1.25989429e-10 -1.16198741e-09] [ 1.52927207e-10 1.25989429e-10 -1.16198741e-09] [-1.52927207e-10 -1.25989429e-10 -1.16198741e-09] [-1.52927207e-10 1.25989429e-10 1.16198741e-09] [ 1.52927207e-10 -1.25989429e-10 1.16198741e-09] [ 1.52927207e-10 1.25989429e-10 -1.16198741e-09] [-1.52927207e-10 -1.25989429e-10 -1.16198741e-09] [-1.52927207e-10 1.25989429e-10 1.16198741e-09] [ 1.52927207e-10 -1.25989429e-10 1.16198741e-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] [-1.49019413e-09 -5.73352582e-32 0.00000000e+00] [ 1.49019413e-09 -2.32924486e-32 5.73225595e-32] [-1.49019413e-09 -2.86676291e-32 0.00000000e+00] [ 1.49019413e-09 -5.73352582e-32 0.00000000e+00] [ 1.49019413e-09 7.11234468e-47 0.00000000e+00] [-1.49019413e-09 -5.01683509e-32 0.00000000e+00] [ 1.49019413e-09 7.11234468e-47 0.00000000e+00] [-1.49019413e-09 2.86676291e-32 0.00000000e+00] [ 1.29881522e-30 1.54606879e-09 -4.58580476e-31] [-3.57174185e-30 -1.54606879e-09 2.29290238e-31] [-1.29881522e-30 1.54606879e-09 -4.58580476e-31] [ 8.55286006e-47 -1.54606879e-09 2.29290238e-31] [-2.43527853e-31 -1.54606879e-09 6.87870714e-31] [ 1.29881522e-30 1.54606879e-09 0.00000000e+00] [ 8.55286006e-47 -1.54606879e-09 2.29290238e-31] [-7.20436567e-31 1.54606879e-09 0.00000000e+00] [ 1.17088863e-46 -2.11657194e-09 -9.44333687e-10] [-1.17088863e-46 2.11657194e-09 -9.44333687e-10] [ 1.17088863e-46 -2.11657194e-09 9.44333687e-10] [-1.17088863e-46 2.11657194e-09 9.44333687e-10] [ 1.17088863e-46 -2.11657194e-09 -9.44333687e-10] [-1.17088863e-46 2.11657194e-09 -9.44333687e-10] [ 1.17088863e-46 -2.11657194e-09 9.44333687e-10] [-1.17088863e-46 2.11657194e-09 9.44333687e-10]] stress = [-1.20580229e-10 3.32234019e-11 -1.51775955e-11 0.00000000e+00 0.00000000e+00 -7.58739032e-48] energy per atom = -4.689914100756017 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0