element(s): ['Cu', 'Zr'] AFLOW prototype label: AB_mC16_8_2ab_2ab Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4296', '1.2839835', '0.86047344', '73.7038', '0.12959904', '0.45200171', '0.6562937', '0.45622602', '0.0036132714', '0.0012528882', '0.50350774', '0.010389116', '0.71081887', '0.75012486', '0.17861355', '0.35028925', '0.75733369', '0.62617009'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr'] representative atom coordinates = [[0.87040096 0. 0.54799829] [0.3437063 0. 0.54377398] [0.28918113 0.75012486 0.82138645] [0.99638673 0. 0.99874711] [0.49649226 0. 0.98961088] [0.64971075 0.75733369 0.37382991]] spacegroup = 8 cell = [[6.4296, 0, 0], [0, 8.2555, 0], [1.55243638301, 0, 5.3102257510116]] ========================================= Step Time Energy fmax BFGS: 0 12:22:34 -89.578051 1.063165 BFGS: 1 12:22:34 -89.637140 1.043436 BFGS: 2 12:22:34 -89.793800 0.966254 BFGS: 3 12:22:34 -89.904758 0.875457 BFGS: 4 12:22:34 -89.979930 0.777101 BFGS: 5 12:22:34 -90.031149 0.677609 BFGS: 6 12:22:34 -90.070868 0.582900 BFGS: 7 12:22:34 -90.108411 0.496273 BFGS: 8 12:22:34 -90.147634 0.424941 BFGS: 9 12:22:34 -90.188850 0.417179 BFGS: 10 12:22:34 -90.230713 0.387602 BFGS: 11 12:22:34 -90.270780 0.348106 BFGS: 12 12:22:34 -90.305840 0.335064 BFGS: 13 12:22:34 -90.332169 0.393324 BFGS: 14 12:22:34 -90.345542 0.431597 BFGS: 15 12:22:34 -90.351831 0.422740 BFGS: 16 12:22:34 -90.372733 0.367934 BFGS: 17 12:22:34 -90.390081 0.318806 BFGS: 18 12:22:34 -90.407478 0.280159 BFGS: 19 12:22:34 -90.425275 0.250481 BFGS: 20 12:22:35 -90.442913 0.247696 BFGS: 21 12:22:35 -90.459596 0.247128 BFGS: 22 12:22:35 -90.474590 0.233739 BFGS: 23 12:22:35 -90.487395 0.207531 BFGS: 24 12:22:35 -90.497818 0.219554 BFGS: 25 12:22:35 -90.506179 0.225779 BFGS: 26 12:22:35 -90.513325 0.203591 BFGS: 27 12:22:35 -90.520012 0.152000 BFGS: 28 12:22:35 -90.527281 0.100824 BFGS: 29 12:22:35 -90.530490 0.121696 BFGS: 30 12:22:35 -90.532777 0.115236 BFGS: 31 12:22:35 -90.534726 0.079224 BFGS: 32 12:22:35 -90.536242 0.075665 BFGS: 33 12:22:35 -90.537148 0.075246 BFGS: 34 12:22:35 -90.537798 0.071963 BFGS: 35 12:22:35 -90.538514 0.071754 BFGS: 36 12:22:35 -90.539441 0.076221 BFGS: 37 12:22:35 -90.540605 0.073227 BFGS: 38 12:22:35 -90.541967 0.061825 BFGS: 39 12:22:35 -90.543499 0.074123 BFGS: 40 12:22:35 -90.545353 0.087589 BFGS: 41 12:22:35 -90.547825 0.086199 BFGS: 42 12:22:35 -90.550876 0.078584 BFGS: 43 12:22:35 -90.553522 0.072441 BFGS: 44 12:22:35 -90.555369 0.078911 BFGS: 45 12:22:35 -90.556553 0.076989 BFGS: 46 12:22:35 -90.557778 0.073091 BFGS: 47 12:22:35 -90.558865 0.074428 BFGS: 48 12:22:35 -90.559708 0.069154 BFGS: 49 12:22:35 -90.560226 0.063154 BFGS: 50 12:22:35 -90.560694 0.068911 BFGS: 51 12:22:35 -90.561434 0.074022 BFGS: 52 12:22:35 -90.562720 0.073840 BFGS: 53 12:22:35 -90.564657 0.091030 BFGS: 54 12:22:35 -90.566841 0.114833 BFGS: 55 12:22:35 -90.569324 0.114567 BFGS: 56 12:22:35 -90.572151 0.087011 BFGS: 57 12:22:35 -90.575243 0.100454 BFGS: 58 12:22:35 -90.578232 0.125209 BFGS: 59 12:22:36 -90.581006 0.139791 BFGS: 60 12:22:36 -90.583586 0.145882 BFGS: 61 12:22:36 -90.586003 0.147871 BFGS: 62 12:22:36 -90.588327 0.149404 BFGS: 63 12:22:36 -90.591106 0.154883 BFGS: 64 12:22:36 -90.595007 0.146253 BFGS: 65 12:22:36 -90.598958 0.132659 BFGS: 66 12:22:36 -90.603469 0.126493 BFGS: 67 12:22:36 -90.609509 0.126424 BFGS: 68 12:22:36 -90.616921 0.128452 BFGS: 69 12:22:36 -90.625666 0.131466 BFGS: 70 12:22:36 -90.635725 0.135058 BFGS: 71 12:22:36 -90.647101 0.139120 BFGS: 72 12:22:36 -90.659815 0.143621 BFGS: 73 12:22:36 -90.673904 0.148519 BFGS: 74 12:22:36 -90.689443 0.153710 BFGS: 75 12:22:36 -90.706535 0.158997 BFGS: 76 12:22:36 -90.725312 0.164106 BFGS: 77 12:22:36 -90.745918 0.168685 BFGS: 78 12:22:36 -90.768482 0.172354 BFGS: 79 12:22:36 -90.793112 0.174733 BFGS: 80 12:22:36 -90.819861 0.181712 BFGS: 81 12:22:36 -90.848703 0.192789 BFGS: 82 12:22:36 -90.879526 0.203194 BFGS: 83 12:22:36 -90.912134 0.212653 BFGS: 84 12:22:36 -90.946253 0.220969 BFGS: 85 12:22:36 -90.981557 0.228034 BFGS: 86 12:22:36 -91.017685 0.233814 BFGS: 87 12:22:36 -91.054273 0.238364 BFGS: 88 12:22:36 -91.090786 0.244206 BFGS: 89 12:22:36 -91.126871 0.257093 BFGS: 90 12:22:36 -91.162168 0.270518 BFGS: 91 12:22:36 -91.196293 0.283853 BFGS: 92 12:22:36 -91.228849 0.296294 BFGS: 93 12:22:36 -91.259351 0.306910 BFGS: 94 12:22:36 -91.287278 0.314749 BFGS: 95 12:22:36 -91.312298 0.318994 BFGS: 96 12:22:36 -91.334275 0.318976 BFGS: 97 12:22:37 -91.353414 0.314159 BFGS: 98 12:22:37 -91.370475 0.304132 BFGS: 99 12:22:37 -91.386914 0.308668 BFGS: 100 12:22:37 -91.404773 0.323264 BFGS: 101 12:22:37 -91.425997 0.327545 BFGS: 102 12:22:37 -91.451615 0.318742 BFGS: 103 12:22:37 -91.481487 0.294911 BFGS: 104 12:22:37 -91.513337 0.256108 BFGS: 105 12:22:37 -91.542889 0.218423 BFGS: 106 12:22:37 -91.569260 0.211683 BFGS: 107 12:22:37 -91.591553 0.201835 BFGS: 108 12:22:37 -91.608469 0.184910 BFGS: 109 12:22:37 -91.616628 0.148500 BFGS: 110 12:22:37 -91.622314 0.124259 BFGS: 111 12:22:37 -91.628261 0.102143 BFGS: 112 12:22:37 -91.632989 0.072408 BFGS: 113 12:22:37 -91.636580 0.073336 BFGS: 114 12:22:37 -91.638089 0.052478 BFGS: 115 12:22:37 -91.638793 0.038744 BFGS: 116 12:22:37 -91.639324 0.032490 BFGS: 117 12:22:37 -91.639983 0.035298 BFGS: 118 12:22:37 -91.640596 0.036283 BFGS: 119 12:22:37 -91.640945 0.029454 BFGS: 120 12:22:37 -91.641111 0.021712 BFGS: 121 12:22:37 -91.641249 0.015260 BFGS: 122 12:22:37 -91.641380 0.012659 BFGS: 123 12:22:37 -91.641476 0.011278 BFGS: 124 12:22:37 -91.641523 0.011539 BFGS: 125 12:22:37 -91.641543 0.009356 BFGS: 126 12:22:37 -91.641554 0.006144 BFGS: 127 12:22:37 -91.641562 0.003501 BFGS: 128 12:22:37 -91.641567 0.001693 BFGS: 129 12:22:37 -91.641569 0.000969 BFGS: 130 12:22:37 -91.641570 0.000563 BFGS: 131 12:22:37 -91.641570 0.000421 BFGS: 132 12:22:38 -91.641570 0.000346 BFGS: 133 12:22:38 -91.641570 0.000350 BFGS: 134 12:22:38 -91.641570 0.000377 BFGS: 135 12:22:38 -91.641570 0.000365 BFGS: 136 12:22:38 -91.641570 0.000285 BFGS: 137 12:22:38 -91.641570 0.000135 BFGS: 138 12:22:38 -91.641570 0.000055 BFGS: 139 12:22:38 -91.641570 0.000014 BFGS: 140 12:22:38 -91.641570 0.000009 BFGS: 141 12:22:38 -91.641570 0.000004 BFGS: 142 12:22:38 -91.641570 0.000001 BFGS: 143 12:22:38 -91.641570 0.000000 BFGS: 144 12:22:38 -91.641570 0.000000 BFGS: 145 12:22:38 -91.641570 0.000000 BFGS: 146 12:22:38 -91.641570 0.000000 BFGS: 147 12:22:38 -91.641570 0.000000 Minimization converged after 147 steps. Maximum force component: 5.411988192089088e-09 eV/Angstrom Maximum stress component: 9.713911465607492e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[0.82309625 0. 0.43382037] [0.32309625 0.5 0.43382037] [0.32309625 0. 0.43382037] [0.82309625 0.5 0.43382037] [0.32309625 0.75 0.93382037] [0.32309625 0.25 0.93382037] [0.82309625 0.25 0.93382037] [0.82309625 0.75 0.93382037] [0.07309625 0. 0.93382037] [0.57309625 0.5 0.93382037] [0.57309625 0. 0.93382037] [0.07309625 0.5 0.93382037] [0.57309625 0.75 0.43382037] [0.57309625 0.25 0.43382037] [0.07309625 0.25 0.43382037] [0.07309625 0.75 0.43382037]] cellpar = Cell([[6.299363145916171, -5.202182817571466e-18, -1.012746690799548], [-8.022527212657836e-18, 9.023040718532748, -7.472895740820742e-18], [0.716120052183886, -3.9669862373166604e-18, 4.454322398439714]]) forces = [[ 5.41198819e-09 -4.72121989e-27 -5.29154207e-10] [ 5.41198819e-09 -4.72121989e-27 -5.29154207e-10] [-3.02659401e-09 4.33899416e-27 -2.00356740e-09] [-3.02659401e-09 4.33899416e-27 -2.00356740e-09] [ 2.59947678e-10 2.36809371e-09 2.04770969e-09] [ 2.59947678e-10 -2.36809371e-09 2.04770969e-09] [ 2.59947678e-10 2.36809371e-09 2.04770969e-09] [ 2.59947678e-10 -2.36809371e-09 2.04770969e-09] [ 3.88373938e-09 -4.93575262e-27 1.71537788e-09] [ 3.88373938e-09 -4.93575262e-27 1.71537788e-09] [-3.42076690e-09 9.23759265e-28 3.12356149e-09] [-3.42076690e-09 9.23759265e-28 3.12356149e-09] [-1.68413104e-09 -2.89834412e-09 -3.20081904e-09] [-1.68413104e-09 2.89834412e-09 -3.20081904e-09] [-1.68413104e-09 -2.89834412e-09 -3.20081904e-09] [-1.68413104e-09 2.89834412e-09 -3.20081904e-09]] stress = [-6.56511489e-11 -9.71391147e-11 5.10987877e-11 -5.74570766e-29 -4.29273568e-11 1.20047385e-28] energy per atom = -5.727598134436873 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_mC16_8_2ab_2ab, while relaxed is AB_cP2_221_a_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.