element(s): ['Al', 'Cu'] AFLOW prototype label: AB_mC20_12_a2i_c2i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.0597', '0.34021576', '0.82160419', '144.9237', '0.30561113', '0.64931574', '0.61701724', '0.73779099', '0.98226788', '0.22468053', '0.66335433', '0.053963391'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu'] representative atom coordinates = [[0. 0. 0. ] [0.30561113 0. 0.64931574] [0.61701724 0. 0.73779099] [0. 0. 0.5 ] [0.98226788 0. 0.22468053] [0.66335433 0. 0.05396339]] spacegroup = 12 cell = [[12.0597, 0, 0], [0, 4.1029, 0], [-8.1088288101848, 0, 5.693970865496]] ========================================= Step Time Energy fmax BFGS: 0 13:23:59 -70.497685 0.774219 BFGS: 1 13:23:59 -70.543077 0.761765 BFGS: 2 13:23:59 -70.715450 0.706206 BFGS: 3 13:23:59 -70.843680 0.651969 BFGS: 4 13:23:59 -70.936114 0.599398 BFGS: 5 13:23:59 -71.002114 0.548368 BFGS: 6 13:24:00 -71.050910 0.498429 BFGS: 7 13:24:00 -71.090358 0.449096 BFGS: 8 13:24:00 -71.125860 0.454883 BFGS: 9 13:24:00 -71.160072 0.435293 BFGS: 10 13:24:00 -71.193503 0.385898 BFGS: 11 13:24:00 -71.225366 0.314492 BFGS: 12 13:24:00 -71.254275 0.248422 BFGS: 13 13:24:00 -71.279117 0.264742 BFGS: 14 13:24:00 -71.296682 0.238386 BFGS: 15 13:24:00 -71.311915 0.193960 BFGS: 16 13:24:00 -71.327063 0.177828 BFGS: 17 13:24:00 -71.337994 0.125954 BFGS: 18 13:24:00 -71.345147 0.115496 BFGS: 19 13:24:00 -71.348834 0.123061 BFGS: 20 13:24:00 -71.351484 0.135369 BFGS: 21 13:24:00 -71.355194 0.151569 BFGS: 22 13:24:00 -71.362240 0.171578 BFGS: 23 13:24:00 -71.372152 0.182849 BFGS: 24 13:24:00 -71.384395 0.179148 BFGS: 25 13:24:00 -71.394481 0.157831 BFGS: 26 13:24:00 -71.401365 0.189267 BFGS: 27 13:24:00 -71.406726 0.188486 BFGS: 28 13:24:00 -71.414142 0.151147 BFGS: 29 13:24:00 -71.422450 0.117903 BFGS: 30 13:24:00 -71.430754 0.117743 BFGS: 31 13:24:01 -71.436141 0.101563 BFGS: 32 13:24:01 -71.439054 0.103509 BFGS: 33 13:24:01 -71.442827 0.113011 BFGS: 34 13:24:01 -71.449328 0.113251 BFGS: 35 13:24:01 -71.456779 0.093916 BFGS: 36 13:24:01 -71.461736 0.086045 BFGS: 37 13:24:01 -71.463926 0.093684 BFGS: 38 13:24:01 -71.465575 0.099506 BFGS: 39 13:24:01 -71.468596 0.100028 BFGS: 40 13:24:02 -71.473175 0.087156 BFGS: 41 13:24:02 -71.476828 0.067381 BFGS: 42 13:24:02 -71.479557 0.058891 BFGS: 43 13:24:02 -71.481416 0.060172 BFGS: 44 13:24:02 -71.482625 0.061730 BFGS: 45 13:24:02 -71.484699 0.057650 BFGS: 46 13:24:03 -71.487336 0.050929 BFGS: 47 13:24:03 -71.489098 0.040395 BFGS: 48 13:24:03 -71.489605 0.031423 BFGS: 49 13:24:03 -71.489704 0.034268 BFGS: 50 13:24:03 -71.489778 0.035553 BFGS: 51 13:24:03 -71.489979 0.036965 BFGS: 52 13:24:03 -71.490357 0.036749 BFGS: 53 13:24:03 -71.490975 0.038822 BFGS: 54 13:24:03 -71.491624 0.049528 BFGS: 55 13:24:03 -71.492122 0.048624 BFGS: 56 13:24:03 -71.492564 0.040118 BFGS: 57 13:24:03 -71.493188 0.033283 BFGS: 58 13:24:03 -71.494071 0.030097 BFGS: 59 13:24:04 -71.494894 0.034142 BFGS: 60 13:24:04 -71.495336 0.040678 BFGS: 61 13:24:04 -71.495567 0.040772 BFGS: 62 13:24:04 -71.495870 0.038394 BFGS: 63 13:24:04 -71.496548 0.032123 BFGS: 64 13:24:04 -71.497845 0.036620 BFGS: 65 13:24:04 -71.499595 0.040193 BFGS: 66 13:24:04 -71.501012 0.039996 BFGS: 67 13:24:04 -71.501590 0.037784 BFGS: 68 13:24:04 -71.501669 0.036850 BFGS: 69 13:24:04 -71.501768 0.035709 BFGS: 70 13:24:04 -71.502005 0.033664 BFGS: 71 13:24:04 -71.502588 0.031154 BFGS: 72 13:24:04 -71.504065 0.039193 BFGS: 73 13:24:04 -71.505645 0.048870 BFGS: 74 13:24:04 -71.507394 0.055167 BFGS: 75 13:24:04 -71.509253 0.059881 BFGS: 76 13:24:04 -71.511201 0.063425 BFGS: 77 13:24:04 -71.513198 0.066332 BFGS: 78 13:24:04 -71.515229 0.068766 BFGS: 79 13:24:04 -71.517264 0.071117 BFGS: 80 13:24:04 -71.519301 0.073873 BFGS: 81 13:24:04 -71.521416 0.076524 BFGS: 82 13:24:04 -71.523622 0.078984 BFGS: 83 13:24:05 -71.525969 0.081146 BFGS: 84 13:24:05 -71.528492 0.082953 BFGS: 85 13:24:05 -71.531229 0.084415 BFGS: 86 13:24:05 -71.534216 0.085564 BFGS: 87 13:24:05 -71.537493 0.086486 BFGS: 88 13:24:05 -71.541102 0.087242 BFGS: 89 13:24:05 -71.545085 0.087933 BFGS: 90 13:24:05 -71.549479 0.088574 BFGS: 91 13:24:05 -71.554294 0.089239 BFGS: 92 13:24:05 -71.559523 0.089832 BFGS: 93 13:24:05 -71.565104 0.090395 BFGS: 94 13:24:05 -71.570953 0.090684 BFGS: 95 13:24:05 -71.576924 0.090812 BFGS: 96 13:24:05 -71.582897 0.090346 BFGS: 97 13:24:05 -71.588406 0.089475 BFGS: 98 13:24:05 -71.594176 0.088585 BFGS: 99 13:24:05 -71.599681 0.086879 BFGS: 100 13:24:05 -71.605005 0.084392 BFGS: 101 13:24:05 -71.610122 0.081093 BFGS: 102 13:24:05 -71.615027 0.076965 BFGS: 103 13:24:05 -71.619704 0.072037 BFGS: 104 13:24:05 -71.624133 0.066342 BFGS: 105 13:24:05 -71.628296 0.059933 BFGS: 106 13:24:05 -71.632172 0.052876 BFGS: 107 13:24:05 -71.635742 0.045253 BFGS: 108 13:24:05 -71.638990 0.037156 BFGS: 109 13:24:05 -71.641904 0.028689 BFGS: 110 13:24:05 -71.644476 0.019961 BFGS: 111 13:24:05 -71.646705 0.016571 BFGS: 112 13:24:05 -71.648592 0.015859 BFGS: 113 13:24:05 -71.650148 0.015166 BFGS: 114 13:24:05 -71.651390 0.016474 BFGS: 115 13:24:05 -71.652343 0.023607 BFGS: 116 13:24:06 -71.653044 0.031404 BFGS: 117 13:24:06 -71.653554 0.038430 BFGS: 118 13:24:06 -71.653969 0.044188 BFGS: 119 13:24:06 -71.654417 0.047713 BFGS: 120 13:24:06 -71.654988 0.048256 BFGS: 121 13:24:06 -71.655716 0.045432 BFGS: 122 13:24:06 -71.656598 0.038508 BFGS: 123 13:24:06 -71.657573 0.025349 BFGS: 124 13:24:06 -71.658158 0.007110 BFGS: 125 13:24:06 -71.658237 0.003025 BFGS: 126 13:24:06 -71.658255 0.000895 BFGS: 127 13:24:06 -71.658255 0.000327 BFGS: 128 13:24:06 -71.658255 0.000205 BFGS: 129 13:24:06 -71.658255 0.000155 BFGS: 130 13:24:06 -71.658255 0.000022 BFGS: 131 13:24:06 -71.658255 0.000010 BFGS: 132 13:24:06 -71.658255 0.000003 BFGS: 133 13:24:06 -71.658255 0.000001 BFGS: 134 13:24:06 -71.658255 0.000000 BFGS: 135 13:24:06 -71.658255 0.000000 BFGS: 136 13:24:06 -71.658255 0.000000 BFGS: 137 13:24:06 -71.658255 0.000000 Minimization converged after 137 steps. Maximum force component: 6.870127125595925e-09 eV/Angstrom Maximum stress component: 1.51596034245984e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [2.87998993e-01 0.00000000e+00 6.23601658e-01] [7.12001007e-01 0.00000000e+00 3.76398342e-01] [7.87998993e-01 5.00000000e-01 6.23601658e-01] [2.12001007e-01 5.00000000e-01 3.76398342e-01] [5.23190604e-01 0.00000000e+00 6.54231186e-01] [4.76809396e-01 9.36253356e-35 3.45768814e-01] [2.31906044e-02 5.00000000e-01 6.54231186e-01] [9.76809396e-01 5.00000000e-01 3.45768814e-01] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [9.04145912e-01 0.00000000e+00 1.28388113e-01] [9.58540878e-02 0.00000000e+00 8.71611887e-01] [4.04145912e-01 5.00000000e-01 1.28388113e-01] [5.95854088e-01 5.00000000e-01 8.71611887e-01] [6.66511619e-01 0.00000000e+00 6.82672135e-02] [3.33488381e-01 0.00000000e+00 9.31732787e-01] [1.66511619e-01 5.00000000e-01 6.82672135e-02] [8.33488381e-01 5.00000000e-01 9.31732787e-01]] cellpar = Cell([[13.001562948747956, 1.658231266870923e-17, -1.6500379688532467], [5.404138992115146e-18, 4.114121316656915, 3.531663907553255e-18], [-9.513986676283247, -6.691022007373911e-18, 6.856070635731629]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.85942436e-09 -1.24131969e-26 -5.83331514e-09] [ 4.85942436e-09 1.24131969e-26 5.83331514e-09] [-4.85942436e-09 -1.24131969e-26 -5.83331514e-09] [ 4.85942436e-09 1.24131969e-26 5.83331514e-09] [-1.10893448e-09 -3.42891603e-27 -1.94986989e-09] [ 1.10893448e-09 3.42891603e-27 1.94986989e-09] [-1.10893448e-09 -3.42891603e-27 -1.94986989e-09] [ 1.10893448e-09 3.42891603e-27 1.94986989e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.54271064e-09 8.77651558e-27 6.87012713e-09] [-1.54271064e-09 -8.77651558e-27 -6.87012713e-09] [ 1.54271064e-09 8.77651558e-27 6.87012713e-09] [-1.54271064e-09 -8.77651558e-27 -6.87012713e-09] [-6.68279667e-10 1.00990482e-27 2.01733194e-09] [ 6.68279667e-10 -1.00990482e-27 -2.01733194e-09] [-6.68279667e-10 1.00990482e-27 2.01733194e-09] [ 6.68279667e-10 -1.00990482e-27 -2.01733194e-09]] stress = [ 4.57362642e-11 1.51596034e-10 2.83776574e-11 9.12519660e-29 -5.11983578e-11 -5.83237842e-29] energy per atom = -3.5829127704103785 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0