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 14:44:59 -70.497685 0.774219 BFGS: 1 14:44:59 -70.543077 0.761765 BFGS: 2 14:44:59 -70.715450 0.706206 BFGS: 3 14:44:59 -70.843680 0.651969 BFGS: 4 14:44:59 -70.936114 0.599398 BFGS: 5 14:44:59 -71.002114 0.548368 BFGS: 6 14:44:59 -71.050910 0.498429 BFGS: 7 14:44:59 -71.090358 0.449096 BFGS: 8 14:44:59 -71.125860 0.454883 BFGS: 9 14:44:59 -71.160072 0.435293 BFGS: 10 14:44:59 -71.193503 0.385898 BFGS: 11 14:44:59 -71.225366 0.314492 BFGS: 12 14:44:59 -71.254275 0.248422 BFGS: 13 14:44:59 -71.279117 0.264742 BFGS: 14 14:44:59 -71.296682 0.238386 BFGS: 15 14:44:59 -71.311915 0.193960 BFGS: 16 14:44:59 -71.327063 0.177828 BFGS: 17 14:44:59 -71.337994 0.125954 BFGS: 18 14:44:59 -71.345147 0.115496 BFGS: 19 14:44:59 -71.348834 0.123061 BFGS: 20 14:44:59 -71.351484 0.135369 BFGS: 21 14:44:59 -71.355194 0.151569 BFGS: 22 14:44:59 -71.362240 0.171578 BFGS: 23 14:44:59 -71.372152 0.182849 BFGS: 24 14:44:59 -71.384395 0.179148 BFGS: 25 14:44:59 -71.394481 0.157831 BFGS: 26 14:44:59 -71.401365 0.189267 BFGS: 27 14:44:59 -71.406726 0.188486 BFGS: 28 14:44:59 -71.414142 0.151147 BFGS: 29 14:44:59 -71.422450 0.117903 BFGS: 30 14:44:59 -71.430754 0.117743 BFGS: 31 14:44:59 -71.436141 0.101563 BFGS: 32 14:45:00 -71.439054 0.103509 BFGS: 33 14:45:00 -71.442827 0.113011 BFGS: 34 14:45:00 -71.449328 0.113251 BFGS: 35 14:45:00 -71.456779 0.093916 BFGS: 36 14:45:00 -71.461736 0.086045 BFGS: 37 14:45:00 -71.463926 0.093684 BFGS: 38 14:45:00 -71.465575 0.099506 BFGS: 39 14:45:00 -71.468596 0.100028 BFGS: 40 14:45:00 -71.473175 0.087156 BFGS: 41 14:45:00 -71.476828 0.067381 BFGS: 42 14:45:00 -71.479557 0.058891 BFGS: 43 14:45:00 -71.481416 0.060172 BFGS: 44 14:45:00 -71.482625 0.061730 BFGS: 45 14:45:00 -71.484699 0.057650 BFGS: 46 14:45:00 -71.487336 0.050929 BFGS: 47 14:45:00 -71.489098 0.040395 BFGS: 48 14:45:00 -71.489605 0.031423 BFGS: 49 14:45:00 -71.489704 0.034268 BFGS: 50 14:45:00 -71.489778 0.035553 BFGS: 51 14:45:00 -71.489979 0.036965 BFGS: 52 14:45:00 -71.490357 0.036749 BFGS: 53 14:45:00 -71.490975 0.038822 BFGS: 54 14:45:00 -71.491624 0.049528 BFGS: 55 14:45:00 -71.492122 0.048624 BFGS: 56 14:45:00 -71.492564 0.040118 BFGS: 57 14:45:00 -71.493188 0.033283 BFGS: 58 14:45:00 -71.494071 0.030097 BFGS: 59 14:45:00 -71.494894 0.034142 BFGS: 60 14:45:00 -71.495336 0.040678 BFGS: 61 14:45:00 -71.495567 0.040772 BFGS: 62 14:45:00 -71.495870 0.038394 BFGS: 63 14:45:00 -71.496548 0.032123 BFGS: 64 14:45:00 -71.497845 0.036620 BFGS: 65 14:45:00 -71.499595 0.040193 BFGS: 66 14:45:00 -71.501012 0.039996 BFGS: 67 14:45:00 -71.501590 0.037784 BFGS: 68 14:45:00 -71.501669 0.036850 BFGS: 69 14:45:01 -71.501768 0.035709 BFGS: 70 14:45:01 -71.502005 0.033664 BFGS: 71 14:45:01 -71.502588 0.031154 BFGS: 72 14:45:01 -71.504065 0.039193 BFGS: 73 14:45:01 -71.505645 0.048870 BFGS: 74 14:45:01 -71.507394 0.055167 BFGS: 75 14:45:01 -71.509253 0.059881 BFGS: 76 14:45:01 -71.511201 0.063425 BFGS: 77 14:45:01 -71.513198 0.066332 BFGS: 78 14:45:01 -71.515229 0.068766 BFGS: 79 14:45:01 -71.517264 0.071117 BFGS: 80 14:45:01 -71.519301 0.073873 BFGS: 81 14:45:01 -71.521416 0.076524 BFGS: 82 14:45:01 -71.523622 0.078984 BFGS: 83 14:45:01 -71.525969 0.081146 BFGS: 84 14:45:01 -71.528492 0.082953 BFGS: 85 14:45:01 -71.531229 0.084415 BFGS: 86 14:45:01 -71.534216 0.085564 BFGS: 87 14:45:01 -71.537493 0.086486 BFGS: 88 14:45:01 -71.541102 0.087242 BFGS: 89 14:45:01 -71.545085 0.087933 BFGS: 90 14:45:01 -71.549479 0.088574 BFGS: 91 14:45:01 -71.554294 0.089239 BFGS: 92 14:45:01 -71.559523 0.089832 BFGS: 93 14:45:01 -71.565104 0.090395 BFGS: 94 14:45:01 -71.570953 0.090684 BFGS: 95 14:45:01 -71.576924 0.090812 BFGS: 96 14:45:01 -71.582897 0.090346 BFGS: 97 14:45:01 -71.588406 0.089475 BFGS: 98 14:45:01 -71.594176 0.088585 BFGS: 99 14:45:01 -71.599681 0.086879 BFGS: 100 14:45:01 -71.605005 0.084392 BFGS: 101 14:45:01 -71.610122 0.081093 BFGS: 102 14:45:01 -71.615027 0.076965 BFGS: 103 14:45:01 -71.619704 0.072037 BFGS: 104 14:45:01 -71.624133 0.066342 BFGS: 105 14:45:01 -71.628296 0.059933 BFGS: 106 14:45:01 -71.632172 0.052876 BFGS: 107 14:45:02 -71.635742 0.045253 BFGS: 108 14:45:02 -71.638990 0.037156 BFGS: 109 14:45:02 -71.641904 0.028689 BFGS: 110 14:45:02 -71.644476 0.019961 BFGS: 111 14:45:02 -71.646705 0.016571 BFGS: 112 14:45:02 -71.648592 0.015859 BFGS: 113 14:45:02 -71.650148 0.015166 BFGS: 114 14:45:02 -71.651390 0.016474 BFGS: 115 14:45:02 -71.652343 0.023607 BFGS: 116 14:45:02 -71.653044 0.031404 BFGS: 117 14:45:02 -71.653554 0.038430 BFGS: 118 14:45:02 -71.653969 0.044188 BFGS: 119 14:45:02 -71.654417 0.047713 BFGS: 120 14:45:02 -71.654988 0.048256 BFGS: 121 14:45:02 -71.655716 0.045432 BFGS: 122 14:45:02 -71.656598 0.038508 BFGS: 123 14:45:02 -71.657573 0.025349 BFGS: 124 14:45:02 -71.658158 0.007110 BFGS: 125 14:45:02 -71.658237 0.003025 BFGS: 126 14:45:02 -71.658255 0.000895 BFGS: 127 14:45:02 -71.658255 0.000327 BFGS: 128 14:45:02 -71.658255 0.000205 BFGS: 129 14:45:02 -71.658255 0.000155 BFGS: 130 14:45:02 -71.658255 0.000022 BFGS: 131 14:45:02 -71.658255 0.000010 BFGS: 132 14:45:02 -71.658255 0.000003 BFGS: 133 14:45:02 -71.658255 0.000001 BFGS: 134 14:45:02 -71.658255 0.000000 BFGS: 135 14:45:02 -71.658255 0.000000 BFGS: 136 14:45:02 -71.658255 0.000000 BFGS: 137 14:45:02 -71.658255 0.000000 Minimization converged after 137 steps. Maximum force component: 6.870120930816434e-09 eV/Angstrom Maximum stress component: 1.5159608890483112e-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 1.96546837e-17] [2.87998993e-01 2.80876007e-33 6.23601658e-01] [7.12001007e-01 7.49002685e-34 3.76398342e-01] [7.87998993e-01 5.00000000e-01 6.23601658e-01] [2.12001007e-01 5.00000000e-01 3.76398342e-01] [5.23190604e-01 1.31075470e-33 6.54231186e-01] [4.76809396e-01 7.49002685e-34 3.45768814e-01] [2.31906044e-02 5.00000000e-01 6.54231186e-01] [9.76809396e-01 5.00000000e-01 3.45768814e-01] [1.00000000e+00 2.43425873e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [9.04145912e-01 0.00000000e+00 1.28388113e-01] [9.58540878e-02 2.24700805e-33 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 1.49800537e-33 9.31732787e-01] [1.66511619e-01 5.00000000e-01 6.82672135e-02] [8.33488381e-01 5.00000000e-01 9.31732787e-01]] cellpar = Cell([[13.001562948750305, -1.0980396303310985e-17, -1.6500379688347784], [-4.135460667265355e-18, 4.114121316656914, 8.73624032692491e-18], [-9.513986676292989, 1.8325639687821513e-17, 6.856070635718115]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.85942244e-09 -7.64660887e-27 -5.83331195e-09] [ 4.85942244e-09 7.64660887e-27 5.83331195e-09] [-4.85942244e-09 -7.64660887e-27 -5.83331195e-09] [ 4.85942244e-09 7.64660887e-27 5.83331195e-09] [-1.10893595e-09 -2.87209485e-27 -1.94986474e-09] [ 1.10893595e-09 2.87210753e-27 1.94986474e-09] [-1.10893595e-09 -2.87209485e-27 -1.94986474e-09] [ 1.10893595e-09 2.87210119e-27 1.94986474e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.54271322e-09 1.15697278e-26 6.87012093e-09] [-1.54271322e-09 -1.15697278e-26 -6.87012093e-09] [ 1.54271322e-09 1.15697278e-26 6.87012093e-09] [-1.54271322e-09 -1.15697278e-26 -6.87012093e-09] [-6.68281572e-10 4.08503706e-27 2.01733105e-09] [ 6.68281572e-10 -4.08504182e-27 -2.01733105e-09] [-6.68281572e-10 4.08504182e-27 2.01733105e-09] [ 6.68281572e-10 -4.08504182e-27 -2.01733105e-09]] stress = [ 4.57364318e-11 1.51596089e-10 2.83779657e-11 -3.37309233e-26 -5.11983357e-11 4.46318220e-29] energy per atom = -3.5829127704103767 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0