element(s): ['Ca', 'Zn'] AFLOW prototype label: AB13_cF112_226_a_bi Parameter names: ['a', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.0649', '0.67948844', '0.61997547'] model name: MEAM_LAMMPS_JangSeolLee_2019_CaZnMg__MO_708495328010_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Zn', 'Zn'] representative atom coordinates = [[0.25 0.25 0.25 ] [0. 0. 0. ] [0. 0.17948844 0.11997547]] spacegroup = 226 cell = [[12.0649, 0, 0], [0, 12.0649, 0], [0, 0, 12.0649]] ========================================= Step Time Energy fmax BFGS: 0 19:08:30 -128.621402 0.779052 BFGS: 1 19:08:30 -128.706256 0.777265 BFGS: 2 19:08:30 -128.937028 0.771661 BFGS: 3 19:08:30 -129.039254 0.767218 BFGS: 4 19:08:30 -129.107367 0.760488 BFGS: 5 19:08:30 -129.178321 0.751464 BFGS: 6 19:08:30 -129.256009 0.741025 BFGS: 7 19:08:30 -129.338881 0.729730 BFGS: 8 19:08:31 -129.425228 0.717900 BFGS: 9 19:08:31 -129.513748 0.705736 BFGS: 10 19:08:31 -129.603514 0.693368 BFGS: 11 19:08:31 -129.693871 0.680879 BFGS: 12 19:08:31 -129.784359 0.668327 BFGS: 13 19:08:31 -129.874650 0.655751 BFGS: 14 19:08:31 -129.964509 0.643176 BFGS: 15 19:08:31 -130.053759 0.630623 BFGS: 16 19:08:31 -130.142262 0.618103 BFGS: 17 19:08:31 -130.229911 0.605627 BFGS: 18 19:08:31 -130.316617 0.593199 BFGS: 19 19:08:32 -130.402304 0.580825 BFGS: 20 19:08:32 -130.486903 0.568510 BFGS: 21 19:08:32 -130.570357 0.556256 BFGS: 22 19:08:32 -130.652612 0.544065 BFGS: 23 19:08:32 -130.733618 0.531939 BFGS: 24 19:08:32 -130.813333 0.519880 BFGS: 25 19:08:32 -130.891715 0.507888 BFGS: 26 19:08:32 -130.968727 0.495966 BFGS: 27 19:08:32 -131.044336 0.484113 BFGS: 28 19:08:32 -131.118513 0.472330 BFGS: 29 19:08:32 -131.191228 0.460619 BFGS: 30 19:08:32 -131.262458 0.448979 BFGS: 31 19:08:33 -131.332181 0.437412 BFGS: 32 19:08:33 -131.400377 0.425917 BFGS: 33 19:08:33 -131.467030 0.414495 BFGS: 34 19:08:33 -131.532124 0.403145 BFGS: 35 19:08:33 -131.595647 0.391869 BFGS: 36 19:08:33 -131.657587 0.380667 BFGS: 37 19:08:33 -131.717937 0.369539 BFGS: 38 19:08:33 -131.776688 0.358483 BFGS: 39 19:08:33 -131.833834 0.347501 BFGS: 40 19:08:33 -131.889371 0.336593 BFGS: 41 19:08:33 -131.943295 0.325758 BFGS: 42 19:08:34 -131.995604 0.314997 BFGS: 43 19:08:34 -132.046298 0.304309 BFGS: 44 19:08:34 -132.095374 0.293695 BFGS: 45 19:08:34 -132.142835 0.283154 BFGS: 46 19:08:34 -132.188682 0.272685 BFGS: 47 19:08:34 -132.232916 0.262289 BFGS: 48 19:08:34 -132.275540 0.251967 BFGS: 49 19:08:34 -132.316558 0.241717 BFGS: 50 19:08:34 -132.355972 0.231539 BFGS: 51 19:08:34 -132.393788 0.221433 BFGS: 52 19:08:34 -132.430010 0.211399 BFGS: 53 19:08:34 -132.464642 0.201436 BFGS: 54 19:08:35 -132.497690 0.191545 BFGS: 55 19:08:35 -132.529159 0.181725 BFGS: 56 19:08:35 -132.559054 0.171976 BFGS: 57 19:08:35 -132.587382 0.162298 BFGS: 58 19:08:35 -132.614148 0.152690 BFGS: 59 19:08:35 -132.639359 0.143153 BFGS: 60 19:08:35 -132.663019 0.133685 BFGS: 61 19:08:35 -132.685136 0.124286 BFGS: 62 19:08:35 -132.705716 0.114958 BFGS: 63 19:08:35 -132.724765 0.105699 BFGS: 64 19:08:35 -132.742288 0.096509 BFGS: 65 19:08:36 -132.758292 0.087388 BFGS: 66 19:08:36 -132.772782 0.078335 BFGS: 67 19:08:36 -132.785764 0.069351 BFGS: 68 19:08:36 -132.797243 0.060434 BFGS: 69 19:08:36 -132.807225 0.051586 BFGS: 70 19:08:36 -132.815712 0.042806 BFGS: 71 19:08:36 -132.822710 0.034093 BFGS: 72 19:08:36 -132.828219 0.025448 BFGS: 73 19:08:36 -132.832242 0.016870 BFGS: 74 19:08:36 -132.834776 0.008716 BFGS: 75 19:08:36 -132.835812 0.004578 BFGS: 76 19:08:36 -132.835852 0.003695 BFGS: 77 19:08:37 -132.835876 0.003048 BFGS: 78 19:08:37 -132.835931 0.001599 BFGS: 79 19:08:37 -132.835955 0.000792 BFGS: 80 19:08:37 -132.835961 0.000288 BFGS: 81 19:08:37 -132.835961 0.000167 BFGS: 82 19:08:37 -132.835961 0.000113 BFGS: 83 19:08:37 -132.835961 0.000047 BFGS: 84 19:08:37 -132.835961 0.000013 BFGS: 85 19:08:37 -132.835961 0.000002 BFGS: 86 19:08:37 -132.835961 0.000000 BFGS: 87 19:08:37 -132.835961 0.000000 Minimization converged after 87 steps. Maximum force component: 5.5532288273142924e-09 eV/Angstrom Maximum stress component: 1.8850574885363768e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [0.00000000e+00 7.36167245e-17 7.36167245e-17] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.74467654e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 7.36167245e-17 7.36167245e-17] [5.00000000e-01 7.36167245e-17 5.00000000e-01] [1.09787061e-49 5.00000000e-01 7.36167245e-17] [5.00000000e-01 5.00000000e-01 7.36167245e-17] [3.16138075e-48 7.36167245e-17 5.00000000e-01] [0.00000000e+00 1.79271910e-01 1.17643109e-01] [0.00000000e+00 8.20728090e-01 1.17643109e-01] [0.00000000e+00 1.79271910e-01 8.82356891e-01] [1.95308177e-37 8.20728090e-01 8.82356891e-01] [1.17643109e-01 7.36167245e-17 1.79271910e-01] [1.17643109e-01 7.36167245e-17 8.20728090e-01] [8.82356891e-01 7.36167245e-17 1.79271910e-01] [8.82356891e-01 7.36167245e-17 8.20728090e-01] [1.79271910e-01 1.17643109e-01 7.36167245e-17] [8.20728090e-01 1.17643109e-01 7.36167245e-17] [1.79271910e-01 8.82356891e-01 7.36167245e-17] [8.20728090e-01 8.82356891e-01 7.36167245e-17] [6.79271910e-01 5.00000000e-01 3.82356891e-01] [3.20728090e-01 5.00000000e-01 3.82356891e-01] [6.79271910e-01 5.00000000e-01 6.17643109e-01] [3.20728090e-01 5.00000000e-01 6.17643109e-01] [5.00000000e-01 6.17643109e-01 3.20728090e-01] [5.00000000e-01 6.17643109e-01 6.79271910e-01] [5.00000000e-01 3.82356891e-01 3.20728090e-01] [5.00000000e-01 3.82356891e-01 6.79271910e-01] [6.17643109e-01 6.79271910e-01 5.00000000e-01] [6.17643109e-01 3.20728090e-01 5.00000000e-01] [3.82356891e-01 6.79271910e-01 5.00000000e-01] [3.82356891e-01 3.20728090e-01 5.00000000e-01] [5.54945627e-38 6.79271910e-01 6.17643109e-01] [1.09626317e-38 3.20728090e-01 6.17643109e-01] [0.00000000e+00 6.79271910e-01 3.82356891e-01] [4.72808369e-38 3.20728090e-01 3.82356891e-01] [1.17643109e-01 5.00000000e-01 6.79271910e-01] [1.17643109e-01 5.00000000e-01 3.20728090e-01] [8.82356891e-01 5.00000000e-01 6.79271910e-01] [8.82356891e-01 5.00000000e-01 3.20728090e-01] [1.79271910e-01 6.17643109e-01 5.00000000e-01] [8.20728090e-01 6.17643109e-01 5.00000000e-01] [1.79271910e-01 3.82356891e-01 5.00000000e-01] [8.20728090e-01 3.82356891e-01 5.00000000e-01] [6.79271910e-01 7.36167245e-17 8.82356891e-01] [3.20728090e-01 7.36167245e-17 8.82356891e-01] [6.79271910e-01 7.36167245e-17 1.17643109e-01] [3.20728090e-01 7.36167245e-17 1.17643109e-01] [5.00000000e-01 1.17643109e-01 8.20728090e-01] [5.00000000e-01 1.17643109e-01 1.79271910e-01] [5.00000000e-01 8.82356891e-01 8.20728090e-01] [5.00000000e-01 8.82356891e-01 1.79271910e-01] [6.17643109e-01 1.79271910e-01 7.36167245e-17] [6.17643109e-01 8.20728090e-01 7.36167245e-17] [3.82356891e-01 1.79271910e-01 7.36167245e-17] [3.82356891e-01 8.20728090e-01 7.36167245e-17] [5.00000000e-01 1.79271910e-01 6.17643109e-01] [5.00000000e-01 8.20728090e-01 6.17643109e-01] [5.00000000e-01 1.79271910e-01 3.82356891e-01] [5.00000000e-01 8.20728090e-01 3.82356891e-01] [6.17643109e-01 7.36167245e-17 6.79271910e-01] [6.17643109e-01 7.36167245e-17 3.20728090e-01] [3.82356891e-01 7.36167245e-17 6.79271910e-01] [3.82356891e-01 7.36167245e-17 3.20728090e-01] [6.79271910e-01 1.17643109e-01 5.00000000e-01] [3.20728090e-01 1.17643109e-01 5.00000000e-01] [6.79271910e-01 8.82356891e-01 5.00000000e-01] [3.20728090e-01 8.82356891e-01 5.00000000e-01] [1.79271910e-01 5.00000000e-01 8.82356891e-01] [8.20728090e-01 5.00000000e-01 8.82356891e-01] [1.79271910e-01 5.00000000e-01 1.17643109e-01] [8.20728090e-01 5.00000000e-01 1.17643109e-01] [0.00000000e+00 6.17643109e-01 8.20728090e-01] [4.80406431e-38 6.17643109e-01 1.79271910e-01] [7.44105116e-38 3.82356891e-01 8.20728090e-01] [3.41278959e-37 3.82356891e-01 1.79271910e-01] [1.17643109e-01 6.79271910e-01 7.36167245e-17] [1.17643109e-01 3.20728090e-01 7.36167245e-17] [8.82356891e-01 6.79271910e-01 7.36167245e-17] [8.82356891e-01 3.20728090e-01 7.36167245e-17] [5.00000000e-01 6.79271910e-01 1.17643109e-01] [5.00000000e-01 3.20728090e-01 1.17643109e-01] [5.00000000e-01 6.79271910e-01 8.82356891e-01] [5.00000000e-01 3.20728090e-01 8.82356891e-01] [6.17643109e-01 5.00000000e-01 1.79271910e-01] [6.17643109e-01 5.00000000e-01 8.20728090e-01] [3.82356891e-01 5.00000000e-01 1.79271910e-01] [3.82356891e-01 5.00000000e-01 8.20728090e-01] [6.79271910e-01 6.17643109e-01 7.36167245e-17] [3.20728090e-01 6.17643109e-01 7.36167245e-17] [6.79271910e-01 3.82356891e-01 7.36167245e-17] [3.20728090e-01 3.82356891e-01 7.36167245e-17] [1.79271910e-01 7.36167245e-17 3.82356891e-01] [8.20728090e-01 7.36167245e-17 3.82356891e-01] [1.79271910e-01 7.36167245e-17 6.17643109e-01] [8.20728090e-01 7.36167245e-17 6.17643109e-01] [0.00000000e+00 1.17643109e-01 3.20728090e-01] [0.00000000e+00 1.17643109e-01 6.79271910e-01] [1.14946317e-37 8.82356891e-01 3.20728090e-01] [6.28785285e-37 8.82356891e-01 6.79271910e-01] [1.17643109e-01 1.79271910e-01 5.00000000e-01] [1.17643109e-01 8.20728090e-01 5.00000000e-01] [8.82356891e-01 1.79271910e-01 5.00000000e-01] [8.82356891e-01 8.20728090e-01 5.00000000e-01]] cellpar = Cell([[12.46463393587209, 2.5537955235066234e-33, -9.584555366135233e-32], [-1.4788744719254347e-32, 12.46463393587209, 1.4134017457324619e-18], [-7.386559862071868e-32, 1.413401745732466e-18, 12.46463393587209]]) forces = [[ 2.48062121e-32 2.84071139e-32 4.56114223e-32] [ 1.52038074e-32 -2.24056110e-32 -2.24056110e-32] [-6.28157307e-32 4.68117229e-32 2.80070137e-32] [ 1.52038074e-32 -3.12078153e-32 -4.80120235e-33] [-9.52238466e-32 -4.80120235e-32 -1.32833265e-31] [ 6.80170333e-32 -1.28032063e-32 6.28157307e-32] [ 3.24081159e-32 -3.60090176e-32 -9.88247483e-32] [-5.60140274e-33 -2.80070137e-32 4.16104204e-32] [ 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] [ 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] [-3.20080160e-33 5.55322883e-09 4.16370088e-09] [ 1.20030057e-33 -5.55322883e-09 4.16370088e-09] [ 3.20080158e-33 5.55322883e-09 -4.16370088e-09] [-2.16054105e-32 -5.55322883e-09 -4.16370088e-09] [ 4.16370088e-09 6.29697058e-28 5.55322883e-09] [ 4.16370088e-09 -6.29700259e-28 -5.55322883e-09] [-4.16370088e-09 6.29705060e-28 5.55322883e-09] [-4.16370088e-09 -6.29695458e-28 -5.55322883e-09] [ 5.55322883e-09 4.16370088e-09 4.72145573e-28] [-5.55322883e-09 4.16370088e-09 4.72131170e-28] [ 5.55322883e-09 -4.16370088e-09 -4.72144773e-28] [-5.55322883e-09 -4.16370088e-09 -4.72130370e-28] [ 5.55322883e-09 -4.72146374e-28 -4.16370088e-09] [-5.55322883e-09 -4.72134371e-28 -4.16370088e-09] [ 5.55322883e-09 4.72119567e-28 4.16370088e-09] [-5.55322883e-09 4.72127969e-28 4.16370088e-09] [ 1.25031311e-32 4.16370088e-09 -5.55322883e-09] [-1.12028055e-32 4.16370088e-09 5.55322883e-09] [ 2.40060121e-33 -4.16370088e-09 -5.55322883e-09] [-1.49037323e-32 -4.16370088e-09 5.55322883e-09] [ 4.16370088e-09 5.55322883e-09 6.29684255e-28] [ 4.16370088e-09 -5.55322883e-09 -6.29698658e-28] [-4.16370088e-09 5.55322883e-09 6.29685055e-28] [-4.16370088e-09 -5.55322883e-09 -6.29697858e-28] [-3.12628148e-41 5.55322883e-09 4.16370088e-09] [-3.20080158e-33 -5.55322883e-09 4.16370088e-09] [ 3.20080158e-33 5.55322883e-09 -4.16370088e-09] [-1.28032062e-32 -5.55322883e-09 -4.16370088e-09] [ 4.16370088e-09 6.29693857e-28 5.55322883e-09] [ 4.16370088e-09 -6.29701659e-28 -5.55322883e-09] [-4.16370088e-09 6.29706660e-28 5.55322883e-09] [-4.16370088e-09 -6.29692257e-28 -5.55322883e-09] [ 5.55322883e-09 4.16370088e-09 4.72127969e-28] [-5.55322883e-09 4.16370088e-09 4.72121567e-28] [ 5.55322883e-09 -4.16370088e-09 -4.72143973e-28] [-5.55322883e-09 -4.16370088e-09 -4.72143973e-28] [ 5.55322883e-09 -4.72147174e-28 -4.16370088e-09] [-5.55322883e-09 -4.72135971e-28 -4.16370088e-09] [ 5.55322883e-09 4.72134371e-28 4.16370088e-09] [-5.55322883e-09 4.72132770e-28 4.16370088e-09] [ 6.40160316e-33 4.16370088e-09 -5.55322883e-09] [-8.00200395e-33 4.16370088e-09 5.55322883e-09] [ 6.40160317e-33 -4.16370088e-09 -5.55322883e-09] [-1.28032063e-32 -4.16370088e-09 5.55322883e-09] [ 4.16370088e-09 5.55322883e-09 6.29685855e-28] [ 4.16370088e-09 -5.55322883e-09 -6.29697058e-28] [-4.16370088e-09 5.55322883e-09 6.29681054e-28] [-4.16370088e-09 -5.55322883e-09 -6.29697058e-28] [-3.00075150e-33 5.55322883e-09 4.16370088e-09] [-9.60240472e-33 -5.55322883e-09 4.16370088e-09] [-1.04026051e-32 5.55322883e-09 -4.16370088e-09] [-1.60040078e-32 -5.55322883e-09 -4.16370088e-09] [ 4.16370088e-09 6.29693857e-28 5.55322883e-09] [ 4.16370088e-09 -6.29701859e-28 -5.55322883e-09] [-4.16370088e-09 6.29687456e-28 5.55322883e-09] [-4.16370088e-09 -6.29693857e-28 -5.55322883e-09] [ 5.55322883e-09 4.16370088e-09 4.72134371e-28] [-5.55322883e-09 4.16370088e-09 4.72131170e-28] [ 5.55322883e-09 -4.16370088e-09 -4.72140772e-28] [-5.55322883e-09 -4.16370088e-09 -4.72131170e-28] [ 5.55322883e-09 -4.72149574e-28 -4.16370088e-09] [-5.55322883e-09 -4.72137571e-28 -4.16370088e-09] [ 5.55322883e-09 4.72122768e-28 4.16370088e-09] [-5.55322883e-09 4.72121567e-28 4.16370088e-09] [ 9.60240473e-33 4.16370088e-09 -5.55322883e-09] [ 6.40160309e-33 4.16370088e-09 5.55322883e-09] [ 3.20080160e-33 -4.16370088e-09 -5.55322883e-09] [-9.60240473e-33 -4.16370088e-09 5.55322883e-09] [ 4.16370088e-09 5.55322883e-09 6.29690656e-28] [ 4.16370088e-09 -5.55322883e-09 -6.29705060e-28] [-4.16370088e-09 5.55322883e-09 6.29681054e-28] [-4.16370088e-09 -5.55322883e-09 -6.29697058e-28] [-2.80070140e-33 5.55322883e-09 4.16370088e-09] [-1.12028055e-32 -5.55322883e-09 4.16370088e-09] [ 1.78883591e-41 5.55322883e-09 -4.16370088e-09] [-1.76044086e-32 -5.55322883e-09 -4.16370088e-09] [ 4.16370088e-09 6.29695458e-28 5.55322883e-09] [ 4.16370088e-09 -6.29707061e-28 -5.55322883e-09] [-4.16370088e-09 6.29695458e-28 5.55322883e-09] [-4.16370088e-09 -6.29693857e-28 -5.55322883e-09] [ 5.55322883e-09 4.16370088e-09 4.72131170e-28] [-5.55322883e-09 4.16370088e-09 4.72129569e-28] [ 5.55322883e-09 -4.16370088e-09 -4.72140772e-28] [-5.55322883e-09 -4.16370088e-09 -4.72132770e-28] [ 5.55322883e-09 -4.72147174e-28 -4.16370088e-09] [-5.55322883e-09 -4.72134371e-28 -4.16370088e-09] [ 5.55322883e-09 4.72131170e-28 4.16370088e-09] [-5.55322883e-09 4.72135971e-28 4.16370088e-09] [-3.20080154e-33 4.16370088e-09 -5.55322883e-09] [ 6.40160309e-33 4.16370088e-09 5.55322883e-09] [ 6.40160317e-33 -4.16370088e-09 -5.55322883e-09] [-6.40160316e-33 -4.16370088e-09 5.55322883e-09] [ 4.16370088e-09 5.55322883e-09 6.29691057e-28] [ 4.16370088e-09 -5.55322883e-09 -6.29699459e-28] [-4.16370088e-09 5.55322883e-09 6.29677053e-28] [-4.16370088e-09 -5.55322883e-09 -6.29697058e-28]] stress = [ 1.88505749e-10 1.88505749e-10 1.88505749e-10 -8.86240405e-26 2.06599934e-37 -9.63262314e-55] energy per atom = -1.18603536817707 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0