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 17:15:53 -128.621402 0.7791 BFGS: 1 17:15:53 -128.706256 0.7773 BFGS: 2 17:15:54 -128.937028 0.7717 BFGS: 3 17:15:54 -129.039254 0.7672 BFGS: 4 17:15:54 -129.107367 0.7605 BFGS: 5 17:15:54 -129.178321 0.7515 BFGS: 6 17:15:54 -129.256009 0.7410 BFGS: 7 17:15:54 -129.338881 0.7297 BFGS: 8 17:15:54 -129.425228 0.7179 BFGS: 9 17:15:54 -129.513748 0.7057 BFGS: 10 17:15:54 -129.603514 0.6934 BFGS: 11 17:15:54 -129.693871 0.6809 BFGS: 12 17:15:54 -129.784359 0.6683 BFGS: 13 17:15:55 -129.874650 0.6558 BFGS: 14 17:15:55 -129.964509 0.6432 BFGS: 15 17:15:55 -130.053759 0.6306 BFGS: 16 17:15:55 -130.142262 0.6181 BFGS: 17 17:15:55 -130.229911 0.6056 BFGS: 18 17:15:55 -130.316617 0.5932 BFGS: 19 17:15:55 -130.402304 0.5808 BFGS: 20 17:15:55 -130.486903 0.5685 BFGS: 21 17:15:55 -130.570357 0.5563 BFGS: 22 17:15:55 -130.652612 0.5441 BFGS: 23 17:15:55 -130.733618 0.5319 BFGS: 24 17:15:56 -130.813333 0.5199 BFGS: 25 17:15:56 -130.891715 0.5079 BFGS: 26 17:15:56 -130.968727 0.4960 BFGS: 27 17:15:56 -131.044336 0.4841 BFGS: 28 17:15:56 -131.118513 0.4723 BFGS: 29 17:15:56 -131.191228 0.4606 BFGS: 30 17:15:56 -131.262458 0.4490 BFGS: 31 17:15:56 -131.332181 0.4374 BFGS: 32 17:15:57 -131.400377 0.4259 BFGS: 33 17:15:57 -131.467030 0.4145 BFGS: 34 17:15:57 -131.532124 0.4031 BFGS: 35 17:15:57 -131.595647 0.3919 BFGS: 36 17:15:57 -131.657587 0.3807 BFGS: 37 17:15:57 -131.717937 0.3695 BFGS: 38 17:15:57 -131.776688 0.3585 BFGS: 39 17:15:57 -131.833834 0.3475 BFGS: 40 17:15:57 -131.889371 0.3366 BFGS: 41 17:15:58 -131.943295 0.3258 BFGS: 42 17:15:58 -131.995604 0.3150 BFGS: 43 17:15:58 -132.046298 0.3043 BFGS: 44 17:15:58 -132.095374 0.2937 BFGS: 45 17:15:58 -132.142835 0.2832 BFGS: 46 17:15:58 -132.188682 0.2727 BFGS: 47 17:15:58 -132.232916 0.2623 BFGS: 48 17:15:58 -132.275540 0.2520 BFGS: 49 17:15:59 -132.316558 0.2417 BFGS: 50 17:15:59 -132.355972 0.2315 BFGS: 51 17:15:59 -132.393788 0.2214 BFGS: 52 17:15:59 -132.430010 0.2114 BFGS: 53 17:15:59 -132.464642 0.2014 BFGS: 54 17:15:59 -132.497690 0.1915 BFGS: 55 17:15:59 -132.529159 0.1817 BFGS: 56 17:15:59 -132.559054 0.1720 BFGS: 57 17:15:59 -132.587382 0.1623 BFGS: 58 17:15:59 -132.614148 0.1527 BFGS: 59 17:16:00 -132.639359 0.1432 BFGS: 60 17:16:00 -132.663019 0.1337 BFGS: 61 17:16:00 -132.685136 0.1243 BFGS: 62 17:16:00 -132.705716 0.1150 BFGS: 63 17:16:00 -132.724765 0.1057 BFGS: 64 17:16:00 -132.742288 0.0965 BFGS: 65 17:16:00 -132.758292 0.0874 BFGS: 66 17:16:00 -132.772782 0.0783 BFGS: 67 17:16:00 -132.785764 0.0694 BFGS: 68 17:16:00 -132.797243 0.0604 BFGS: 69 17:16:00 -132.807225 0.0516 BFGS: 70 17:16:01 -132.815712 0.0428 BFGS: 71 17:16:01 -132.822710 0.0341 BFGS: 72 17:16:01 -132.828219 0.0254 BFGS: 73 17:16:01 -132.832242 0.0169 BFGS: 74 17:16:01 -132.834776 0.0087 BFGS: 75 17:16:01 -132.835812 0.0046 BFGS: 76 17:16:01 -132.835852 0.0037 BFGS: 77 17:16:01 -132.835876 0.0030 BFGS: 78 17:16:01 -132.835931 0.0016 BFGS: 79 17:16:01 -132.835955 0.0008 BFGS: 80 17:16:01 -132.835961 0.0003 BFGS: 81 17:16:01 -132.835961 0.0002 BFGS: 82 17:16:01 -132.835961 0.0001 BFGS: 83 17:16:02 -132.835961 0.0000 BFGS: 84 17:16:02 -132.835961 0.0000 BFGS: 85 17:16:02 -132.835961 0.0000 BFGS: 86 17:16:02 -132.835961 0.0000 BFGS: 87 17:16:02 -132.835961 0.0000 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