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 16:09:35 -128.621402 0.779052 BFGS: 1 16:09:36 -128.706256 0.777265 BFGS: 2 16:09:37 -128.937028 0.771661 BFGS: 3 16:09:37 -129.039254 0.767218 BFGS: 4 16:09:38 -129.107367 0.760488 BFGS: 5 16:09:39 -129.178321 0.751464 BFGS: 6 16:09:40 -129.256009 0.741025 BFGS: 7 16:09:40 -129.338881 0.729730 BFGS: 8 16:09:41 -129.425228 0.717900 BFGS: 9 16:09:42 -129.513748 0.705736 BFGS: 10 16:09:42 -129.603514 0.693368 BFGS: 11 16:09:42 -129.693871 0.680879 BFGS: 12 16:09:43 -129.784359 0.668327 BFGS: 13 16:09:43 -129.874650 0.655751 BFGS: 14 16:09:44 -129.964509 0.643176 BFGS: 15 16:09:44 -130.053759 0.630623 BFGS: 16 16:09:45 -130.142262 0.618103 BFGS: 17 16:09:45 -130.229911 0.605627 BFGS: 18 16:09:46 -130.316617 0.593199 BFGS: 19 16:09:46 -130.402304 0.580825 BFGS: 20 16:09:47 -130.486903 0.568510 BFGS: 21 16:09:47 -130.570357 0.556256 BFGS: 22 16:09:48 -130.652612 0.544065 BFGS: 23 16:09:48 -130.733618 0.531939 BFGS: 24 16:09:49 -130.813333 0.519880 BFGS: 25 16:09:50 -130.891715 0.507888 BFGS: 26 16:09:50 -130.968727 0.495966 BFGS: 27 16:09:51 -131.044336 0.484113 BFGS: 28 16:09:52 -131.118513 0.472330 BFGS: 29 16:09:52 -131.191228 0.460619 BFGS: 30 16:09:53 -131.262458 0.448979 BFGS: 31 16:09:54 -131.332181 0.437412 BFGS: 32 16:09:54 -131.400377 0.425917 BFGS: 33 16:09:55 -131.467030 0.414495 BFGS: 34 16:09:55 -131.532124 0.403145 BFGS: 35 16:09:56 -131.595647 0.391869 BFGS: 36 16:09:56 -131.657587 0.380667 BFGS: 37 16:09:56 -131.717937 0.369539 BFGS: 38 16:09:57 -131.776688 0.358483 BFGS: 39 16:09:57 -131.833834 0.347501 BFGS: 40 16:09:58 -131.889371 0.336593 BFGS: 41 16:09:58 -131.943295 0.325758 BFGS: 42 16:09:59 -131.995604 0.314997 BFGS: 43 16:09:59 -132.046298 0.304309 BFGS: 44 16:09:59 -132.095374 0.293695 BFGS: 45 16:10:00 -132.142835 0.283154 BFGS: 46 16:10:00 -132.188682 0.272685 BFGS: 47 16:10:01 -132.232916 0.262289 BFGS: 48 16:10:01 -132.275540 0.251967 BFGS: 49 16:10:01 -132.316558 0.241717 BFGS: 50 16:10:02 -132.355972 0.231539 BFGS: 51 16:10:02 -132.393788 0.221433 BFGS: 52 16:10:03 -132.430010 0.211399 BFGS: 53 16:10:03 -132.464642 0.201436 BFGS: 54 16:10:03 -132.497690 0.191545 BFGS: 55 16:10:03 -132.529159 0.181725 BFGS: 56 16:10:04 -132.559054 0.171976 BFGS: 57 16:10:04 -132.587382 0.162298 BFGS: 58 16:10:04 -132.614148 0.152690 BFGS: 59 16:10:04 -132.639359 0.143153 BFGS: 60 16:10:05 -132.663019 0.133685 BFGS: 61 16:10:05 -132.685136 0.124286 BFGS: 62 16:10:05 -132.705716 0.114958 BFGS: 63 16:10:06 -132.724765 0.105699 BFGS: 64 16:10:06 -132.742288 0.096509 BFGS: 65 16:10:06 -132.758292 0.087388 BFGS: 66 16:10:07 -132.772782 0.078335 BFGS: 67 16:10:07 -132.785764 0.069351 BFGS: 68 16:10:08 -132.797243 0.060434 BFGS: 69 16:10:08 -132.807225 0.051586 BFGS: 70 16:10:08 -132.815712 0.042806 BFGS: 71 16:10:09 -132.822710 0.034093 BFGS: 72 16:10:09 -132.828219 0.025448 BFGS: 73 16:10:10 -132.832242 0.016870 BFGS: 74 16:10:10 -132.834776 0.008716 BFGS: 75 16:10:11 -132.835812 0.004578 BFGS: 76 16:10:11 -132.835852 0.003695 BFGS: 77 16:10:12 -132.835876 0.003048 BFGS: 78 16:10:12 -132.835931 0.001599 BFGS: 79 16:10:13 -132.835955 0.000792 BFGS: 80 16:10:13 -132.835961 0.000288 BFGS: 81 16:10:13 -132.835961 0.000167 BFGS: 82 16:10:14 -132.835961 0.000113 BFGS: 83 16:10:14 -132.835961 0.000047 BFGS: 84 16:10:15 -132.835961 0.000013 BFGS: 85 16:10:15 -132.835961 0.000002 BFGS: 86 16:10:15 -132.835961 0.000000 BFGS: 87 16:10:16 -132.835961 0.000000 Minimization converged after 87 steps. Maximum force component: 5.553226251226447e-09 eV/Angstrom Maximum stress component: 1.8850554430504833e-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] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 7.36167245e-17 7.36167245e-17] [5.00000000e-01 7.36167245e-17 5.00000000e-01] [0.00000000e+00 5.00000000e-01 7.36167245e-17] [5.00000000e-01 5.00000000e-01 7.36167245e-17] [1.03962852e-48 7.36167245e-17 5.00000000e-01] [0.00000000e+00 1.79271910e-01 1.17643109e-01] [4.64873273e-34 8.20728090e-01 1.17643109e-01] [0.00000000e+00 1.79271910e-01 8.82356891e-01] [8.07316499e-34 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] [0.00000000e+00 6.79271910e-01 6.17643109e-01] [0.00000000e+00 3.20728090e-01 6.17643109e-01] [1.37891325e-34 6.79271910e-01 3.82356891e-01] [7.80089438e-34 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] [0.00000000e+00 6.17643109e-01 1.79271910e-01] [6.44969301e-34 3.82356891e-01 8.20728090e-01] [1.01640069e-33 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] [6.25369788e-34 8.82356891e-01 3.20728090e-01] [1.25373322e-33 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([[12.464633935872088, -5.596215194643006e-32, -6.632145317735781e-32], [-1.0167209707168963e-31, 12.464633935872088, -3.8852130514682065e-18], [7.982498469175261e-32, -3.8852130514683274e-18, 12.464633935872088]]) forces = [[ 3.92098192e-32 -4.16104204e-32 -2.48062121e-32] [-4.12103202e-32 -1.28032063e-32 4.00100196e-33] [ 7.00175343e-34 5.73669692e-51 -1.84046090e-32] [-4.32108211e-32 1.50037573e-34 1.44036070e-32] [-6.00150294e-32 1.80045088e-33 7.40185362e-33] [ 1.24031061e-32 1.44036070e-32 -5.68951486e-33] [ 3.28082160e-32 -1.20030059e-32 2.40060117e-33] [ 6.56164321e-32 9.60240470e-33 -8.00200391e-33] [ 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] [-6.40160315e-33 5.55322625e-09 4.16370329e-09] [-2.56064125e-32 -5.55322625e-09 4.16370329e-09] [-1.92048095e-32 5.55322625e-09 -4.16370329e-09] [ 6.40160315e-33 -5.55322625e-09 -4.16370329e-09] [ 4.16370329e-09 -1.73095388e-27 5.55322625e-09] [ 4.16370329e-09 1.73092667e-27 -5.55322625e-09] [-4.16370329e-09 -1.73093708e-27 5.55322625e-09] [-4.16370329e-09 1.73093468e-27 -5.55322625e-09] [ 5.55322625e-09 4.16370329e-09 -1.29779945e-27] [-5.55322625e-09 4.16370329e-09 -1.29785387e-27] [ 5.55322625e-09 -4.16370329e-09 1.29781546e-27] [-5.55322625e-09 -4.16370329e-09 1.29780585e-27] [ 5.55322625e-09 1.29783466e-27 -4.16370329e-09] [-5.55322625e-09 1.29784106e-27 -4.16370329e-09] [ 5.55322625e-09 -1.29780906e-27 4.16370329e-09] [-5.55322625e-09 -1.29780906e-27 4.16370329e-09] [ 3.20080150e-33 4.16370329e-09 -5.55322625e-09] [-1.28032063e-32 4.16370329e-09 5.55322625e-09] [-6.40160313e-33 -4.16370329e-09 -5.55322625e-09] [ 3.20080164e-33 -4.16370329e-09 5.55322625e-09] [ 4.16370329e-09 5.55322625e-09 -1.73092827e-27] [ 4.16370329e-09 -5.55322625e-09 1.73092827e-27] [-4.16370329e-09 5.55322625e-09 -1.73093468e-27] [-4.16370329e-09 -5.55322625e-09 1.73092267e-27] [ 1.92048094e-32 5.55322625e-09 4.16370329e-09] [ 6.40160320e-33 -5.55322625e-09 4.16370329e-09] [-7.19616569e-41 5.55322625e-09 -4.16370329e-09] [ 1.28032063e-32 -5.55322625e-09 -4.16370329e-09] [ 4.16370329e-09 -1.73093468e-27 5.55322625e-09] [ 4.16370329e-09 1.73090907e-27 -5.55322625e-09] [-4.16370329e-09 -1.73096028e-27 5.55322625e-09] [-4.16370329e-09 1.73092827e-27 -5.55322625e-09] [ 5.55322625e-09 4.16370329e-09 -1.29783466e-27] [-5.55322625e-09 4.16370329e-09 -1.29782186e-27] [ 5.55322625e-09 -4.16370329e-09 1.29778985e-27] [-5.55322625e-09 -4.16370329e-09 1.29784106e-27] [ 5.55322625e-09 1.29783786e-27 -4.16370329e-09] [-5.55322625e-09 1.29782506e-27 -4.16370329e-09] [ 5.55322625e-09 -1.29782826e-27 4.16370329e-09] [-5.55322625e-09 -1.29779945e-27 4.16370329e-09] [ 6.40160306e-33 4.16370329e-09 -5.55322625e-09] [-6.40160313e-33 4.16370329e-09 5.55322625e-09] [-1.60082960e-42 -4.16370329e-09 -5.55322625e-09] [ 1.92048095e-32 -4.16370329e-09 5.55322625e-09] [ 4.16370329e-09 5.55322625e-09 -1.73092827e-27] [ 4.16370329e-09 -5.55322625e-09 1.73093148e-27] [-4.16370329e-09 5.55322625e-09 -1.73092187e-27] [-4.16370329e-09 -5.55322625e-09 1.73093788e-27] [-1.92048094e-32 5.55322625e-09 4.16370329e-09] [-4.00100189e-33 -5.55322625e-09 4.16370329e-09] [-1.28032063e-32 5.55322625e-09 -4.16370329e-09] [-1.92048094e-32 -5.55322625e-09 -4.16370329e-09] [ 4.16370329e-09 -1.73094908e-27 5.55322625e-09] [ 4.16370329e-09 1.73093148e-27 -5.55322625e-09] [-4.16370329e-09 -1.73095308e-27 5.55322625e-09] [-4.16370329e-09 1.73092988e-27 -5.55322625e-09] [ 5.55322625e-09 4.16370329e-09 -1.29782506e-27] [-5.55322625e-09 4.16370329e-09 -1.29779945e-27] [ 5.55322625e-09 -4.16370329e-09 1.29781866e-27] [-5.55322625e-09 -4.16370329e-09 1.29783146e-27] [ 5.55322625e-09 1.29779625e-27 -4.16370329e-09] [-5.55322625e-09 1.29783466e-27 -4.16370329e-09] [ 5.55322625e-09 -1.29784106e-27 4.16370329e-09] [-5.55322625e-09 -1.29781546e-27 4.16370329e-09] [-6.40160320e-33 4.16370329e-09 -5.55322625e-09] [-1.60040078e-32 4.16370329e-09 5.55322625e-09] [ 1.92048094e-32 -4.16370329e-09 -5.55322625e-09] [ 6.40160320e-33 -4.16370329e-09 5.55322625e-09] [ 4.16370329e-09 5.55322625e-09 -1.73093788e-27] [ 4.16370329e-09 -5.55322625e-09 1.73093788e-27] [-4.16370329e-09 5.55322625e-09 -1.73091227e-27] [-4.16370329e-09 -5.55322625e-09 1.73094748e-27] [ 1.92048094e-32 5.55322625e-09 4.16370329e-09] [ 7.19616569e-41 -5.55322625e-09 4.16370329e-09] [-1.92048095e-32 5.55322625e-09 -4.16370329e-09] [ 8.80220432e-33 -5.55322625e-09 -4.16370329e-09] [ 4.16370329e-09 -1.73094108e-27 5.55322625e-09] [ 4.16370329e-09 1.73094108e-27 -5.55322625e-09] [-4.16370329e-09 -1.73097309e-27 5.55322625e-09] [-4.16370329e-09 1.73095388e-27 -5.55322625e-09] [ 5.55322625e-09 4.16370329e-09 -1.29782826e-27] [-5.55322625e-09 4.16370329e-09 -1.29784426e-27] [ 5.55322625e-09 -4.16370329e-09 1.29781546e-27] [-5.55322625e-09 -4.16370329e-09 1.29782186e-27] [ 5.55322625e-09 1.29780545e-27 -4.16370329e-09] [-5.55322625e-09 1.29783146e-27 -4.16370329e-09] [ 5.55322625e-09 -1.29782466e-27 4.16370329e-09] [-5.55322625e-09 -1.29783146e-27 4.16370329e-09] [-6.95262011e-41 4.16370329e-09 -5.55322625e-09] [ 1.60082960e-42 4.16370329e-09 5.55322625e-09] [ 6.40160313e-33 -4.16370329e-09 -5.55322625e-09] [-6.40160306e-33 -4.16370329e-09 5.55322625e-09] [ 4.16370329e-09 5.55322625e-09 -1.73092667e-27] [ 4.16370329e-09 -5.55322625e-09 1.73093148e-27] [-4.16370329e-09 5.55322625e-09 -1.73091227e-27] [-4.16370329e-09 -5.55322625e-09 1.73094588e-27]] stress = [ 1.88505544e-10 1.88505544e-10 1.88505544e-10 -2.91215648e-27 5.28895831e-35 -1.47497406e-51] energy per atom = -1.1860353681770701 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0