element(s): ['Fe', 'Si'] AFLOW prototype label: A5B3_cI64_230_ac_d Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.5135'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.125 0. 0.25 ] [0.375 0. 0.25 ]] spacegroup = 230 cell = [[9.5135, 0, 0], [0, 9.5135, 0], [0, 0, 9.5135]] ========================================= Step Time Energy fmax BFGS: 0 23:00:22 -251.457572 1.212179 BFGS: 1 23:00:22 -251.520330 1.203888 BFGS: 2 23:00:23 -251.699107 1.179763 BFGS: 3 23:00:23 -251.874243 1.155339 BFGS: 4 23:00:24 -252.045695 1.130645 BFGS: 5 23:00:24 -252.213423 1.105678 BFGS: 6 23:00:25 -252.377381 1.080365 BFGS: 7 23:00:25 -252.537513 1.054668 BFGS: 8 23:00:26 -252.693762 1.028589 BFGS: 9 23:00:26 -252.846072 1.002133 BFGS: 10 23:00:27 -252.994382 0.975271 BFGS: 11 23:00:27 -253.138632 0.947999 BFGS: 12 23:00:28 -253.278762 0.920325 BFGS: 13 23:00:28 -253.414709 0.892240 BFGS: 14 23:00:29 -253.546413 0.863740 BFGS: 15 23:00:29 -253.673810 0.834818 BFGS: 16 23:00:30 -253.796837 0.805471 BFGS: 17 23:00:30 -253.915430 0.775696 BFGS: 18 23:00:31 -254.029524 0.745484 BFGS: 19 23:00:31 -254.139053 0.714833 BFGS: 20 23:00:32 -254.243952 0.683738 BFGS: 21 23:00:33 -254.344152 0.652193 BFGS: 22 23:00:33 -254.439587 0.620192 BFGS: 23 23:00:34 -254.530187 0.587733 BFGS: 24 23:00:34 -254.615883 0.554808 BFGS: 25 23:00:35 -254.696606 0.521413 BFGS: 26 23:00:35 -254.772284 0.487544 BFGS: 27 23:00:36 -254.842845 0.453192 BFGS: 28 23:00:36 -254.908217 0.418355 BFGS: 29 23:00:37 -254.968327 0.383028 BFGS: 30 23:00:37 -255.023100 0.347202 BFGS: 31 23:00:38 -255.072462 0.310873 BFGS: 32 23:00:38 -255.116337 0.274039 BFGS: 33 23:00:39 -255.154648 0.236688 BFGS: 34 23:00:39 -255.187318 0.198819 BFGS: 35 23:00:40 -255.214268 0.160426 BFGS: 36 23:00:40 -255.235419 0.121500 BFGS: 37 23:00:41 -255.250691 0.082038 BFGS: 38 23:00:41 -255.260003 0.042034 BFGS: 39 23:00:42 -255.263273 0.001480 BFGS: 40 23:00:42 -255.263277 0.000010 BFGS: 41 23:00:43 -255.263277 0.000000 Minimization converged after 41 steps. Maximum force component: 7.431447708609873e-30 eV/Angstrom Maximum stress component: 2.0373629428204406e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.92531871e-33] [7.50000000e-01 2.50000000e-01 2.50000000e-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] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.08699946e-33] [5.00000000e-01 9.62964972e-34 4.49383654e-33] [1.99012761e-33 0.00000000e+00 5.00000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [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] [1.25000000e-01 0.00000000e+00 2.50000000e-01] [3.75000000e-01 0.00000000e+00 7.50000000e-01] [8.75000000e-01 5.00000000e-01 2.50000000e-01] [6.25000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 1.25000000e-01 1.10610971e-32] [7.50000000e-01 3.75000000e-01 6.34447834e-33] [2.50000000e-01 8.75000000e-01 5.00000000e-01] [7.50000000e-01 6.25000000e-01 5.00000000e-01] [2.37543821e-33 2.50000000e-01 1.25000000e-01] [0.00000000e+00 7.50000000e-01 3.75000000e-01] [5.00000000e-01 2.50000000e-01 8.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [8.75000000e-01 0.00000000e+00 7.50000000e-01] [6.25000000e-01 3.21397916e-33 2.50000000e-01] [1.25000000e-01 5.00000000e-01 7.50000000e-01] [3.75000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 8.75000000e-01 5.00879869e-34] [2.50000000e-01 6.25000000e-01 3.84007900e-33] [7.50000000e-01 1.25000000e-01 5.00000000e-01] [2.50000000e-01 3.75000000e-01 5.00000000e-01] [2.11209940e-32 7.50000000e-01 8.75000000e-01] [8.63974124e-33 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 3.75000000e-01] [3.75000000e-01 0.00000000e+00 2.50000000e-01] [1.25000000e-01 8.68191773e-33 7.50000000e-01] [6.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.75000000e-01 0.00000000e+00] [7.50000000e-01 1.25000000e-01 1.37741964e-32] [2.50000000e-01 6.25000000e-01 5.00000000e-01] [7.50000000e-01 8.75000000e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 3.75000000e-01] [9.11607960e-33 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 8.75000000e-01] [7.50000000e-01 6.25000000e-01 0.00000000e+00] [7.50000000e-01 3.75000000e-01 5.00000000e-01] [2.50000000e-01 8.75000000e-01 7.01231817e-33] [2.50000000e-01 1.25000000e-01 5.00000000e-01] [1.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 0.00000000e+00 2.50000000e-01] [3.75000000e-01 5.00000000e-01 7.50000000e-01] [6.25000000e-01 0.00000000e+00 7.50000000e-01] [2.69616888e-33 2.50000000e-01 8.75000000e-01] [5.00000000e-01 2.50000000e-01 1.25000000e-01] [4.23707366e-33 7.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 3.75000000e-01]] cellpar = Cell([[9.228224471886374, -1.8164032691035444e-32, 5.113304940089428e-32], [-4.2078941495969127e-32, 9.228224471886374, -1.1883135255275233e-17], [-3.170030748168856e-32, -1.1883135255275086e-17, 9.228224471886374]]) forces = [[ 1.55367005e-63 -4.54986594e-31 1.51662198e-31] [ 1.73351455e-63 -1.51662198e-31 -3.03324396e-31] [ 5.30817693e-31 -8.34142090e-31 1.36495978e-30] [ 2.12327077e-30 3.03324396e-31 1.36495978e-30] [ 1.51662198e-30 -1.51662198e-31 3.63989276e-30] [-4.54986594e-31 3.90589201e-49 -3.03324396e-31] [ 1.51662198e-30 1.51662198e-31 6.06648793e-31] [-2.57825737e-30 -9.85804288e-31 1.21329759e-30] [-5.30817693e-31 2.27493297e-31 6.82479892e-31] [-3.03324396e-31 8.34142090e-31 1.44079088e-30] [ 6.44564342e-31 1.89577748e-31 -1.51662198e-31] [-9.09973189e-31 1.40287533e-30 -1.97160858e-30] [-1.21329759e-30 9.09973189e-31 -3.03324396e-31] [ 7.58310991e-31 2.12327077e-30 -3.03324396e-31] [ 1.13746649e-30 -1.59245308e-30 3.03324396e-31] [ 3.48823056e-30 1.51662198e-31 -3.03324396e-31] [-6.06648793e-31 -1.49766421e-30 3.03324396e-31] [ 3.79155495e-31 -1.51662198e-31 -7.58310991e-32] [-3.41239946e-31 3.79155495e-31 -7.96226540e-31] [-2.27493297e-30 -7.58310991e-31 -3.79155495e-31] [-3.79155495e-31 3.03324396e-31 -3.22282171e-31] [-1.51662198e-31 -1.21329759e-30 4.73944369e-31] [-7.58310991e-31 -3.03324396e-31 -9.09973189e-31] [-3.79155495e-31 -8.05705428e-32 4.54986594e-31] [-1.44079088e-30 3.79155495e-31 1.51662198e-31] [ 9.09973189e-31 -6.06648793e-31 3.67306886e-32] [ 4.36028820e-31 4.54986594e-31 -5.30817693e-31] [ 6.35085455e-31 4.54986594e-31 3.03324396e-31] [ 7.58310991e-31 1.51662198e-31 -2.27493297e-31] [ 3.03324396e-31 6.25606567e-31 -1.89577748e-31] [ 9.09973189e-31 -1.51662198e-31 1.51662198e-31] [ 1.81994638e-30 -7.58310991e-31 -6.06648793e-31] [-2.27493297e-31 -9.09973189e-31 1.11376927e-31] [-3.03324396e-31 -1.51662198e-31 7.34613772e-31] [ 1.51662198e-31 -2.27493297e-31 -2.27493297e-31] [-6.82479892e-31 -1.36495978e-30 -7.58310991e-31] [ 1.51662198e-31 4.54986594e-31 -9.47888738e-31] [ 6.06648793e-31 3.90589201e-49 -3.03324396e-31] [ 2.07465199e-63 -4.54986594e-31 5.85883802e-49] [-6.82479892e-31 -6.44564342e-31 8.30002053e-49] [ 2.48346849e-30 7.58310991e-32 1.36495978e-30] [ 3.63989276e-30 -1.51662198e-31 7.58310991e-32] [ 3.03324396e-31 1.70619973e-31 -5.68733243e-31] [-9.09973189e-31 -1.61141086e-31 -6.06648793e-31] [ 1.36495978e-30 1.81994638e-30 3.79155495e-31] [ 1.28438924e-30 -6.06648793e-31 -1.51662198e-31] [ 6.06648793e-31 1.09955094e-30 1.51662198e-31] [-1.51662198e-31 7.43144771e-30 -1.04267761e-31] [-9.95283175e-32 8.34142090e-31 2.04743967e-30] [ 1.89577748e-31 1.51662198e-31 -4.54986594e-31] [ 1.13746649e-31 -6.06648793e-31 1.21329759e-30] [-2.13286325e-62 -5.78212130e-31 6.97646111e-30] [-5.30817693e-31 -9.09973189e-31 -1.13746649e-31] [-2.27493297e-31 -6.06648793e-31 -1.12324815e-30] [ 1.89577748e-31 3.35552613e-30 -5.30817693e-31] [ 2.27493297e-31 -6.67313672e-30 1.42183311e-31] [ 8.34142090e-31 7.39353216e-31 5.30817693e-31] [ 5.15651474e-30 -1.25121313e-30 1.61118046e-48] [-2.42659517e-30 2.92941901e-49 -2.27493297e-31] [-3.26073726e-30 -1.28912868e-30 -7.58310991e-32] [-3.79155495e-32 -7.58310991e-32 3.03324396e-30] [ 1.44079088e-30 2.27493297e-31 -5.99065683e-30] [-1.59956225e-30 7.81178403e-49 -6.06648793e-31] [ 6.44564342e-31 7.81178403e-49 -6.06648793e-31]] stress = [ 2.03736294e-10 2.03736294e-10 2.03736294e-10 5.92024366e-27 -6.55260401e-58 1.71847500e-58] energy per atom = -3.9884887108527955 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0