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 16:02:53 -251.457572 1.212179 BFGS: 1 16:02:53 -251.520330 1.203888 BFGS: 2 16:02:53 -251.699107 1.179763 BFGS: 3 16:02:54 -251.874243 1.155339 BFGS: 4 16:02:55 -252.045695 1.130645 BFGS: 5 16:02:55 -252.213423 1.105678 BFGS: 6 16:02:56 -252.377381 1.080365 BFGS: 7 16:02:56 -252.537513 1.054668 BFGS: 8 16:02:56 -252.693762 1.028589 BFGS: 9 16:02:56 -252.846072 1.002133 BFGS: 10 16:02:56 -252.994382 0.975271 BFGS: 11 16:02:57 -253.138632 0.947999 BFGS: 12 16:02:57 -253.278762 0.920325 BFGS: 13 16:02:58 -253.414709 0.892240 BFGS: 14 16:02:58 -253.546413 0.863740 BFGS: 15 16:02:59 -253.673810 0.834818 BFGS: 16 16:02:59 -253.796837 0.805471 BFGS: 17 16:03:00 -253.915430 0.775696 BFGS: 18 16:03:00 -254.029524 0.745484 BFGS: 19 16:03:00 -254.139053 0.714833 BFGS: 20 16:03:01 -254.243952 0.683738 BFGS: 21 16:03:01 -254.344152 0.652193 BFGS: 22 16:03:01 -254.439587 0.620192 BFGS: 23 16:03:02 -254.530187 0.587733 BFGS: 24 16:03:02 -254.615883 0.554808 BFGS: 25 16:03:03 -254.696606 0.521413 BFGS: 26 16:03:03 -254.772284 0.487544 BFGS: 27 16:03:04 -254.842845 0.453192 BFGS: 28 16:03:05 -254.908217 0.418355 BFGS: 29 16:03:05 -254.968327 0.383028 BFGS: 30 16:03:06 -255.023100 0.347202 BFGS: 31 16:03:07 -255.072462 0.310873 BFGS: 32 16:03:07 -255.116337 0.274039 BFGS: 33 16:03:07 -255.154648 0.236688 BFGS: 34 16:03:07 -255.187318 0.198819 BFGS: 35 16:03:08 -255.214268 0.160426 BFGS: 36 16:03:08 -255.235419 0.121500 BFGS: 37 16:03:09 -255.250691 0.082038 BFGS: 38 16:03:09 -255.260003 0.042034 BFGS: 39 16:03:10 -255.263273 0.001480 BFGS: 40 16:03:10 -255.263277 0.000010 BFGS: 41 16:03:11 -255.263277 0.000000 Minimization converged after 41 steps. Maximum force component: 4.625697043114309e-30 eV/Angstrom Maximum stress component: 2.0373634109013287e-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 1.41234863e-33 8.21730110e-33] [5.00000000e-01 5.13401866e-33 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 9.89237742e-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] [6.41976648e-34 5.00000000e-01 4.25747889e-33] [5.00000000e-01 2.24691827e-33 1.10419983e-32] [0.00000000e+00 1.87829951e-33 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 1.22715568e-32 2.50000000e-01] [3.75000000e-01 1.66959956e-33 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 8.13929787e-33] [7.50000000e-01 3.75000000e-01 1.82612452e-32] [2.50000000e-01 8.75000000e-01 5.00000000e-01] [7.50000000e-01 6.25000000e-01 5.00000000e-01] [1.76541152e-32 2.50000000e-01 1.25000000e-01] [3.01715710e-33 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 1.07271772e-32 7.50000000e-01] [6.25000000e-01 0.00000000e+00 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 1.18541569e-32] [2.50000000e-01 6.25000000e-01 0.00000000e+00] [7.50000000e-01 1.25000000e-01 5.00000000e-01] [2.50000000e-01 3.75000000e-01 5.00000000e-01] [7.06040406e-34 7.50000000e-01 8.75000000e-01] [0.00000000e+00 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 1.04349973e-33 2.50000000e-01] [1.25000000e-01 0.00000000e+00 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 4.17399891e-34] [7.50000000e-01 1.25000000e-01 0.00000000e+00] [2.50000000e-01 6.25000000e-01 5.00000000e-01] [7.50000000e-01 8.75000000e-01 5.00000000e-01] [3.78777947e-33 2.50000000e-01 3.75000000e-01] [5.39261184e-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 9.89237742e-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] [3.72345642e-33 2.50000000e-01 8.75000000e-01] [5.00000000e-01 2.50000000e-01 1.25000000e-01] [0.00000000e+00 7.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 3.75000000e-01]] cellpar = Cell([[9.228224471886374, 3.818837445353577e-32, 1.2975544609861009e-32], [4.0799130721799483e-32, 9.228224471886374, 3.5310951547877475e-18], [-1.736785787878019e-32, 3.531095154787771e-18, 9.228224471886374]]) forces = [[ 3.03324396e-31 -1.51662198e-30 -2.19910187e-30] [-6.06648793e-31 -1.59245308e-30 -3.63989276e-30] [-5.45036025e-32 9.85804288e-31 -2.50242627e-30] [ 3.92345509e-63 7.58310991e-31 -3.03324396e-31] [ 2.35076407e-30 -1.51662198e-30 -2.12327077e-30] [ 2.12327077e-30 7.58310991e-31 3.03324396e-30] [-3.03324396e-30 -1.51662198e-30 3.03324396e-31] [-1.59245308e-30 -1.51662198e-30 -4.62569704e-30] [-7.58310991e-31 2.84366622e-31 9.09973189e-31] [-7.96226540e-31 1.51662198e-30 -2.12327077e-30] [ 2.42659517e-30 -9.09973189e-31 1.59245308e-30] [-2.12327077e-30 -2.57825737e-30 1.71567862e-30] [-2.72991957e-30 -3.33656836e-30 2.72991957e-30] [-1.21329759e-30 6.06648793e-31 3.03324396e-31] [ 3.03324396e-31 -3.03324396e-31 -1.97160858e-30] [ 3.33656836e-30 1.51662198e-30 1.51662198e-30] [-9.09973189e-31 7.58310991e-32 -6.06648793e-31] [-1.30808646e-30 7.58310991e-31 4.54986594e-31] [ 3.03324396e-30 1.51662198e-31 5.80321442e-50] [-6.06648793e-31 3.03324396e-31 -7.58310991e-32] [ 1.30704519e-63 3.60197721e-31 1.51662198e-31] [ 7.58310991e-31 -6.06648793e-31 4.54986594e-31] [ 5.30817693e-31 -3.03324396e-30 1.51662198e-31] [ 4.54986594e-31 3.79155495e-31 1.89577748e-31] [ 6.06648793e-31 7.58310991e-32 2.90160721e-50] [ 7.58310991e-31 -3.79155495e-31 2.04743967e-30] [ 1.51662198e-31 3.03324396e-31 -1.13746649e-31] [ 3.79155495e-31 -1.51662198e-31 3.03324396e-31] [-5.30817693e-31 -3.79155495e-31 3.22282171e-31] [ 1.21329759e-30 1.88604469e-49 4.92902144e-31] [ 1.36495978e-30 -6.06648793e-31 1.21329759e-30] [-9.09973189e-31 -9.47888738e-31 2.50242627e-30] [ 3.60197721e-31 -1.59588396e-49 -4.17071045e-31] [ 3.57827999e-31 -7.58310991e-32 1.13746649e-31] [-1.85784022e-64 1.51662198e-31 4.54986594e-31] [ 1.21329759e-30 1.81994638e-30 -9.09973189e-31] [ 1.89577748e-31 3.03324396e-31 9.09973189e-31] [ 7.58310991e-32 5.30817693e-31 2.03112505e-49] [-6.30346011e-31 1.25121313e-30 3.03324396e-31] [-9.47888738e-31 2.65408847e-30 1.51662198e-31] [-3.03324396e-31 7.58310991e-32 -3.79155495e-31] [-7.96226540e-31 -7.58310991e-32 -3.79155495e-31] [ 2.12327077e-30 -1.13746649e-31 2.46451072e-31] [-3.03324396e-31 6.06648793e-31 7.58310991e-32] [ 2.27493297e-31 8.34142090e-31 1.13746649e-31] [ 2.27493297e-31 -7.58310991e-31 -7.58310991e-32] [-1.51662198e-31 9.09973189e-31 -7.58310991e-32] [ 7.58310991e-32 -3.03324396e-31 2.65408847e-31] [-5.30817693e-31 -2.27493297e-31 1.06163539e-30] [ 3.79155495e-32 5.68733243e-32 1.21329759e-30] [-3.79155495e-32 2.27493297e-31 8.34142090e-31] [ 2.65408847e-31 -1.13746649e-31 -1.51662198e-31] [-3.31761058e-31 3.03324396e-30 -7.58310991e-32] [-4.54986594e-31 -4.54986594e-31 7.58310991e-32] [ 1.86317726e-62 4.24654155e-30 7.58310991e-32] [ 1.22544007e-62 2.72991957e-30 -9.83434566e-32] [-2.72991957e-30 -5.30817693e-31 -7.58310991e-32] [ 3.33656836e-30 3.98113270e-31 -1.27964980e-31] [-2.12327077e-30 -2.08535522e-31 1.51662198e-31] [ 9.09973189e-31 -4.02852714e-32 7.58310991e-32] [ 1.89577748e-31 -1.51662198e-31 4.24654155e-30] [-5.49775468e-31 3.03324396e-31 2.95741286e-30] [ 1.13746649e-31 -1.13746649e-31 3.18490616e-30] [-1.18486092e-31 -1.89577748e-31 -3.03324396e-31]] stress = [ 2.03736341e-10 2.03736341e-10 2.03736341e-10 -5.53097359e-27 0.00000000e+00 2.28965954e-59] energy per atom = -3.9884887108527978 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0