element(s): ['C', 'Fe'] AFLOW prototype label: A6B23_cF116_225_e_acfh Parameter names: ['a', 'x3', 'x4', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['10.1828', '0.72081922', '0.38072966', '0.16775501'] Parameter values for parameter set 1: ['10.9627', '0.72925845', '0.38428785', '0.1708761'] model name: EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.72081922 0. 0. ] [0. 0. 0. ] [0.25 0.25 0.25 ] [0.38072966 0.38072966 0.38072966] [0. 0.16775501 0.16775501]] spacegroup = 225 cell = [[10.1828, 0, 0], [0, 10.1828, 0], [0, 0, 10.1828]] ========================================= Step Time Energy fmax BFGS: 0 16:58:47 -456.921759 1.2486 BFGS: 1 16:58:47 -457.854238 1.0542 BFGS: 2 16:58:47 -459.917844 0.6304 BFGS: 3 16:58:47 -461.182355 0.6127 BFGS: 4 16:58:47 -461.304169 0.6322 BFGS: 5 16:58:47 -461.460014 0.6472 BFGS: 6 16:58:48 -461.484744 0.6514 BFGS: 7 16:58:48 -461.572390 0.6629 BFGS: 8 16:58:48 -461.649071 0.6687 BFGS: 9 16:58:48 -461.724449 0.6702 BFGS: 10 16:58:48 -461.800335 0.6683 BFGS: 11 16:58:48 -461.877236 0.6637 BFGS: 12 16:58:48 -461.955210 0.6572 BFGS: 13 16:58:48 -462.034144 0.6490 BFGS: 14 16:58:48 -462.113863 0.6395 BFGS: 15 16:58:48 -462.194165 0.6289 BFGS: 16 16:58:49 -462.274836 0.6173 BFGS: 17 16:58:49 -462.355659 0.6048 BFGS: 18 16:58:49 -462.436410 0.5916 BFGS: 19 16:58:49 -462.516866 0.5776 BFGS: 20 16:58:49 -462.596801 0.5630 BFGS: 21 16:58:49 -462.675990 0.5478 BFGS: 22 16:58:50 -462.754210 0.5320 BFGS: 23 16:58:50 -462.831243 0.5157 BFGS: 24 16:58:50 -462.906873 0.4989 BFGS: 25 16:58:50 -462.980896 0.4816 BFGS: 26 16:58:51 -463.053113 0.4638 BFGS: 27 16:58:52 -463.123336 0.4456 BFGS: 28 16:58:52 -463.191387 0.4270 BFGS: 29 16:58:52 -463.257097 0.4079 BFGS: 30 16:58:52 -463.320307 0.3885 BFGS: 31 16:58:52 -463.380870 0.3689 BFGS: 32 16:58:53 -463.438645 0.3520 BFGS: 33 16:58:53 -463.493501 0.3343 BFGS: 34 16:58:53 -463.545312 0.3156 BFGS: 35 16:58:53 -463.593952 0.2962 BFGS: 36 16:58:54 -463.639310 0.2759 BFGS: 37 16:58:54 -463.681282 0.2550 BFGS: 38 16:58:54 -463.719774 0.2334 BFGS: 39 16:58:55 -463.754693 0.2111 BFGS: 40 16:58:55 -463.785954 0.1882 BFGS: 41 16:58:56 -463.813474 0.1647 BFGS: 42 16:58:56 -463.837171 0.1407 BFGS: 43 16:58:56 -463.856962 0.1160 BFGS: 44 16:58:57 -463.872765 0.0908 BFGS: 45 16:58:57 -463.884493 0.0648 BFGS: 46 16:58:58 -463.892053 0.0382 BFGS: 47 16:58:58 -463.895335 0.0104 BFGS: 48 16:58:59 -463.895474 0.0028 BFGS: 49 16:58:59 -463.895477 0.0021 BFGS: 50 16:59:00 -463.895480 0.0002 BFGS: 51 16:59:00 -463.895480 0.0001 BFGS: 52 16:59:01 -463.895480 0.0000 BFGS: 53 16:59:01 -463.895480 0.0000 BFGS: 54 16:59:02 -463.895480 0.0000 BFGS: 55 16:59:02 -463.895480 0.0000 Minimization converged after 55 steps. Maximum force component: 3.542914608680359e-09 eV/Angstrom Maximum stress component: 8.027486134413392e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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', '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', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[7.32335697e-01 7.36821520e-35 0.00000000e+00] [2.67664303e-01 3.12290396e-36 4.19542494e-35] [1.00000000e+00 7.32335697e-01 6.16663235e-34] [1.00000000e+00 2.67664303e-01 0.00000000e+00] [1.00000000e+00 1.07916066e-33 7.32335697e-01] [1.00000000e+00 3.08331617e-34 2.67664303e-01] [7.32335697e-01 5.00000000e-01 5.00000000e-01] [2.67664303e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 2.32335697e-01 5.00000000e-01] [1.00000000e+00 7.67664303e-01 5.00000000e-01] [1.00000000e+00 5.00000000e-01 2.32335697e-01] [1.00000000e+00 5.00000000e-01 7.67664303e-01] [2.32335697e-01 0.00000000e+00 5.00000000e-01] [7.67664303e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 7.32335697e-01 5.00000000e-01] [5.00000000e-01 2.67664303e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 2.32335697e-01] [5.00000000e-01 4.62497426e-34 7.67664303e-01] [2.32335697e-01 5.00000000e-01 0.00000000e+00] [7.67664303e-01 5.00000000e-01 3.08331617e-34] [5.00000000e-01 2.32335697e-01 0.00000000e+00] [5.00000000e-01 7.67664303e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 7.32335697e-01] [5.00000000e-01 5.00000000e-01 2.67664303e-01] [1.00000000e+00 0.00000000e+00 0.00000000e+00] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [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] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [3.87730408e-01 3.87730408e-01 3.87730408e-01] [6.12269592e-01 6.12269592e-01 3.87730408e-01] [6.12269592e-01 3.87730408e-01 6.12269592e-01] [3.87730408e-01 6.12269592e-01 6.12269592e-01] [3.87730408e-01 3.87730408e-01 6.12269592e-01] [6.12269592e-01 6.12269592e-01 6.12269592e-01] [3.87730408e-01 6.12269592e-01 3.87730408e-01] [6.12269592e-01 3.87730408e-01 3.87730408e-01] [3.87730408e-01 8.87730408e-01 8.87730408e-01] [6.12269592e-01 1.12269592e-01 8.87730408e-01] [6.12269592e-01 8.87730408e-01 1.12269592e-01] [3.87730408e-01 1.12269592e-01 1.12269592e-01] [3.87730408e-01 8.87730408e-01 1.12269592e-01] [6.12269592e-01 1.12269592e-01 1.12269592e-01] [3.87730408e-01 1.12269592e-01 8.87730408e-01] [6.12269592e-01 8.87730408e-01 8.87730408e-01] [8.87730408e-01 3.87730408e-01 8.87730408e-01] [1.12269592e-01 6.12269592e-01 8.87730408e-01] [1.12269592e-01 3.87730408e-01 1.12269592e-01] [8.87730408e-01 6.12269592e-01 1.12269592e-01] [8.87730408e-01 3.87730408e-01 1.12269592e-01] [1.12269592e-01 6.12269592e-01 1.12269592e-01] [8.87730408e-01 6.12269592e-01 8.87730408e-01] [1.12269592e-01 3.87730408e-01 8.87730408e-01] [8.87730408e-01 8.87730408e-01 3.87730408e-01] [1.12269592e-01 1.12269592e-01 3.87730408e-01] [1.12269592e-01 8.87730408e-01 6.12269592e-01] [8.87730408e-01 1.12269592e-01 6.12269592e-01] [8.87730408e-01 8.87730408e-01 6.12269592e-01] [1.12269592e-01 1.12269592e-01 6.12269592e-01] [8.87730408e-01 1.12269592e-01 3.87730408e-01] [1.12269592e-01 8.87730408e-01 3.87730408e-01] [1.00000000e+00 1.72648110e-01 1.72648110e-01] [1.00000000e+00 8.27351890e-01 1.72648110e-01] [1.00000000e+00 1.72648110e-01 8.27351890e-01] [1.00000000e+00 8.27351890e-01 8.27351890e-01] [1.72648110e-01 0.00000000e+00 1.72648110e-01] [1.72648110e-01 0.00000000e+00 8.27351890e-01] [8.27351890e-01 0.00000000e+00 1.72648110e-01] [8.27351890e-01 0.00000000e+00 8.27351890e-01] [1.72648110e-01 1.72648110e-01 0.00000000e+00] [8.27351890e-01 1.72648110e-01 0.00000000e+00] [1.72648110e-01 8.27351890e-01 0.00000000e+00] [8.27351890e-01 8.27351890e-01 0.00000000e+00] [1.00000000e+00 6.72648110e-01 6.72648110e-01] [1.00000000e+00 3.27351890e-01 6.72648110e-01] [1.00000000e+00 6.72648110e-01 3.27351890e-01] [1.00000000e+00 3.27351890e-01 3.27351890e-01] [1.72648110e-01 5.00000000e-01 6.72648110e-01] [1.72648110e-01 5.00000000e-01 3.27351890e-01] [8.27351890e-01 5.00000000e-01 6.72648110e-01] [8.27351890e-01 5.00000000e-01 3.27351890e-01] [1.72648110e-01 6.72648110e-01 5.00000000e-01] [8.27351890e-01 6.72648110e-01 5.00000000e-01] [1.72648110e-01 3.27351890e-01 5.00000000e-01] [8.27351890e-01 3.27351890e-01 5.00000000e-01] [5.00000000e-01 1.72648110e-01 6.72648110e-01] [5.00000000e-01 8.27351890e-01 6.72648110e-01] [5.00000000e-01 1.72648110e-01 3.27351890e-01] [5.00000000e-01 8.27351890e-01 3.27351890e-01] [6.72648110e-01 1.07916066e-33 6.72648110e-01] [6.72648110e-01 6.93746139e-34 3.27351890e-01] [3.27351890e-01 9.24994852e-34 6.72648110e-01] [3.27351890e-01 2.31248713e-34 3.27351890e-01] [6.72648110e-01 1.72648110e-01 5.00000000e-01] [3.27351890e-01 1.72648110e-01 5.00000000e-01] [6.72648110e-01 8.27351890e-01 5.00000000e-01] [3.27351890e-01 8.27351890e-01 5.00000000e-01] [5.00000000e-01 6.72648110e-01 1.72648110e-01] [5.00000000e-01 3.27351890e-01 1.72648110e-01] [5.00000000e-01 6.72648110e-01 8.27351890e-01] [5.00000000e-01 3.27351890e-01 8.27351890e-01] [6.72648110e-01 5.00000000e-01 1.72648110e-01] [6.72648110e-01 5.00000000e-01 8.27351890e-01] [3.27351890e-01 5.00000000e-01 1.72648110e-01] [3.27351890e-01 5.00000000e-01 8.27351890e-01] [6.72648110e-01 6.72648110e-01 9.24994852e-34] [3.27351890e-01 6.72648110e-01 1.38749228e-33] [6.72648110e-01 3.27351890e-01 0.00000000e+00] [3.27351890e-01 3.27351890e-01 0.00000000e+00]] cellpar = Cell([[9.994070469338649, -2.518704296498447e-32, -1.8623167754044753e-31], [2.637215040508936e-32, 9.994070469338649, 1.473998701132252e-17], [-6.241755814327501e-32, 1.4739987011322424e-17, 9.994070469338649]]) forces = [[ 3.54291461e-09 -4.10621431e-32 1.74514108e-31] [-3.54291461e-09 4.10621431e-32 1.53983037e-31] [ 1.64248572e-31 3.54291461e-09 5.22530886e-27] [ 1.64248572e-31 -3.54291461e-09 -5.22526779e-27] [-2.21271282e-41 5.22552443e-27 3.54291461e-09] [ 2.21271282e-41 -5.22519594e-27 -3.54291461e-09] [ 3.54291461e-09 -8.92884839e-42 1.64248572e-31] [-3.54291461e-09 8.92884888e-42 1.64248573e-31] [ 1.64248572e-31 3.54291461e-09 5.22543204e-27] [ 1.64248572e-31 -3.54291461e-09 -5.22534992e-27] [-2.21271282e-41 5.22551417e-27 3.54291461e-09] [ 2.21271282e-41 -5.22518567e-27 -3.54291461e-09] [ 3.54291461e-09 4.10621431e-32 1.64248572e-31] [-3.54291461e-09 4.10621431e-32 1.64248573e-31] [ 1.84779644e-31 3.54291461e-09 5.22534992e-27] [ 1.43717501e-31 -3.54291461e-09 -5.22534992e-27] [-2.05310716e-32 5.22550390e-27 3.54291461e-09] [ 2.05310716e-32 -5.22517027e-27 -3.54291461e-09] [ 3.54291461e-09 -8.92884838e-42 1.74514108e-31] [-3.54291461e-09 8.92884886e-42 1.53983037e-31] [ 1.64248572e-31 3.54291461e-09 5.22547311e-27] [ 1.64248572e-31 -3.54291461e-09 -5.22530886e-27] [ 2.05310715e-32 5.22551417e-27 3.54291461e-09] [-2.05310715e-32 -5.22518567e-27 -3.54291461e-09] [ 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] [-6.57635886e-32 -1.02655358e-32 9.75225899e-32] [ 3.33629913e-32 -3.59293752e-32 1.43717501e-31] [-7.95579023e-32 1.53983037e-32 -2.10443483e-31] [ 3.65709712e-32 -2.05310716e-32 -2.05310716e-32] [-2.69470314e-32 3.07966073e-32 -5.38940628e-32] [ 7.69915183e-32 -9.75225899e-32 -2.63054354e-31] [ 6.67259826e-32 -3.84957592e-32 5.13276789e-32] [-5.13276789e-32 2.56638394e-33 7.95579023e-32] [-1.03722243e-09 -1.03722243e-09 -1.03722243e-09] [ 1.03722243e-09 1.03722243e-09 -1.03722243e-09] [ 1.03722243e-09 -1.03722243e-09 1.03722243e-09] [-1.03722243e-09 1.03722243e-09 1.03722243e-09] [-1.03722243e-09 -1.03722243e-09 1.03722243e-09] [ 1.03722243e-09 1.03722243e-09 1.03722243e-09] [-1.03722243e-09 1.03722243e-09 -1.03722243e-09] [ 1.03722243e-09 -1.03722243e-09 -1.03722243e-09] [-1.03722243e-09 -1.03722243e-09 -1.03722243e-09] [ 1.03722243e-09 1.03722243e-09 -1.03722243e-09] [ 1.03722243e-09 -1.03722243e-09 1.03722243e-09] [-1.03722243e-09 1.03722243e-09 1.03722243e-09] [-1.03722243e-09 -1.03722243e-09 1.03722243e-09] [ 1.03722243e-09 1.03722243e-09 1.03722243e-09] [-1.03722243e-09 1.03722243e-09 -1.03722243e-09] [ 1.03722243e-09 -1.03722243e-09 -1.03722243e-09] [-1.03722243e-09 -1.03722243e-09 -1.03722243e-09] [ 1.03722243e-09 1.03722243e-09 -1.03722243e-09] [ 1.03722243e-09 -1.03722243e-09 1.03722243e-09] [-1.03722243e-09 1.03722243e-09 1.03722243e-09] [-1.03722243e-09 -1.03722243e-09 1.03722243e-09] [ 1.03722243e-09 1.03722243e-09 1.03722243e-09] [-1.03722243e-09 1.03722243e-09 -1.03722243e-09] [ 1.03722243e-09 -1.03722243e-09 -1.03722243e-09] [-1.03722243e-09 -1.03722243e-09 -1.03722243e-09] [ 1.03722243e-09 1.03722243e-09 -1.03722243e-09] [ 1.03722243e-09 -1.03722243e-09 1.03722243e-09] [-1.03722243e-09 1.03722243e-09 1.03722243e-09] [-1.03722243e-09 -1.03722243e-09 1.03722243e-09] [ 1.03722243e-09 1.03722243e-09 1.03722243e-09] [-1.03722243e-09 1.03722243e-09 -1.03722243e-09] [ 1.03722243e-09 -1.03722243e-09 -1.03722243e-09] [ 4.10621431e-32 -2.06612420e-09 -2.06612420e-09] [ 4.10621431e-32 2.06612420e-09 -2.06612420e-09] [-1.83559407e-41 -2.06612420e-09 2.06612420e-09] [-7.45184751e-42 2.06612420e-09 2.06612420e-09] [-2.06612420e-09 -3.04723021e-27 -2.06612420e-09] [-2.06612420e-09 3.04720455e-27 2.06612420e-09] [ 2.06612420e-09 -3.04722251e-27 -2.06612420e-09] [ 2.06612420e-09 3.04726614e-27 2.06612420e-09] [-2.06612420e-09 -2.06612420e-09 -3.04721995e-27] [ 2.06612420e-09 -2.06612420e-09 -3.04726101e-27] [-2.06612420e-09 2.06612420e-09 3.04730207e-27] [ 2.06612420e-09 2.06612420e-09 3.04727127e-27] [-4.10621431e-32 -2.06612420e-09 -2.06612420e-09] [ 4.10621431e-32 2.06612420e-09 -2.06612420e-09] [-1.83559407e-41 -2.06612420e-09 2.06612420e-09] [-7.45184751e-42 2.06612420e-09 2.06612420e-09] [-2.06612420e-09 -3.04731234e-27 -2.06612420e-09] [-2.06612420e-09 3.04727127e-27 2.06612420e-09] [ 2.06612420e-09 -3.04718915e-27 -2.06612420e-09] [ 2.06612420e-09 3.04727127e-27 2.06612420e-09] [-2.06612420e-09 -2.06612420e-09 -3.04723021e-27] [ 2.06612420e-09 -2.06612420e-09 -3.04723021e-27] [-2.06612420e-09 2.06612420e-09 3.04727127e-27] [ 2.06612420e-09 2.06612420e-09 3.04731234e-27] [-4.10621431e-32 -2.06612420e-09 -2.06612420e-09] [ 3.07966074e-32 2.06612420e-09 -2.06612420e-09] [ 1.02655358e-32 -2.06612420e-09 2.06612420e-09] [ 1.02655358e-32 2.06612420e-09 2.06612420e-09] [-2.06612420e-09 -3.04732260e-27 -2.06612420e-09] [-2.06612420e-09 3.04726101e-27 2.06612420e-09] [ 2.06612420e-09 -3.04717888e-27 -2.06612420e-09] [ 2.06612420e-09 3.04729180e-27 2.06612420e-09] [-2.06612420e-09 -2.06612420e-09 -3.04720968e-27] [ 2.06612420e-09 -2.06612420e-09 -3.04725074e-27] [-2.06612420e-09 2.06612420e-09 3.04729180e-27] [ 2.06612420e-09 2.06612420e-09 3.04733287e-27] [ 3.59293752e-32 -2.06612420e-09 -2.06612420e-09] [ 3.07966074e-32 2.06612420e-09 -2.06612420e-09] [ 5.13276787e-33 -2.06612420e-09 2.06612420e-09] [ 1.53983037e-32 2.06612420e-09 2.06612420e-09] [-2.06612420e-09 -3.04723021e-27 -2.06612420e-09] [-2.06612420e-09 3.04729180e-27 2.06612420e-09] [ 2.06612420e-09 -3.04723021e-27 -2.06612420e-09] [ 2.06612420e-09 3.04725074e-27 2.06612420e-09] [-2.06612420e-09 -2.06612420e-09 -3.04724048e-27] [ 2.06612420e-09 -2.06612420e-09 -3.04724048e-27] [-2.06612420e-09 2.06612420e-09 3.04728154e-27] [ 2.06612420e-09 2.06612420e-09 3.04726101e-27]] stress = [-8.02748613e-12 -8.02748613e-12 -8.02748613e-12 -6.63945865e-30 2.05676368e-35 2.30320786e-51] energy per atom = -3.999098969376198 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.72925845 0. 0. ] [0. 0. 0. ] [0.25 0.25 0.25 ] [0.38428785 0.38428785 0.38428785] [0. 0.1708761 0.1708761 ]] spacegroup = 225 cell = [[10.9627, 0, 0], [0, 10.9627, 0], [0, 0, 10.9627]] ========================================= Step Time Energy fmax BFGS: 0 16:59:53 -424.168968 1.5195 BFGS: 1 16:59:54 -424.716819 1.5625 BFGS: 2 16:59:54 -426.894448 2.1091 BFGS: 3 16:59:54 -430.565757 2.9998 BFGS: 4 16:59:54 -435.095463 3.6926 BFGS: 5 16:59:55 -440.201914 4.0123 BFGS: 6 16:59:55 -445.250161 3.8165 BFGS: 7 16:59:55 -449.756792 3.2140 BFGS: 8 16:59:55 -453.271458 2.1623 BFGS: 9 16:59:56 -457.456308 9.4764 BFGS: 10 16:59:56 -464.504051 12.0336 BFGS: 11 16:59:56 -470.122445 9.6025 BFGS: 12 16:59:57 -472.447322 2.9310 BFGS: 13 16:59:58 -473.979770 2.3770 BFGS: 14 16:59:58 -475.366245 1.6877 BFGS: 15 16:59:59 -476.138993 1.2650 BFGS: 16 16:59:59 -476.492594 0.9964 BFGS: 17 17:00:00 -476.614301 0.7676 BFGS: 18 17:00:00 -476.665675 0.6686 BFGS: 19 17:00:00 -476.753179 0.5604 BFGS: 20 17:00:01 -476.843201 0.5700 BFGS: 21 17:00:01 -476.934271 0.6666 BFGS: 22 17:00:01 -477.024973 0.7464 BFGS: 23 17:00:02 -477.114426 0.7987 BFGS: 24 17:00:02 -477.202436 0.8437 BFGS: 25 17:00:02 -477.289019 0.8729 BFGS: 26 17:00:03 -477.374373 0.8980 BFGS: 27 17:00:03 -477.458641 0.9131 BFGS: 28 17:00:03 -477.541963 0.9248 BFGS: 29 17:00:03 -477.624387 0.9294 BFGS: 30 17:00:04 -477.705933 0.9309 BFGS: 31 17:00:04 -477.786559 0.9270 BFGS: 32 17:00:04 -477.866192 0.9199 BFGS: 33 17:00:04 -477.944724 0.9086 BFGS: 34 17:00:05 -478.022023 0.8942 BFGS: 35 17:00:05 -478.097938 0.8763 BFGS: 36 17:00:05 -478.172302 0.8555 BFGS: 37 17:00:06 -478.244938 0.8317 BFGS: 38 17:00:06 -478.315664 0.8053 BFGS: 39 17:00:06 -478.384299 0.7763 BFGS: 40 17:00:06 -478.450663 0.7450 BFGS: 41 17:00:06 -478.514585 0.7118 BFGS: 42 17:00:07 -478.575899 0.6765 BFGS: 43 17:00:07 -478.634440 0.6395 BFGS: 44 17:00:08 -478.690051 0.6008 BFGS: 45 17:00:08 -478.742584 0.5606 BFGS: 46 17:00:08 -478.791899 0.5192 BFGS: 47 17:00:08 -478.837891 0.4769 BFGS: 48 17:00:09 -478.880473 0.4340 BFGS: 49 17:00:09 -478.919571 0.3907 BFGS: 50 17:00:09 -478.955124 0.3471 BFGS: 51 17:00:09 -478.987080 0.3036 BFGS: 52 17:00:09 -479.015397 0.2602 BFGS: 53 17:00:10 -479.040016 0.2171 BFGS: 54 17:00:10 -479.060867 0.1743 BFGS: 55 17:00:10 -479.077862 0.1319 BFGS: 56 17:00:11 -479.090905 0.0903 BFGS: 57 17:00:11 -479.099895 0.0503 BFGS: 58 17:00:11 -479.104728 0.0136 BFGS: 59 17:00:12 -479.105589 0.0022 BFGS: 60 17:00:12 -479.105594 0.0023 BFGS: 61 17:00:12 -479.105604 0.0051 BFGS: 62 17:00:13 -479.105606 0.0031 BFGS: 63 17:00:13 -479.105607 0.0004 BFGS: 64 17:00:13 -479.105607 0.0000 BFGS: 65 17:00:14 -479.105607 0.0000 BFGS: 66 17:00:14 -479.105607 0.0000 BFGS: 67 17:00:14 -479.105607 0.0000 BFGS: 68 17:00:15 -479.105607 0.0000 Minimization converged after 68 steps. Maximum force component: 3.6096876465894622e-09 eV/Angstrom Maximum stress component: 6.355602572906854e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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', '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', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[6.81557405e-01 7.11712085e-35 0.00000000e+00] [3.18442595e-01 2.27927954e-34 4.06150690e-34] [1.00000000e+00 6.81557405e-01 8.96626808e-35] [1.00000000e+00 3.18442595e-01 2.24156702e-34] [1.00000000e+00 0.00000000e+00 6.81557405e-01] [1.00000000e+00 4.30380868e-34 3.18442595e-01] [6.81557405e-01 5.00000000e-01 5.00000000e-01] [3.18442595e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 1.81557405e-01 5.00000000e-01] [1.00000000e+00 8.18442595e-01 5.00000000e-01] [1.00000000e+00 5.00000000e-01 1.81557405e-01] [1.00000000e+00 5.00000000e-01 8.18442595e-01] [1.81557405e-01 5.37976085e-35 5.00000000e-01] [8.18442595e-01 2.33122970e-34 5.00000000e-01] [5.00000000e-01 6.81557405e-01 5.00000000e-01] [5.00000000e-01 3.18442595e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 1.81557405e-01] [5.00000000e-01 3.76583259e-34 8.18442595e-01] [1.81557405e-01 5.00000000e-01 0.00000000e+00] [8.18442595e-01 5.00000000e-01 3.67616991e-34] [5.00000000e-01 1.81557405e-01 8.51795467e-35] [5.00000000e-01 8.18442595e-01 1.07595217e-34] [5.00000000e-01 5.00000000e-01 6.81557405e-01] [5.00000000e-01 5.00000000e-01 3.18442595e-01] [1.00000000e+00 0.00000000e+00 0.00000000e+00] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.58650723e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.96626808e-36] [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] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [3.81585521e-01 3.81585521e-01 3.81585521e-01] [6.18414479e-01 6.18414479e-01 3.81585521e-01] [6.18414479e-01 3.81585521e-01 6.18414479e-01] [3.81585521e-01 6.18414479e-01 6.18414479e-01] [3.81585521e-01 3.81585521e-01 6.18414479e-01] [6.18414479e-01 6.18414479e-01 6.18414479e-01] [3.81585521e-01 6.18414479e-01 3.81585521e-01] [6.18414479e-01 3.81585521e-01 3.81585521e-01] [3.81585521e-01 8.81585521e-01 8.81585521e-01] [6.18414479e-01 1.18414479e-01 8.81585521e-01] [6.18414479e-01 8.81585521e-01 1.18414479e-01] [3.81585521e-01 1.18414479e-01 1.18414479e-01] [3.81585521e-01 8.81585521e-01 1.18414479e-01] [6.18414479e-01 1.18414479e-01 1.18414479e-01] [3.81585521e-01 1.18414479e-01 8.81585521e-01] [6.18414479e-01 8.81585521e-01 8.81585521e-01] [8.81585521e-01 3.81585521e-01 8.81585521e-01] [1.18414479e-01 6.18414479e-01 8.81585521e-01] [1.18414479e-01 3.81585521e-01 1.18414479e-01] [8.81585521e-01 6.18414479e-01 1.18414479e-01] [8.81585521e-01 3.81585521e-01 1.18414479e-01] [1.18414479e-01 6.18414479e-01 1.18414479e-01] [8.81585521e-01 6.18414479e-01 8.81585521e-01] [1.18414479e-01 3.81585521e-01 8.81585521e-01] [8.81585521e-01 8.81585521e-01 3.81585521e-01] [1.18414479e-01 1.18414479e-01 3.81585521e-01] [1.18414479e-01 8.81585521e-01 6.18414479e-01] [8.81585521e-01 1.18414479e-01 6.18414479e-01] [8.81585521e-01 8.81585521e-01 6.18414479e-01] [1.18414479e-01 1.18414479e-01 6.18414479e-01] [8.81585521e-01 1.18414479e-01 3.81585521e-01] [1.18414479e-01 8.81585521e-01 3.81585521e-01] [1.00000000e+00 1.70016646e-01 1.70016646e-01] [1.00000000e+00 8.29983354e-01 1.70016646e-01] [1.00000000e+00 1.70016646e-01 8.29983354e-01] [1.00000000e+00 8.29983354e-01 8.29983354e-01] [1.70016646e-01 0.00000000e+00 1.70016646e-01] [1.70016646e-01 0.00000000e+00 8.29983354e-01] [8.29983354e-01 1.79325362e-35 1.70016646e-01] [8.29983354e-01 0.00000000e+00 8.29983354e-01] [1.70016646e-01 1.70016646e-01 1.34494021e-35] [8.29983354e-01 1.70016646e-01 8.96626808e-36] [1.70016646e-01 8.29983354e-01 3.58650723e-35] [8.29983354e-01 8.29983354e-01 5.37976085e-35] [1.00000000e+00 6.70016646e-01 6.70016646e-01] [1.00000000e+00 3.29983354e-01 6.70016646e-01] [1.00000000e+00 6.70016646e-01 3.29983354e-01] [1.00000000e+00 3.29983354e-01 3.29983354e-01] [1.70016646e-01 5.00000000e-01 6.70016646e-01] [1.70016646e-01 5.00000000e-01 3.29983354e-01] [8.29983354e-01 5.00000000e-01 6.70016646e-01] [8.29983354e-01 5.00000000e-01 3.29983354e-01] [1.70016646e-01 6.70016646e-01 5.00000000e-01] [8.29983354e-01 6.70016646e-01 5.00000000e-01] [1.70016646e-01 3.29983354e-01 5.00000000e-01] [8.29983354e-01 3.29983354e-01 5.00000000e-01] [5.00000000e-01 1.70016646e-01 6.70016646e-01] [5.00000000e-01 8.29983354e-01 6.70016646e-01] [5.00000000e-01 1.70016646e-01 3.29983354e-01] [5.00000000e-01 8.29983354e-01 3.29983354e-01] [6.70016646e-01 8.96626808e-35 6.70016646e-01] [6.70016646e-01 3.58650723e-35 3.29983354e-01] [3.29983354e-01 8.96626808e-35 6.70016646e-01] [3.29983354e-01 2.68988042e-35 3.29983354e-01] [6.70016646e-01 1.70016646e-01 5.00000000e-01] [3.29983354e-01 1.70016646e-01 5.00000000e-01] [6.70016646e-01 8.29983354e-01 5.00000000e-01] [3.29983354e-01 8.29983354e-01 5.00000000e-01] [5.00000000e-01 6.70016646e-01 1.70016646e-01] [5.00000000e-01 3.29983354e-01 1.70016646e-01] [5.00000000e-01 6.70016646e-01 8.29983354e-01] [5.00000000e-01 3.29983354e-01 8.29983354e-01] [6.70016646e-01 5.00000000e-01 1.70016646e-01] [6.70016646e-01 5.00000000e-01 8.29983354e-01] [3.29983354e-01 5.00000000e-01 1.70016646e-01] [3.29983354e-01 5.00000000e-01 8.29983354e-01] [6.70016646e-01 6.70016646e-01 5.37976085e-35] [3.29983354e-01 6.70016646e-01 1.07595217e-34] [6.70016646e-01 3.29983354e-01 1.79325362e-35] [3.29983354e-01 3.29983354e-01 1.79325362e-35]] cellpar = Cell([[10.739863718111067, -8.87686851248621e-32, -3.4418954695900556e-32], [-4.4452318138128584e-32, 10.739863718111067, -1.6204047107822002e-18], [4.039133745792182e-32, -1.6204047107822435e-18, 10.739863718111067]]) forces = [[-3.60968765e-09 2.98353154e-41 2.82408620e-30] [ 3.60968765e-09 -2.98353154e-41 -2.82408620e-30] [ 2.11806465e-30 -3.60968765e-09 5.44620958e-28] [-7.06021551e-31 3.60968765e-09 -5.47445044e-28] [-1.35756017e-41 5.47445044e-28 -3.60968765e-09] [-3.53010776e-31 -5.50269130e-28 3.60968765e-09] [-3.60968765e-09 2.98353158e-41 1.15682730e-41] [ 3.60968765e-09 -2.98353154e-41 -2.82408620e-30] [ 2.11806465e-30 -3.60968765e-09 5.44620958e-28] [ 3.53010776e-31 3.60968765e-09 -5.44620958e-28] [-1.35756017e-41 5.44620958e-28 -3.60968765e-09] [ 1.35756017e-41 -5.50269130e-28 3.60968765e-09] [-3.60968765e-09 2.98353154e-41 2.82408620e-30] [ 3.60968765e-09 -2.98353154e-41 -2.82408620e-30] [ 1.49405046e-41 -3.60968765e-09 5.44620958e-28] [-1.49405046e-41 3.60968765e-09 -5.46033001e-28] [-1.35756017e-41 5.44620958e-28 -3.60968765e-09] [ 1.35756017e-41 -5.50269130e-28 3.60968765e-09] [-3.60968765e-09 2.98353158e-41 1.15682730e-41] [ 3.60968765e-09 -2.98353154e-41 -2.82408620e-30] [ 2.82408620e-30 -3.60968765e-09 5.44620958e-28] [-1.49405046e-41 3.60968765e-09 -5.44620958e-28] [-1.35756017e-41 5.47445044e-28 -3.60968765e-09] [ 1.35756017e-41 -5.48857087e-28 3.60968765e-09] [ 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] [ 1.21347454e-31 7.50147898e-31 1.01180335e-30] [-9.43200666e-31 -1.21347454e-31 6.71547843e-31] [ 5.79158304e-31 7.06021551e-31 -2.42694908e-31] [-4.85389816e-31 8.41158489e-32 -1.13625343e-30] [ 4.35747676e-31 -2.86821255e-31 -4.41263470e-31] [-4.63326643e-31 -7.68074227e-31 -1.26863247e-30] [-7.39116311e-31 -8.79769042e-31 -5.01937197e-31] [ 1.08661129e-30 -1.32379041e-31 1.26311668e-30] [ 2.34702685e-09 2.34702685e-09 2.34702685e-09] [-2.34702685e-09 -2.34702685e-09 2.34702685e-09] [-2.34702685e-09 2.34702685e-09 -2.34702685e-09] [ 2.34702685e-09 -2.34702685e-09 -2.34702685e-09] [ 2.34702685e-09 2.34702685e-09 -2.34702685e-09] [-2.34702685e-09 -2.34702685e-09 -2.34702685e-09] [ 2.34702685e-09 -2.34702685e-09 2.34702685e-09] [-2.34702685e-09 2.34702685e-09 2.34702685e-09] [ 2.34702685e-09 2.34702685e-09 2.34702685e-09] [-2.34702685e-09 -2.34702685e-09 2.34702685e-09] [-2.34702685e-09 2.34702685e-09 -2.34702685e-09] [ 2.34702685e-09 -2.34702685e-09 -2.34702685e-09] [ 2.34702685e-09 2.34702685e-09 -2.34702685e-09] [-2.34702685e-09 -2.34702685e-09 -2.34702685e-09] [ 2.34702685e-09 -2.34702685e-09 2.34702685e-09] [-2.34702685e-09 2.34702685e-09 2.34702685e-09] [ 2.34702685e-09 2.34702685e-09 2.34702685e-09] [-2.34702685e-09 -2.34702685e-09 2.34702685e-09] [-2.34702685e-09 2.34702685e-09 -2.34702685e-09] [ 2.34702685e-09 -2.34702685e-09 -2.34702685e-09] [ 2.34702685e-09 2.34702685e-09 -2.34702685e-09] [-2.34702685e-09 -2.34702685e-09 -2.34702685e-09] [ 2.34702685e-09 -2.34702685e-09 2.34702685e-09] [-2.34702685e-09 2.34702685e-09 2.34702685e-09] [ 2.34702685e-09 2.34702685e-09 2.34702685e-09] [-2.34702685e-09 -2.34702685e-09 2.34702685e-09] [-2.34702685e-09 2.34702685e-09 -2.34702685e-09] [ 2.34702685e-09 -2.34702685e-09 -2.34702685e-09] [ 2.34702685e-09 2.34702685e-09 -2.34702685e-09] [-2.34702685e-09 -2.34702685e-09 -2.34702685e-09] [ 2.34702685e-09 -2.34702685e-09 2.34702685e-09] [-2.34702685e-09 2.34702685e-09 2.34702685e-09] [-5.51579337e-33 -2.14869584e-10 -2.14869584e-10] [-1.69744435e-42 2.14869584e-10 -2.14869584e-10] [ 1.69744435e-42 -2.14869584e-10 2.14869584e-10] [-8.12469554e-44 2.14869584e-10 2.14869584e-10] [-2.14869584e-10 3.24079725e-29 -2.14869584e-10] [-2.14869584e-10 -3.23969409e-29 2.14869584e-10] [ 2.14869584e-10 3.24190041e-29 -2.14869584e-10] [ 2.14869584e-10 -3.24190041e-29 2.14869584e-10] [-2.14869584e-10 -2.14869584e-10 3.24024567e-29] [ 2.14869584e-10 -2.14869584e-10 3.24465830e-29] [-2.14869584e-10 2.14869584e-10 -3.24190041e-29] [ 2.14869584e-10 2.14869584e-10 -3.24190041e-29] [-1.10315867e-32 -2.14869584e-10 -2.14869584e-10] [ 5.51579337e-33 2.14869584e-10 -2.14869584e-10] [ 1.10315867e-32 -2.14869584e-10 2.14869584e-10] [ 2.20631735e-32 2.14869584e-10 2.14869584e-10] [-2.14869584e-10 3.23969409e-29 -2.14869584e-10] [-2.14869584e-10 -3.23969409e-29 2.14869584e-10] [ 2.14869584e-10 3.24190041e-29 -2.14869584e-10] [ 2.14869584e-10 -3.24190041e-29 2.14869584e-10] [-2.14869584e-10 -2.14869584e-10 3.24300357e-29] [ 2.14869584e-10 -2.14869584e-10 3.24410672e-29] [-2.14869584e-10 2.14869584e-10 -3.24190041e-29] [ 2.14869584e-10 2.14869584e-10 -3.24190041e-29] [-5.51579337e-33 -2.14869584e-10 -2.14869584e-10] [ 5.51579337e-33 2.14869584e-10 -2.14869584e-10] [ 5.51579337e-33 -2.14869584e-10 2.14869584e-10] [-8.12469554e-44 2.14869584e-10 2.14869584e-10] [-2.14869584e-10 3.23969409e-29 -2.14869584e-10] [-2.14869584e-10 -3.23969409e-29 2.14869584e-10] [ 2.14869584e-10 3.24190041e-29 -2.14869584e-10] [ 2.14869584e-10 -3.24190041e-29 2.14869584e-10] [-2.14869584e-10 -2.14869584e-10 3.24024567e-29] [ 2.14869584e-10 -2.14869584e-10 3.24520988e-29] [-2.14869584e-10 2.14869584e-10 -3.24190041e-29] [ 2.14869584e-10 2.14869584e-10 -3.24190041e-29] [-2.20631735e-32 -2.14869584e-10 -2.14869584e-10] [-1.69744435e-42 2.14869584e-10 -2.14869584e-10] [ 1.69744435e-42 -2.14869584e-10 2.14869584e-10] [ 5.51579337e-33 2.14869584e-10 2.14869584e-10] [-2.14869584e-10 3.24024567e-29 -2.14869584e-10] [-2.14869584e-10 -3.23969409e-29 2.14869584e-10] [ 2.14869584e-10 3.24134883e-29 -2.14869584e-10] [ 2.14869584e-10 -3.24190041e-29 2.14869584e-10] [-2.14869584e-10 -2.14869584e-10 3.24079725e-29] [ 2.14869584e-10 -2.14869584e-10 3.24355515e-29] [-2.14869584e-10 2.14869584e-10 -3.24190041e-29] [ 2.14869584e-10 2.14869584e-10 -3.24190041e-29]] stress = [ 6.35560257e-11 6.35560257e-11 6.35560257e-11 9.06508360e-28 -2.27972068e-33 -2.64601573e-50] energy per atom = -4.130220746725795 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1