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 16:49:42 -456.921759 1.248630 BFGS: 1 16:49:42 -457.854238 1.054211 BFGS: 2 16:49:43 -459.917844 0.630412 BFGS: 3 16:49:43 -461.182355 0.612727 BFGS: 4 16:49:44 -461.304169 0.632161 BFGS: 5 16:49:45 -461.460014 0.647175 BFGS: 6 16:49:46 -461.484744 0.651375 BFGS: 7 16:49:47 -461.572390 0.662924 BFGS: 8 16:49:48 -461.649071 0.668664 BFGS: 9 16:49:51 -461.724449 0.670239 BFGS: 10 16:49:53 -461.800335 0.668298 BFGS: 11 16:49:54 -461.877236 0.663746 BFGS: 12 16:49:57 -461.955210 0.657186 BFGS: 13 16:49:58 -462.034144 0.649020 BFGS: 14 16:50:00 -462.113863 0.639524 BFGS: 15 16:50:02 -462.194165 0.628900 BFGS: 16 16:50:05 -462.274836 0.617299 BFGS: 17 16:50:08 -462.355659 0.604828 BFGS: 18 16:50:11 -462.436410 0.591579 BFGS: 19 16:50:14 -462.516866 0.577619 BFGS: 20 16:50:17 -462.596801 0.563009 BFGS: 21 16:50:19 -462.675990 0.547790 BFGS: 22 16:50:23 -462.754210 0.532006 BFGS: 23 16:50:26 -462.831243 0.515689 BFGS: 24 16:50:30 -462.906873 0.498868 BFGS: 25 16:50:35 -462.980896 0.481566 BFGS: 26 16:50:39 -463.053113 0.463805 BFGS: 27 16:50:41 -463.123336 0.445602 BFGS: 28 16:50:45 -463.191387 0.426974 BFGS: 29 16:50:49 -463.257097 0.407935 BFGS: 30 16:50:52 -463.320307 0.388495 BFGS: 31 16:50:53 -463.380870 0.368915 BFGS: 32 16:50:56 -463.438645 0.352038 BFGS: 33 16:50:59 -463.493501 0.334261 BFGS: 34 16:51:01 -463.545312 0.315629 BFGS: 35 16:51:05 -463.593952 0.296170 BFGS: 36 16:51:06 -463.639310 0.275938 BFGS: 37 16:51:06 -463.681282 0.254985 BFGS: 38 16:51:07 -463.719774 0.233353 BFGS: 39 16:51:07 -463.754693 0.211081 BFGS: 40 16:51:08 -463.785954 0.188197 BFGS: 41 16:51:10 -463.813474 0.164720 BFGS: 42 16:51:12 -463.837171 0.140662 BFGS: 43 16:51:14 -463.856962 0.116016 BFGS: 44 16:51:16 -463.872765 0.090762 BFGS: 45 16:51:18 -463.884493 0.064848 BFGS: 46 16:51:20 -463.892053 0.038166 BFGS: 47 16:51:22 -463.895335 0.010407 BFGS: 48 16:51:24 -463.895474 0.002828 BFGS: 49 16:51:26 -463.895477 0.002148 BFGS: 50 16:51:29 -463.895480 0.000204 BFGS: 51 16:51:32 -463.895480 0.000084 BFGS: 52 16:51:34 -463.895480 0.000013 BFGS: 53 16:51:36 -463.895480 0.000004 BFGS: 54 16:51:38 -463.895480 0.000000 BFGS: 55 16:51:41 -463.895480 0.000000 Minimization converged after 55 steps. Maximum force component: 3.5429035619612605e-09 eV/Angstrom Maximum stress component: 8.02777100598344e-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 0.00000000e+00 9.52727515e-36] [2.67664303e-01 2.12333133e-35 0.00000000e+00] [1.00000000e+00 7.32335697e-01 1.15624356e-34] [1.00000000e+00 2.67664303e-01 7.70829043e-35] [1.00000000e+00 2.31248713e-34 7.32335697e-01] [1.00000000e+00 1.15624356e-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 3.08331617e-34 5.00000000e-01] [7.67664303e-01 2.69790165e-34 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 6.93746139e-34 7.67664303e-01] [2.32335697e-01 5.00000000e-01 7.70829043e-35] [7.67664303e-01 5.00000000e-01 1.92707261e-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 3.04038448e-65 1.82423069e-64] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.46873069e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.70829043e-35] [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 1.63801172e-34 1.72648110e-01] [1.72648110e-01 1.54165809e-34 8.27351890e-01] [8.27351890e-01 1.92707261e-35 1.72648110e-01] [8.27351890e-01 1.54165809e-34 8.27351890e-01] [1.72648110e-01 1.72648110e-01 2.89060891e-35] [8.27351890e-01 1.72648110e-01 8.67182674e-35] [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 1.15624356e-34 6.72648110e-01] [6.72648110e-01 1.34895083e-34 3.27351890e-01] [3.27351890e-01 1.92707261e-34 6.72648110e-01] [3.27351890e-01 1.34895083e-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 0.00000000e+00] [3.27351890e-01 6.72648110e-01 0.00000000e+00] [6.72648110e-01 3.27351890e-01 9.63536304e-35] [3.27351890e-01 3.27351890e-01 1.15624356e-34]] cellpar = Cell([[9.994070469338649, -1.773693451530008e-32, 1.979943648438118e-32], [-3.715577200612667e-32, 9.994070469338649, -4.35053138761001e-18], [-1.8909383690852502e-32, -4.350531387609967e-18, 9.994070469338649]]) forces = [[ 3.54290356e-09 4.10621431e-32 7.01891127e-42] [-3.54290356e-09 6.28775321e-42 -4.10621431e-32] [-1.31717419e-41 3.54290356e-09 -1.54222474e-27] [-1.23186429e-31 -3.54290356e-09 1.54228634e-27] [ 4.10621431e-32 -1.54226581e-27 3.54290356e-09] [ 6.70338708e-42 1.54214262e-27 -3.54290356e-09] [ 3.54290356e-09 -6.28775324e-42 1.23186429e-31] [-3.54290356e-09 6.28775324e-42 -1.23186429e-31] [ 1.23186429e-31 3.54290356e-09 -1.54226581e-27] [-4.10621431e-32 -3.54290356e-09 1.54226581e-27] [-6.70338708e-42 -1.54214262e-27 3.54290356e-09] [ 6.70338708e-42 1.54214262e-27 -3.54290356e-09] [ 3.54290356e-09 -6.28775319e-42 7.01891129e-42] [-3.54290356e-09 4.10621431e-32 -1.23186429e-31] [ 1.23186429e-31 3.54290356e-09 -1.54222474e-27] [-1.23186429e-31 -3.54290356e-09 1.54228634e-27] [-6.70338708e-42 -1.54219395e-27 3.54290356e-09] [ 6.70338708e-42 1.54222474e-27 -3.54290356e-09] [ 3.54290356e-09 4.10621431e-32 8.21242862e-32] [-3.54290356e-09 6.28775320e-42 -2.05310716e-32] [ 2.05310715e-32 3.54290356e-09 -1.54226581e-27] [-1.02655358e-31 -3.54290356e-09 1.54226581e-27] [ 4.10621431e-32 -1.54226581e-27 3.54290356e-09] [ 2.05310716e-32 1.54214262e-27 -3.54290356e-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] [ 1.02655358e-31 9.75225899e-31 -4.38851654e-31] [ 1.74514108e-31 -8.66154581e-31 2.09160291e-31] [ 2.54072010e-31 1.06761572e-30 -2.05310716e-32] [ 9.23898220e-32 -1.08558041e-30 -3.79824824e-31] [-2.25841787e-31 9.23898220e-31 -3.28497145e-31] [ 8.21242862e-32 -9.72659515e-31 2.15576251e-31] [-2.05310716e-32 -1.05221742e-30 -2.92567770e-31] [-4.15754199e-31 7.49384112e-31 6.14648955e-31] [-1.03722648e-09 -1.03722648e-09 -1.03722648e-09] [ 1.03722648e-09 1.03722648e-09 -1.03722648e-09] [ 1.03722648e-09 -1.03722648e-09 1.03722648e-09] [-1.03722648e-09 1.03722648e-09 1.03722648e-09] [-1.03722648e-09 -1.03722648e-09 1.03722648e-09] [ 1.03722648e-09 1.03722648e-09 1.03722648e-09] [-1.03722648e-09 1.03722648e-09 -1.03722648e-09] [ 1.03722648e-09 -1.03722648e-09 -1.03722648e-09] [-1.03722648e-09 -1.03722648e-09 -1.03722648e-09] [ 1.03722648e-09 1.03722648e-09 -1.03722648e-09] [ 1.03722648e-09 -1.03722648e-09 1.03722648e-09] [-1.03722648e-09 1.03722648e-09 1.03722648e-09] [-1.03722648e-09 -1.03722648e-09 1.03722648e-09] [ 1.03722648e-09 1.03722648e-09 1.03722648e-09] [-1.03722648e-09 1.03722648e-09 -1.03722648e-09] [ 1.03722648e-09 -1.03722648e-09 -1.03722648e-09] [-1.03722648e-09 -1.03722648e-09 -1.03722648e-09] [ 1.03722648e-09 1.03722648e-09 -1.03722648e-09] [ 1.03722648e-09 -1.03722648e-09 1.03722648e-09] [-1.03722648e-09 1.03722648e-09 1.03722648e-09] [-1.03722648e-09 -1.03722648e-09 1.03722648e-09] [ 1.03722648e-09 1.03722648e-09 1.03722648e-09] [-1.03722648e-09 1.03722648e-09 -1.03722648e-09] [ 1.03722648e-09 -1.03722648e-09 -1.03722648e-09] [-1.03722648e-09 -1.03722648e-09 -1.03722648e-09] [ 1.03722648e-09 1.03722648e-09 -1.03722648e-09] [ 1.03722648e-09 -1.03722648e-09 1.03722648e-09] [-1.03722648e-09 1.03722648e-09 1.03722648e-09] [-1.03722648e-09 -1.03722648e-09 1.03722648e-09] [ 1.03722648e-09 1.03722648e-09 1.03722648e-09] [-1.03722648e-09 1.03722648e-09 -1.03722648e-09] [ 1.03722648e-09 -1.03722648e-09 -1.03722648e-09] [ 1.02655358e-32 -2.06610413e-09 -2.06610413e-09] [ 1.02655358e-32 2.06610413e-09 -2.06610413e-09] [ 3.77213053e-42 -2.06610413e-09 2.06610413e-09] [ 1.02655358e-32 2.06610413e-09 2.06610413e-09] [-2.06610413e-09 8.99418921e-28 -2.06610413e-09] [-2.06610413e-09 -8.99398390e-28 2.06610413e-09] [ 2.06610413e-09 8.99388124e-28 -2.06610413e-09] [ 2.06610413e-09 -8.99388124e-28 2.06610413e-09] [-2.06610413e-09 -2.06610413e-09 8.99424054e-28] [ 2.06610413e-09 -2.06610413e-09 8.99382992e-28] [-2.06610413e-09 2.06610413e-09 -8.99418921e-28] [ 2.06610413e-09 2.06610413e-09 -8.99377859e-28] [ 2.05310716e-32 -2.06610413e-09 -2.06610413e-09] [ 1.02655358e-32 2.06610413e-09 -2.06610413e-09] [-1.02655358e-32 -2.06610413e-09 2.06610413e-09] [ 2.05310715e-32 2.06610413e-09 2.06610413e-09] [-2.06610413e-09 8.99408655e-28 -2.06610413e-09] [-2.06610413e-09 -8.99388124e-28 2.06610413e-09] [ 2.06610413e-09 8.99377859e-28 -2.06610413e-09] [ 2.06610413e-09 -8.99398390e-28 2.06610413e-09] [-2.06610413e-09 -2.06610413e-09 8.99418921e-28] [ 2.06610413e-09 -2.06610413e-09 8.99388124e-28] [-2.06610413e-09 2.06610413e-09 -8.99398390e-28] [ 2.06610413e-09 2.06610413e-09 -8.99408655e-28] [ 2.05310716e-32 -2.06610413e-09 -2.06610413e-09] [ 5.13276789e-33 2.06610413e-09 -2.06610413e-09] [-1.02655358e-32 -2.06610413e-09 2.06610413e-09] [ 1.53983037e-32 2.06610413e-09 2.06610413e-09] [-2.06610413e-09 8.99429186e-28 -2.06610413e-09] [-2.06610413e-09 -8.99408655e-28 2.06610413e-09] [ 2.06610413e-09 8.99377859e-28 -2.06610413e-09] [ 2.06610413e-09 -8.99377859e-28 2.06610413e-09] [-2.06610413e-09 -2.06610413e-09 8.99418921e-28] [ 2.06610413e-09 -2.06610413e-09 8.99388124e-28] [-2.06610413e-09 2.06610413e-09 -8.99398390e-28] [ 2.06610413e-09 2.06610413e-09 -8.99388124e-28] [ 1.02655358e-32 -2.06610413e-09 -2.06610413e-09] [ 1.53983037e-32 2.06610413e-09 -2.06610413e-09] [ 3.77213053e-42 -2.06610413e-09 2.06610413e-09] [ 2.05310715e-32 2.06610413e-09 2.06610413e-09] [-2.06610413e-09 8.99408655e-28 -2.06610413e-09] [-2.06610413e-09 -8.99408655e-28 2.06610413e-09] [ 2.06610413e-09 8.99388124e-28 -2.06610413e-09] [ 2.06610413e-09 -8.99408655e-28 2.06610413e-09] [-2.06610413e-09 -2.06610413e-09 8.99439452e-28] [ 2.06610413e-09 -2.06610413e-09 8.99398390e-28] [-2.06610413e-09 2.06610413e-09 -8.99408655e-28] [ 2.06610413e-09 2.06610413e-09 -8.99388124e-28]] stress = [-8.02777101e-12 -8.02777101e-12 -8.02777101e-12 -2.77561633e-29 1.64541094e-34 2.55824510e-53] energy per atom = -3.9990989693761674 =============================================== ==== 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 16:52:23 -424.168968 1.519458 BFGS: 1 16:52:23 -424.716819 1.562549 BFGS: 2 16:52:25 -426.894448 2.109111 BFGS: 3 16:52:26 -430.565757 2.999752 BFGS: 4 16:52:26 -435.095463 3.692604 BFGS: 5 16:52:27 -440.201914 4.012329 BFGS: 6 16:52:28 -445.250161 3.816522 BFGS: 7 16:52:29 -449.756792 3.214038 BFGS: 8 16:52:30 -453.271458 2.162345 BFGS: 9 16:52:31 -457.456308 9.476437 BFGS: 10 16:52:33 -464.504051 12.033607 BFGS: 11 16:52:34 -470.122445 9.602456 BFGS: 12 16:52:35 -472.447322 2.931030 BFGS: 13 16:52:36 -473.979770 2.376957 BFGS: 14 16:52:37 -475.366245 1.687689 BFGS: 15 16:52:38 -476.138993 1.264992 BFGS: 16 16:52:39 -476.492594 0.996440 BFGS: 17 16:52:41 -476.614301 0.767606 BFGS: 18 16:52:42 -476.665675 0.668617 BFGS: 19 16:52:43 -476.753179 0.560445 BFGS: 20 16:52:44 -476.843201 0.570015 BFGS: 21 16:52:45 -476.934271 0.666579 BFGS: 22 16:52:46 -477.024973 0.746405 BFGS: 23 16:52:48 -477.114426 0.798712 BFGS: 24 16:52:49 -477.202436 0.843692 BFGS: 25 16:52:50 -477.289019 0.872929 BFGS: 26 16:52:51 -477.374373 0.898043 BFGS: 27 16:52:52 -477.458641 0.913130 BFGS: 28 16:52:54 -477.541963 0.924840 BFGS: 29 16:52:55 -477.624387 0.929448 BFGS: 30 16:52:56 -477.705933 0.930894 BFGS: 31 16:52:57 -477.786559 0.926990 BFGS: 32 16:52:58 -477.866192 0.919929 BFGS: 33 16:53:00 -477.944724 0.908613 BFGS: 34 16:53:01 -478.022023 0.894233 BFGS: 35 16:53:02 -478.097938 0.876326 BFGS: 36 16:53:03 -478.172302 0.855530 BFGS: 37 16:53:05 -478.244938 0.831730 BFGS: 38 16:53:06 -478.315664 0.805297 BFGS: 39 16:53:07 -478.384299 0.776319 BFGS: 40 16:53:08 -478.450663 0.745050 BFGS: 41 16:53:09 -478.514585 0.711760 BFGS: 42 16:53:10 -478.575899 0.676506 BFGS: 43 16:53:11 -478.634440 0.639467 BFGS: 44 16:53:12 -478.690051 0.600770 BFGS: 45 16:53:13 -478.742584 0.560586 BFGS: 46 16:53:15 -478.791899 0.519165 BFGS: 47 16:53:16 -478.837891 0.476896 BFGS: 48 16:53:17 -478.880473 0.434013 BFGS: 49 16:53:18 -478.919571 0.390699 BFGS: 50 16:53:19 -478.955124 0.347144 BFGS: 51 16:53:20 -478.987080 0.303560 BFGS: 52 16:53:21 -479.015397 0.260159 BFGS: 53 16:53:22 -479.040016 0.217102 BFGS: 54 16:53:23 -479.060867 0.174334 BFGS: 55 16:53:25 -479.077862 0.131946 BFGS: 56 16:53:26 -479.090905 0.090322 BFGS: 57 16:53:27 -479.099895 0.050262 BFGS: 58 16:53:28 -479.104728 0.013613 BFGS: 59 16:53:29 -479.105589 0.002211 BFGS: 60 16:53:30 -479.105594 0.002280 BFGS: 61 16:53:31 -479.105604 0.005054 BFGS: 62 16:53:32 -479.105606 0.003084 BFGS: 63 16:53:34 -479.105607 0.000437 BFGS: 64 16:53:35 -479.105607 0.000049 BFGS: 65 16:53:36 -479.105607 0.000013 BFGS: 66 16:53:37 -479.105607 0.000001 BFGS: 67 16:53:39 -479.105607 0.000000 BFGS: 68 16:53:40 -479.105607 0.000000 Minimization converged after 68 steps. Maximum force component: 3.6103529078383272e-09 eV/Angstrom Maximum stress component: 6.358028003135992e-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 8.48379816e-35 8.54638733e-35] [3.18442595e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 6.81557405e-01 1.97257898e-34] [1.00000000e+00 3.18442595e-01 0.00000000e+00] [1.00000000e+00 1.88291630e-34 6.81557405e-01] [1.00000000e+00 5.82807425e-35 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 8.06964127e-35 5.00000000e-01] [8.18442595e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 6.81557405e-01 5.00000000e-01] [5.00000000e-01 3.18442595e-01 5.00000000e-01] [5.00000000e-01 1.05353650e-34 1.81557405e-01] [5.00000000e-01 2.68988042e-35 8.18442595e-01] [1.81557405e-01 5.00000000e-01 1.03112083e-34] [8.18442595e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.81557405e-01 1.50184990e-34] [5.00000000e-01 8.18442595e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 6.81557405e-01] [5.00000000e-01 5.00000000e-01 3.18442595e-01] [1.00000000e+00 2.26340427e-64 7.78045219e-65] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.48313404e-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 4.48313404e-36 1.70016646e-01] [1.70016646e-01 7.17301446e-35 8.29983354e-01] [8.29983354e-01 2.91403713e-35 1.70016646e-01] [8.29983354e-01 9.86289489e-35 8.29983354e-01] [1.70016646e-01 1.70016646e-01 8.96626808e-36] [8.29983354e-01 1.70016646e-01 1.56909691e-35] [1.70016646e-01 8.29983354e-01 7.17301446e-35] [8.29983354e-01 8.29983354e-01 8.96626808e-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 0.00000000e+00 6.70016646e-01] [6.70016646e-01 0.00000000e+00 3.29983354e-01] [3.29983354e-01 8.96626808e-36 6.70016646e-01] [3.29983354e-01 8.96626808e-36 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 8.96626808e-36] [3.29983354e-01 6.70016646e-01 0.00000000e+00] [6.70016646e-01 3.29983354e-01 4.48313404e-36] [3.29983354e-01 3.29983354e-01 4.48313404e-36]] cellpar = Cell([[10.739863718111067, 2.671327266462097e-32, 7.950307104204111e-33], [3.758738767371301e-32, 10.739863718111067, -7.952800623443583e-19], [-8.057734327272125e-33, -7.952800623443563e-19, 10.739863718111067]]) forces = [[-3.61035291e-09 -1.41204310e-30 -1.41204310e-30] [ 3.61035291e-09 2.82408620e-30 1.41204310e-30] [-2.82408620e-30 -3.61035291e-09 2.64520245e-28] [ 2.82408620e-30 3.61035291e-09 -2.64520245e-28] [-1.41204310e-30 2.64520245e-28 -3.61035291e-09] [-1.41204310e-30 -2.64520245e-28 3.61035291e-09] [-3.61035291e-09 -1.41204310e-30 -3.53010776e-30] [ 3.61035291e-09 -1.41204310e-30 7.06021551e-31] [-2.82408620e-30 -3.61035291e-09 2.63108202e-28] [ 1.41204310e-30 3.61035291e-09 -2.68756375e-28] [-1.41204310e-30 2.65226267e-28 -3.61035291e-09] [ 1.41204310e-30 -2.65226267e-28 3.61035291e-09] [-3.61035291e-09 -2.11806465e-30 -2.11806465e-30] [ 3.61035291e-09 2.11806465e-30 -7.06021551e-31] [-5.64817241e-30 -3.61035291e-09 2.63108202e-28] [ 4.23612931e-30 3.61035291e-09 -2.68756375e-28] [-1.41204310e-30 2.65932288e-28 -3.61035291e-09] [ 2.82408620e-30 -2.65932288e-28 3.61035291e-09] [-3.61035291e-09 7.06021551e-31 -1.41204310e-30] [ 3.61035291e-09 8.98003434e-42 -4.23612931e-30] [-1.41204310e-30 -3.61035291e-09 2.65932288e-28] [ 1.41204310e-30 3.61035291e-09 -2.64520245e-28] [-5.64817241e-30 2.64520245e-28 -3.61035291e-09] [-2.70871822e-42 -2.65226267e-28 3.61035291e-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] [-5.51579337e-31 -2.55932812e-30 -7.66695278e-31] [ 1.98568561e-31 1.97465403e-30 -3.39772872e-30] [-8.54947972e-31 -2.66964399e-30 3.88311853e-30] [ 2.20631735e-32 1.93052768e-30 3.08884429e-30] [-9.92842806e-31 -2.33869639e-30 3.15503381e-30] [-2.48210702e-31 2.81857041e-30 2.16219100e-30] [-6.83958378e-31 2.59242288e-30 -3.86105536e-30] [-9.37684873e-31 -2.00774879e-30 -2.74686510e-30] [ 2.34750137e-09 2.34750137e-09 2.34750137e-09] [-2.34750137e-09 -2.34750137e-09 2.34750137e-09] [-2.34750137e-09 2.34750137e-09 -2.34750137e-09] [ 2.34750137e-09 -2.34750137e-09 -2.34750137e-09] [ 2.34750137e-09 2.34750137e-09 -2.34750137e-09] [-2.34750137e-09 -2.34750137e-09 -2.34750137e-09] [ 2.34750137e-09 -2.34750137e-09 2.34750137e-09] [-2.34750137e-09 2.34750137e-09 2.34750137e-09] [ 2.34750137e-09 2.34750137e-09 2.34750137e-09] [-2.34750137e-09 -2.34750137e-09 2.34750137e-09] [-2.34750137e-09 2.34750137e-09 -2.34750137e-09] [ 2.34750137e-09 -2.34750137e-09 -2.34750137e-09] [ 2.34750137e-09 2.34750137e-09 -2.34750137e-09] [-2.34750137e-09 -2.34750137e-09 -2.34750137e-09] [ 2.34750137e-09 -2.34750137e-09 2.34750137e-09] [-2.34750137e-09 2.34750137e-09 2.34750137e-09] [ 2.34750137e-09 2.34750137e-09 2.34750137e-09] [-2.34750137e-09 -2.34750137e-09 2.34750137e-09] [-2.34750137e-09 2.34750137e-09 -2.34750137e-09] [ 2.34750137e-09 -2.34750137e-09 -2.34750137e-09] [ 2.34750137e-09 2.34750137e-09 -2.34750137e-09] [-2.34750137e-09 -2.34750137e-09 -2.34750137e-09] [ 2.34750137e-09 -2.34750137e-09 2.34750137e-09] [-2.34750137e-09 2.34750137e-09 2.34750137e-09] [ 2.34750137e-09 2.34750137e-09 2.34750137e-09] [-2.34750137e-09 -2.34750137e-09 2.34750137e-09] [-2.34750137e-09 2.34750137e-09 -2.34750137e-09] [ 2.34750137e-09 -2.34750137e-09 -2.34750137e-09] [ 2.34750137e-09 2.34750137e-09 -2.34750137e-09] [-2.34750137e-09 -2.34750137e-09 -2.34750137e-09] [ 2.34750137e-09 -2.34750137e-09 2.34750137e-09] [-2.34750137e-09 2.34750137e-09 2.34750137e-09] [-5.90789847e-43 -2.14868843e-10 -2.14868843e-10] [-1.10315867e-32 2.14868843e-10 -2.14868843e-10] [ 1.10315867e-32 -2.14868843e-10 2.14868843e-10] [ 1.10315867e-32 2.14868843e-10 2.14868843e-10] [-2.14868843e-10 1.59081429e-29 -2.14868843e-10] [-2.14868843e-10 -1.59136587e-29 2.14868843e-10] [ 2.14868843e-10 1.59219324e-29 -2.14868843e-10] [ 2.14868843e-10 -1.59081429e-29 2.14868843e-10] [-2.14868843e-10 -2.14868843e-10 1.59109008e-29] [ 2.14868843e-10 -2.14868843e-10 1.59053850e-29] [-2.14868843e-10 2.14868843e-10 -1.58998693e-29] [ 2.14868843e-10 2.14868843e-10 -1.59053850e-29] [-5.90789847e-43 -2.14868843e-10 -2.14868843e-10] [ 9.13206610e-43 2.14868843e-10 -2.14868843e-10] [ 1.10315867e-32 -2.14868843e-10 2.14868843e-10] [ 1.10315867e-32 2.14868843e-10 2.14868843e-10] [-2.14868843e-10 1.59109008e-29 -2.14868843e-10] [-2.14868843e-10 -1.59109008e-29 2.14868843e-10] [ 2.14868843e-10 1.59219324e-29 -2.14868843e-10] [ 2.14868843e-10 -1.59109008e-29 2.14868843e-10] [-2.14868843e-10 -2.14868843e-10 1.59109008e-29] [ 2.14868843e-10 -2.14868843e-10 1.59109008e-29] [-2.14868843e-10 2.14868843e-10 -1.58998693e-29] [ 2.14868843e-10 2.14868843e-10 -1.59109008e-29] [-5.90789847e-43 -2.14868843e-10 -2.14868843e-10] [-1.10315867e-32 2.14868843e-10 -2.14868843e-10] [ 1.10315867e-32 -2.14868843e-10 2.14868843e-10] [ 1.65473801e-32 2.14868843e-10 2.14868843e-10] [-2.14868843e-10 1.59109008e-29 -2.14868843e-10] [-2.14868843e-10 -1.59164166e-29 2.14868843e-10] [ 2.14868843e-10 1.59219324e-29 -2.14868843e-10] [ 2.14868843e-10 -1.59053850e-29 2.14868843e-10] [-2.14868843e-10 -2.14868843e-10 1.59109008e-29] [ 2.14868843e-10 -2.14868843e-10 1.59109008e-29] [-2.14868843e-10 2.14868843e-10 -1.58998693e-29] [ 2.14868843e-10 2.14868843e-10 -1.58998693e-29] [-5.90789847e-43 -2.14868843e-10 -2.14868843e-10] [-5.51579337e-33 2.14868843e-10 -2.14868843e-10] [ 1.10315867e-32 -2.14868843e-10 2.14868843e-10] [ 1.65473801e-32 2.14868843e-10 2.14868843e-10] [-2.14868843e-10 1.59109008e-29 -2.14868843e-10] [-2.14868843e-10 -1.59109008e-29 2.14868843e-10] [ 2.14868843e-10 1.59219324e-29 -2.14868843e-10] [ 2.14868843e-10 -1.59109008e-29 2.14868843e-10] [-2.14868843e-10 -2.14868843e-10 1.59109008e-29] [ 2.14868843e-10 -2.14868843e-10 1.59109008e-29] [-2.14868843e-10 2.14868843e-10 -1.58998693e-29] [ 2.14868843e-10 2.14868843e-10 -1.59053850e-29]] stress = [ 6.35802800e-11 6.35802800e-11 6.35802800e-11 4.97244484e-29 -9.11888270e-33 -3.81207121e-51] energy per atom = -4.13022074672581 =============================================== 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