element(s): ['Fe'] AFLOW prototype label: A_tP28_136_f2ij Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1302', '0.52295678', '0.40120284', '0.47392804', '0.13606103', '0.75454574', '0.045896927', '0.20358403', '0.25196735'] model name: EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.40120284 0.40120284 0. ] [0.47392804 0.13606103 0. ] [0.75454574 0.04589693 0. ] [0.20358403 0.20358403 0.25196735]] spacegroup = 136 cell = [[9.1302, 0, 0], [0, 9.1302, 0], [0, 0, 4.7747]] ========================================= Step Time Energy fmax BFGS: 0 17:38:52 -106.865157 0.7317 BFGS: 1 17:38:52 -106.891666 0.7265 BFGS: 2 17:38:52 -106.998180 0.6965 BFGS: 3 17:38:52 -107.078827 0.6617 BFGS: 4 17:38:52 -107.140590 0.6263 BFGS: 5 17:38:52 -107.190738 0.5932 BFGS: 6 17:38:52 -107.235140 0.5632 BFGS: 7 17:38:52 -107.277494 0.5359 BFGS: 8 17:38:52 -107.319718 0.5107 BFGS: 9 17:38:52 -107.362631 0.4872 BFGS: 10 17:38:52 -107.406465 0.4648 BFGS: 11 17:38:52 -107.451181 0.4430 BFGS: 12 17:38:52 -107.496651 0.4217 BFGS: 13 17:38:52 -107.542671 0.4009 BFGS: 14 17:38:52 -107.588990 0.3828 BFGS: 15 17:38:52 -107.635336 0.3736 BFGS: 16 17:38:52 -107.681427 0.3611 BFGS: 17 17:38:52 -107.726957 0.3453 BFGS: 18 17:38:52 -107.771608 0.3338 BFGS: 19 17:38:52 -107.815090 0.3348 BFGS: 20 17:38:52 -107.857155 0.3341 BFGS: 21 17:38:52 -107.897606 0.3319 BFGS: 22 17:38:52 -107.936295 0.3277 BFGS: 23 17:38:52 -107.973034 0.3205 BFGS: 24 17:38:52 -108.007627 0.3100 BFGS: 25 17:38:53 -108.039881 0.2955 BFGS: 26 17:38:53 -108.069563 0.2765 BFGS: 27 17:38:53 -108.096447 0.2525 BFGS: 28 17:38:53 -108.120333 0.2231 BFGS: 29 17:38:53 -108.140967 0.1876 BFGS: 30 17:38:53 -108.158362 0.1593 BFGS: 31 17:38:53 -108.173402 0.1569 BFGS: 32 17:38:53 -108.186592 0.1754 BFGS: 33 17:38:53 -108.202812 0.1651 BFGS: 34 17:38:53 -108.216673 0.1384 BFGS: 35 17:38:53 -108.222476 0.1129 BFGS: 36 17:38:54 -108.226110 0.0940 BFGS: 37 17:38:54 -108.231195 0.0801 BFGS: 38 17:38:54 -108.239879 0.1005 BFGS: 39 17:38:54 -108.250846 0.1275 BFGS: 40 17:38:54 -108.268386 0.1513 BFGS: 41 17:38:54 -108.310365 0.1866 BFGS: 42 17:38:54 -108.395095 0.2341 BFGS: 43 17:38:54 -108.493424 0.2767 BFGS: 44 17:38:54 -108.555654 0.3716 BFGS: 45 17:38:54 -108.602386 0.4646 BFGS: 46 17:38:54 -108.648547 0.5107 BFGS: 47 17:38:54 -108.692650 0.5400 BFGS: 48 17:38:55 -108.730275 0.4689 BFGS: 49 17:38:55 -108.760779 0.2129 BFGS: 50 17:38:55 -108.784311 0.1924 BFGS: 51 17:38:55 -108.809712 0.2549 BFGS: 52 17:38:55 -108.823161 0.2827 BFGS: 53 17:38:55 -108.832227 0.1763 BFGS: 54 17:38:55 -108.839051 0.0939 BFGS: 55 17:38:55 -108.842922 0.0907 BFGS: 56 17:38:55 -108.844170 0.0849 BFGS: 57 17:38:55 -108.844496 0.0809 BFGS: 58 17:38:56 -108.844784 0.0759 BFGS: 59 17:38:56 -108.845312 0.0648 BFGS: 60 17:38:56 -108.845914 0.0505 BFGS: 61 17:38:56 -108.846492 0.0373 BFGS: 62 17:38:56 -108.847061 0.0363 BFGS: 63 17:38:56 -108.847823 0.0404 BFGS: 64 17:38:56 -108.848736 0.0496 BFGS: 65 17:38:56 -108.849373 0.0330 BFGS: 66 17:38:56 -108.849559 0.0097 BFGS: 67 17:38:56 -108.849578 0.0009 BFGS: 68 17:38:56 -108.849578 0.0002 BFGS: 69 17:38:56 -108.849578 0.0001 BFGS: 70 17:38:56 -108.849578 0.0001 BFGS: 71 17:38:56 -108.849578 0.0000 BFGS: 72 17:38:56 -108.849578 0.0000 BFGS: 73 17:38:56 -108.849578 0.0000 BFGS: 74 17:38:56 -108.849578 0.0000 BFGS: 75 17:38:56 -108.849578 0.0000 BFGS: 76 17:38:56 -108.849578 0.0000 BFGS: 77 17:38:57 -108.849578 0.0000 Minimization converged after 77 steps. Maximum force component: 4.950929584704446e-09 eV/Angstrom Maximum stress component: 2.782136981038829e-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'] basis = [[4.05762454e-01 4.05762454e-01 7.94827962e-33] [5.94237546e-01 5.94237546e-01 0.00000000e+00] [9.42375459e-02 9.05762454e-01 5.00000000e-01] [9.05762454e-01 9.42375459e-02 5.00000000e-01] [4.87852837e-01 1.38199183e-01 7.20312841e-33] [5.12147163e-01 8.61800817e-01 0.00000000e+00] [3.61800817e-01 9.87852837e-01 5.00000000e-01] [6.38199183e-01 1.21471633e-02 5.00000000e-01] [1.21471633e-02 6.38199183e-01 5.00000000e-01] [9.87852837e-01 3.61800817e-01 5.00000000e-01] [1.38199183e-01 4.87852837e-01 8.27945794e-33] [8.61800817e-01 5.12147163e-01 0.00000000e+00] [7.83059690e-01 2.08736269e-02 0.00000000e+00] [2.16940310e-01 9.79126373e-01 7.94827962e-33] [4.79126373e-01 2.83059690e-01 5.00000000e-01] [5.20873627e-01 7.16940310e-01 5.00000000e-01] [7.16940310e-01 5.20873627e-01 5.00000000e-01] [2.83059690e-01 4.79126373e-01 5.00000000e-01] [2.08736269e-02 7.83059690e-01 4.63649645e-33] [9.79126373e-01 2.16940310e-01 0.00000000e+00] [2.22761426e-01 2.22761426e-01 2.53176898e-01] [7.77238574e-01 7.77238574e-01 2.53176898e-01] [2.77238574e-01 7.22761426e-01 7.53176898e-01] [7.22761426e-01 2.77238574e-01 7.53176898e-01] [2.77238574e-01 7.22761426e-01 2.46823102e-01] [7.22761426e-01 2.77238574e-01 2.46823102e-01] [2.22761426e-01 2.22761426e-01 7.46823102e-01] [7.77238574e-01 7.77238574e-01 7.46823102e-01]] cellpar = Cell([[8.4984215633169, 6.97868631876276e-39, -5.426620196357744e-32], [-3.1434461562357595e-36, 8.498421563316912, 2.1761558221746664e-17], [9.407733761407151e-32, 1.097181746047318e-17, 4.652309266319549]]) forces = [[-9.54522195e-11 -9.54522195e-11 -2.44420569e-28] [ 9.54522195e-11 9.54522195e-11 2.44420569e-28] [ 9.54522195e-11 -9.54522195e-11 -2.44420569e-28] [-9.54522195e-11 9.54522195e-11 2.44420569e-28] [-3.01115254e-10 1.36202383e-09 3.48767834e-27] [ 3.01115254e-10 -1.36202383e-09 -3.48767834e-27] [-1.36202383e-09 -3.01115254e-10 -7.71060603e-28] [ 1.36202383e-09 3.01115254e-10 7.71057019e-28] [ 3.01115254e-10 1.36202383e-09 3.48767834e-27] [-3.01115254e-10 -1.36202383e-09 -3.48767834e-27] [ 1.36202383e-09 -3.01115254e-10 -7.71053435e-28] [-1.36202383e-09 3.01115254e-10 7.71053435e-28] [-1.60335362e-09 -2.20061409e-09 -5.63502191e-27] [ 1.60335362e-09 2.20061409e-09 5.63502191e-27] [ 2.20061409e-09 -1.60335362e-09 -4.10568462e-27] [-2.20061409e-09 1.60335362e-09 4.10561294e-27] [ 1.60335362e-09 -2.20061409e-09 -5.63502191e-27] [-1.60335362e-09 2.20061409e-09 5.63502191e-27] [-2.20061409e-09 -1.60335362e-09 -4.10558427e-27] [ 2.20061409e-09 1.60335362e-09 4.10569895e-27] [-4.64443905e-10 -4.64443905e-10 4.95092958e-09] [ 4.64443905e-10 4.64443905e-10 4.95092958e-09] [ 4.64443905e-10 -4.64443905e-10 4.95092958e-09] [-4.64443905e-10 4.64443905e-10 4.95092958e-09] [ 4.64443905e-10 -4.64443905e-10 -4.95092958e-09] [-4.64443905e-10 4.64443905e-10 -4.95092958e-09] [-4.64443905e-10 -4.64443905e-10 -4.95092958e-09] [ 4.64443905e-10 4.64443905e-10 -4.95092958e-09]] stress = [ 5.38457441e-11 5.38457441e-11 2.78213698e-10 5.96733065e-27 1.55877567e-34 -9.47379874e-51] energy per atom = -3.887484939609018 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0