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: Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001 ==== 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 17:56:06 -107.926862 1.215868 BFGS: 1 17:56:07 -108.049165 1.217204 BFGS: 2 17:56:07 -108.346496 1.205714 BFGS: 3 17:56:08 -108.583395 1.181986 BFGS: 4 17:56:09 -108.774542 1.150410 BFGS: 5 17:56:09 -108.932021 1.112963 BFGS: 6 17:56:10 -109.065911 1.071092 BFGS: 7 17:56:10 -109.184836 1.027434 BFGS: 8 17:56:11 -109.296081 0.984865 BFGS: 9 17:56:11 -109.403964 0.943312 BFGS: 10 17:56:12 -109.510646 0.902721 BFGS: 11 17:56:13 -109.617087 0.863307 BFGS: 12 17:56:13 -109.723543 0.825256 BFGS: 13 17:56:14 -109.829785 0.799940 BFGS: 14 17:56:15 -109.935320 0.784000 BFGS: 15 17:56:15 -110.039550 0.759305 BFGS: 16 17:56:16 -110.141837 0.727310 BFGS: 17 17:56:16 -110.241545 0.689250 BFGS: 18 17:56:17 -110.338108 0.646116 BFGS: 19 17:56:17 -110.430976 0.598717 BFGS: 20 17:56:18 -110.519655 0.547987 BFGS: 21 17:56:19 -110.603778 0.496407 BFGS: 22 17:56:20 -110.683149 0.449572 BFGS: 23 17:56:20 -110.757598 0.410550 BFGS: 24 17:56:21 -110.826937 0.371299 BFGS: 25 17:56:22 -110.890945 0.340059 BFGS: 26 17:56:23 -110.949342 0.322706 BFGS: 27 17:56:23 -111.001808 0.303277 BFGS: 28 17:56:24 -111.047922 0.279598 BFGS: 29 17:56:25 -111.086820 0.248333 BFGS: 30 17:56:26 -111.117278 0.207042 BFGS: 31 17:56:26 -111.137659 0.150963 BFGS: 32 17:56:27 -111.145554 0.103364 BFGS: 33 17:56:28 -111.149071 0.101437 BFGS: 34 17:56:29 -111.158861 0.080981 BFGS: 35 17:56:30 -111.161101 0.070115 BFGS: 36 17:56:31 -111.163138 0.082270 BFGS: 37 17:56:32 -111.165750 0.085130 BFGS: 38 17:56:32 -111.169438 0.080862 BFGS: 39 17:56:33 -111.172750 0.118341 BFGS: 40 17:56:34 -111.175417 0.118741 BFGS: 41 17:56:35 -111.177658 0.091982 BFGS: 42 17:56:35 -111.179820 0.068610 BFGS: 43 17:56:36 -111.181284 0.056294 BFGS: 44 17:56:37 -111.181894 0.044317 BFGS: 45 17:56:38 -111.182183 0.038106 BFGS: 46 17:56:38 -111.182433 0.035237 BFGS: 47 17:56:39 -111.182638 0.035672 BFGS: 48 17:56:40 -111.182783 0.037635 BFGS: 49 17:56:40 -111.182911 0.039004 BFGS: 50 17:56:41 -111.183087 0.038663 BFGS: 51 17:56:42 -111.183354 0.034803 BFGS: 52 17:56:42 -111.183709 0.026446 BFGS: 53 17:56:43 -111.184068 0.031346 BFGS: 54 17:56:43 -111.184327 0.023255 BFGS: 55 17:56:44 -111.184476 0.013672 BFGS: 56 17:56:44 -111.184554 0.012921 BFGS: 57 17:56:45 -111.184606 0.010827 BFGS: 58 17:56:45 -111.184653 0.008238 BFGS: 59 17:56:46 -111.184686 0.004642 BFGS: 60 17:56:46 -111.184698 0.001233 BFGS: 61 17:56:47 -111.184700 0.000344 BFGS: 62 17:56:47 -111.184700 0.000086 BFGS: 63 17:56:48 -111.184700 0.000047 BFGS: 64 17:56:48 -111.184700 0.000032 BFGS: 65 17:56:49 -111.184700 0.000024 BFGS: 66 17:56:49 -111.184700 0.000013 BFGS: 67 17:56:50 -111.184700 0.000003 BFGS: 68 17:56:50 -111.184700 0.000000 BFGS: 69 17:56:50 -111.184700 0.000000 BFGS: 70 17:56:51 -111.184700 0.000000 Minimization converged after 70 steps. Maximum force component: 2.3451764837752866e-09 eV/Angstrom Maximum stress component: 4.819871336055994e-11 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 = [[4.02976390e-01 4.02976390e-01 5.01702543e-33] [5.97023610e-01 5.97023610e-01 0.00000000e+00] [9.70236105e-02 9.02976390e-01 5.00000000e-01] [9.02976390e-01 9.70236105e-02 5.00000000e-01] [4.69045551e-01 1.32790762e-01 7.02383560e-33] [5.30954449e-01 8.67209238e-01 0.00000000e+00] [3.67209238e-01 9.69045551e-01 5.00000000e-01] [6.32790762e-01 3.09544486e-02 5.00000000e-01] [3.09544486e-02 6.32790762e-01 5.00000000e-01] [9.69045551e-01 3.67209238e-01 5.00000000e-01] [1.32790762e-01 4.69045551e-01 0.00000000e+00] [8.67209238e-01 5.30954449e-01 7.35830396e-33] [7.50577721e-01 5.62300088e-02 6.10404760e-33] [2.49422279e-01 9.43769991e-01 2.67574689e-33] [4.43769991e-01 2.50577721e-01 5.00000000e-01] [5.56230009e-01 7.49422279e-01 5.00000000e-01] [7.49422279e-01 5.56230009e-01 5.00000000e-01] [2.50577721e-01 4.43769991e-01 5.00000000e-01] [5.62300088e-02 7.50577721e-01 0.00000000e+00] [9.43769991e-01 2.49422279e-01 6.68936723e-33] [1.88658100e-01 1.88658100e-01 2.51739382e-01] [8.11341900e-01 8.11341900e-01 2.51739382e-01] [3.11341900e-01 6.88658100e-01 7.51739382e-01] [6.88658100e-01 3.11341900e-01 7.51739382e-01] [3.11341900e-01 6.88658100e-01 2.48260618e-01] [6.88658100e-01 3.11341900e-01 2.48260618e-01] [1.88658100e-01 1.88658100e-01 7.48260618e-01] [8.11341900e-01 8.11341900e-01 7.48260618e-01]] cellpar = Cell([[8.60191235444397, 1.482724090746188e-35, -1.3285376538905388e-32], [1.1143210880896397e-35, 8.601912354443975, -3.376082161443478e-17], [-9.013706040641422e-32, -1.752546000207033e-17, 4.606546184715498]]) forces = [[-4.99999860e-11 -4.99999860e-11 1.96169179e-28] [ 4.99999860e-11 4.99999860e-11 -1.96211764e-28] [ 4.99999860e-11 -4.99999860e-11 1.96268544e-28] [-4.99999860e-11 4.99999860e-11 -1.96268544e-28] [ 1.04466560e-10 2.34517648e-09 -9.20435848e-27] [-1.04466560e-10 -2.34517648e-09 9.20435848e-27] [-2.34517648e-09 1.04466560e-10 -4.10010791e-28] [ 2.34517648e-09 -1.04466560e-10 4.10010791e-28] [-1.04466560e-10 2.34517648e-09 -9.20435848e-27] [ 1.04466560e-10 -2.34517648e-09 9.20435848e-27] [ 2.34517648e-09 1.04466560e-10 -4.10010791e-28] [-2.34517648e-09 -1.04466560e-10 4.10010791e-28] [ 2.00500819e-12 1.02340427e-10 -4.01609355e-28] [-2.00500819e-12 -1.02340427e-10 4.01666135e-28] [-1.02340427e-10 2.00500819e-12 -7.81248448e-30] [ 1.02340427e-10 -2.00500819e-12 7.86926455e-30] [-2.00500819e-12 1.02340427e-10 -4.01666135e-28] [ 2.00500819e-12 -1.02340427e-10 4.01609355e-28] [ 1.02340427e-10 2.00500819e-12 -7.86926455e-30] [-1.02340427e-10 -2.00500819e-12 7.81248448e-30] [-1.27216340e-10 -1.27216340e-10 1.68321594e-09] [ 1.27216340e-10 1.27216340e-10 1.68321594e-09] [ 1.27216340e-10 -1.27216340e-10 1.68321594e-09] [-1.27216340e-10 1.27216340e-10 1.68321594e-09] [ 1.27216340e-10 -1.27216340e-10 -1.68321594e-09] [-1.27216340e-10 1.27216340e-10 -1.68321594e-09] [-1.27216340e-10 -1.27216340e-10 -1.68321594e-09] [ 1.27216340e-10 1.27216340e-10 -1.68321594e-09]] stress = [-4.81987134e-11 -4.81987134e-11 -1.11425179e-11 -6.67609584e-27 6.61011402e-34 7.86012753e-50] energy per atom = -3.9708821342683587 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0