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_TersoffZBL_ByggmastarGranberg_2020_Fe__SM_958863895234_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 17:41:57 -114.205463 1.8518 BFGS: 1 17:41:57 -114.391261 1.8098 BFGS: 2 17:41:57 -114.698269 1.7194 BFGS: 3 17:41:57 -114.960344 1.6201 BFGS: 4 17:41:57 -115.187342 1.5184 BFGS: 5 17:41:57 -115.388845 1.4188 BFGS: 6 17:41:57 -115.572505 1.3235 BFGS: 7 17:41:57 -115.746549 1.2702 BFGS: 8 17:41:57 -115.913543 1.2237 BFGS: 9 17:41:57 -116.073169 1.1768 BFGS: 10 17:41:57 -116.225763 1.1295 BFGS: 11 17:41:57 -116.371534 1.0817 BFGS: 12 17:41:57 -116.510593 1.0335 BFGS: 13 17:41:57 -116.642976 0.9849 BFGS: 14 17:41:57 -116.768661 0.9358 BFGS: 15 17:41:57 -116.887585 0.8861 BFGS: 16 17:41:58 -116.999650 0.8359 BFGS: 17 17:41:58 -117.104739 0.7851 BFGS: 18 17:41:58 -117.202718 0.7336 BFGS: 19 17:41:58 -117.293447 0.6815 BFGS: 20 17:41:58 -117.376782 0.6286 BFGS: 21 17:41:58 -117.452581 0.5749 BFGS: 22 17:41:58 -117.520709 0.5205 BFGS: 23 17:41:58 -117.581041 0.4653 BFGS: 24 17:41:58 -117.633470 0.4092 BFGS: 25 17:41:58 -117.677913 0.3523 BFGS: 26 17:41:58 -117.714325 0.2946 BFGS: 27 17:41:58 -117.742727 0.2360 BFGS: 28 17:41:58 -117.763262 0.1768 BFGS: 29 17:41:58 -117.776358 0.1171 BFGS: 30 17:41:58 -117.783379 0.0935 BFGS: 31 17:41:58 -117.787386 0.1038 BFGS: 32 17:41:58 -117.806551 0.1376 BFGS: 33 17:41:58 -117.824502 0.1324 BFGS: 34 17:41:58 -117.839443 0.1197 BFGS: 35 17:41:58 -117.845802 0.1066 BFGS: 36 17:41:58 -117.850778 0.1057 BFGS: 37 17:41:58 -117.856544 0.0827 BFGS: 38 17:41:58 -117.861150 0.0503 BFGS: 39 17:41:58 -117.862949 0.0399 BFGS: 40 17:41:58 -117.863348 0.0497 BFGS: 41 17:41:58 -117.863509 0.0520 BFGS: 42 17:41:58 -117.863703 0.0510 BFGS: 43 17:41:58 -117.863871 0.0466 BFGS: 44 17:41:58 -117.864030 0.0404 BFGS: 45 17:41:58 -117.864243 0.0324 BFGS: 46 17:41:58 -117.864604 0.0210 BFGS: 47 17:41:58 -117.865082 0.0188 BFGS: 48 17:41:58 -117.865459 0.0194 BFGS: 49 17:41:58 -117.865618 0.0153 BFGS: 50 17:41:58 -117.865682 0.0102 BFGS: 51 17:41:58 -117.865736 0.0064 BFGS: 52 17:41:58 -117.865784 0.0047 BFGS: 53 17:41:58 -117.865806 0.0041 BFGS: 54 17:41:58 -117.865811 0.0024 BFGS: 55 17:41:58 -117.865813 0.0015 BFGS: 56 17:41:58 -117.865814 0.0008 BFGS: 57 17:41:58 -117.865815 0.0007 BFGS: 58 17:41:58 -117.865815 0.0004 BFGS: 59 17:41:58 -117.865815 0.0003 BFGS: 60 17:41:58 -117.865815 0.0002 BFGS: 61 17:41:58 -117.865815 0.0001 BFGS: 62 17:41:58 -117.865815 0.0001 BFGS: 63 17:41:58 -117.865815 0.0000 BFGS: 64 17:41:58 -117.865815 0.0000 BFGS: 65 17:41:58 -117.865815 0.0000 BFGS: 66 17:41:58 -117.865815 0.0000 BFGS: 67 17:41:58 -117.865815 0.0000 BFGS: 68 17:41:58 -117.865815 0.0000 Minimization converged after 68 steps. Maximum force component: 2.78312005212722e-09 eV/Angstrom Maximum stress component: 8.824057546313996e-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 = [[4.00268770e-01 4.00268770e-01 0.00000000e+00] [5.99731230e-01 5.99731230e-01 9.99622665e-34] [9.97312299e-02 9.00268770e-01 5.00000000e-01] [9.00268770e-01 9.97312299e-02 5.00000000e-01] [4.71203479e-01 1.33091163e-01 3.08216988e-33] [5.28796521e-01 8.66908837e-01 0.00000000e+00] [3.66908837e-01 9.71203479e-01 5.00000000e-01] [6.33091163e-01 2.87965205e-02 5.00000000e-01] [2.87965205e-02 6.33091163e-01 5.00000000e-01] [9.71203479e-01 3.66908837e-01 5.00000000e-01] [1.33091163e-01 4.71203479e-01 4.83150955e-33] [8.66908837e-01 5.28796521e-01 0.00000000e+00] [7.52580828e-01 5.25947058e-02 0.00000000e+00] [2.47419172e-01 9.47405294e-01 5.66452843e-33] [4.47405294e-01 2.52580828e-01 5.00000000e-01] [5.52594706e-01 7.47419172e-01 5.00000000e-01] [7.47419172e-01 5.52594706e-01 5.00000000e-01] [2.52580828e-01 4.47405294e-01 5.00000000e-01] [5.25947058e-02 7.52580828e-01 1.33283022e-33] [9.47405294e-01 2.47419172e-01 8.33018887e-34] [1.95411664e-01 1.95411664e-01 2.53093015e-01] [8.04588336e-01 8.04588336e-01 2.53093015e-01] [3.04588336e-01 6.95411664e-01 7.53093015e-01] [6.95411664e-01 3.04588336e-01 7.53093015e-01] [3.04588336e-01 6.95411664e-01 2.46906985e-01] [6.95411664e-01 3.04588336e-01 2.46906985e-01] [1.95411664e-01 1.95411664e-01 7.46906985e-01] [8.04588336e-01 8.04588336e-01 7.46906985e-01]] cellpar = Cell([[8.614267782497294, 3.9507235777622205e-36, 2.5927581881859604e-31], [1.2982173336126034e-36, 8.614267782497299, -1.0689888157782966e-17], [1.451465734541908e-31, -5.528596976674079e-18, 4.623976655915691]]) forces = [[-1.00315195e-09 -1.00315195e-09 1.24486287e-27] [ 1.00315195e-09 1.00315195e-09 -1.24486287e-27] [ 1.00315195e-09 -1.00315195e-09 1.24486287e-27] [-1.00315195e-09 1.00315195e-09 -1.24486287e-27] [ 8.63561705e-11 3.54310192e-11 -4.39681749e-29] [-8.63561705e-11 -3.54310192e-11 4.40251699e-29] [-3.54310192e-11 8.63561705e-11 -1.07106821e-28] [ 3.54310192e-11 -8.63561705e-11 1.07135318e-28] [-8.63561705e-11 3.54310192e-11 -4.39966724e-29] [ 8.63561705e-11 -3.54310192e-11 4.39681749e-29] [ 3.54310192e-11 8.63561705e-11 -1.07106821e-28] [-3.54310192e-11 -8.63561705e-11 1.07106821e-28] [ 8.22892948e-10 -9.18822941e-10 1.14027166e-27] [-8.22892948e-10 9.18822941e-10 -1.14021467e-27] [ 9.18822941e-10 8.22892948e-10 -1.02119870e-27] [-9.18822941e-10 -8.22892948e-10 1.02114171e-27] [-8.22892948e-10 -9.18822941e-10 1.14024317e-27] [ 8.22892948e-10 9.18822941e-10 -1.14021467e-27] [-9.18822941e-10 8.22892948e-10 -1.02122720e-27] [ 9.18822941e-10 -8.22892948e-10 1.02117020e-27] [-5.03605666e-10 -5.03605666e-10 -2.78312005e-09] [ 5.03605666e-10 5.03605666e-10 -2.78312005e-09] [ 5.03605666e-10 -5.03605666e-10 -2.78312005e-09] [-5.03605666e-10 5.03605666e-10 -2.78312005e-09] [ 5.03605666e-10 -5.03605666e-10 2.78312005e-09] [-5.03605666e-10 5.03605666e-10 2.78312005e-09] [-5.03605666e-10 -5.03605666e-10 2.78312005e-09] [ 5.03605666e-10 5.03605666e-10 2.78312005e-09]] stress = [-6.21849825e-11 -6.21849825e-11 -8.82405755e-11 -1.83673895e-26 -4.95115407e-33 -5.90124889e-49] energy per atom = -4.20949338745329 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0