element(s): ['C', 'Fe'] AFLOW prototype label: AB2_oP12_62_c_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.7358', '0.51555145', '1.279281', '0.8026762', '0.1703805', '0.16541283', '0.04518592', '0.49285668', '0.81631433'] model name: Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe'] representative atom coordinates = [[0.8026762 0.25 0.1703805 ] [0.16541283 0.25 0.04518592] [0.49285668 0.25 0.81631433]] spacegroup = 62 cell = [[5.7358, 0, 0], [0, 2.9571, 0], [0, 0, 7.3377]] ========================================= Step Time Energy fmax BFGS: 0 13:38:22 -56.917098 3.1277 BFGS: 1 13:38:22 -57.297456 2.9933 BFGS: 2 13:38:22 -57.703682 2.8979 BFGS: 3 13:38:22 -58.086712 2.8008 BFGS: 4 13:38:22 -58.447570 2.7023 BFGS: 5 13:38:22 -58.787322 2.6024 BFGS: 6 13:38:22 -59.107214 2.5009 BFGS: 7 13:38:22 -59.409626 2.3962 BFGS: 8 13:38:22 -59.695297 2.2879 BFGS: 9 13:38:22 -59.964066 2.1757 BFGS: 10 13:38:22 -60.215634 2.0595 BFGS: 11 13:38:22 -60.449568 1.9391 BFGS: 12 13:38:22 -60.665319 1.8142 BFGS: 13 13:38:22 -60.862277 1.6849 BFGS: 14 13:38:22 -61.039832 1.5510 BFGS: 15 13:38:22 -61.197458 1.4126 BFGS: 16 13:38:22 -61.334772 1.2700 BFGS: 17 13:38:22 -61.452216 1.1277 BFGS: 18 13:38:22 -61.550909 0.9813 BFGS: 19 13:38:22 -61.630929 0.8311 BFGS: 20 13:38:22 -61.692557 0.6776 BFGS: 21 13:38:22 -61.736399 0.5216 BFGS: 22 13:38:22 -61.763657 0.3649 BFGS: 23 13:38:22 -61.776968 0.2753 BFGS: 24 13:38:22 -61.782119 0.3183 BFGS: 25 13:38:22 -61.793588 0.3574 BFGS: 26 13:38:22 -61.804370 0.3271 BFGS: 27 13:38:22 -61.811735 0.2435 BFGS: 28 13:38:22 -61.816188 0.1678 BFGS: 29 13:38:23 -61.821718 0.1839 BFGS: 30 13:38:23 -61.830464 0.1894 BFGS: 31 13:38:23 -61.839434 0.1316 BFGS: 32 13:38:23 -61.844428 0.0785 BFGS: 33 13:38:23 -61.845814 0.0655 BFGS: 34 13:38:23 -61.846401 0.0492 BFGS: 35 13:38:23 -61.846845 0.0309 BFGS: 36 13:38:23 -61.847175 0.0210 BFGS: 37 13:38:23 -61.847300 0.0173 BFGS: 38 13:38:23 -61.847347 0.0182 BFGS: 39 13:38:23 -61.847373 0.0176 BFGS: 40 13:38:23 -61.847388 0.0148 BFGS: 41 13:38:23 -61.847399 0.0119 BFGS: 42 13:38:23 -61.847414 0.0100 BFGS: 43 13:38:23 -61.847441 0.0120 BFGS: 44 13:38:23 -61.847480 0.0109 BFGS: 45 13:38:23 -61.847510 0.0058 BFGS: 46 13:38:23 -61.847520 0.0024 BFGS: 47 13:38:23 -61.847522 0.0024 BFGS: 48 13:38:23 -61.847523 0.0022 BFGS: 49 13:38:23 -61.847524 0.0016 BFGS: 50 13:38:23 -61.847525 0.0013 BFGS: 51 13:38:23 -61.847526 0.0010 BFGS: 52 13:38:23 -61.847526 0.0005 BFGS: 53 13:38:23 -61.847526 0.0002 BFGS: 54 13:38:23 -61.847526 0.0000 BFGS: 55 13:38:23 -61.847526 0.0000 BFGS: 56 13:38:23 -61.847526 0.0000 BFGS: 57 13:38:23 -61.847526 0.0000 BFGS: 58 13:38:23 -61.847526 0.0000 BFGS: 59 13:38:23 -61.847526 0.0000 BFGS: 60 13:38:23 -61.847526 0.0000 BFGS: 61 13:38:23 -61.847526 0.0000 BFGS: 62 13:38:23 -61.847526 0.0000 BFGS: 63 13:38:23 -61.847526 0.0000 BFGS: 64 13:38:23 -61.847526 0.0000 BFGS: 65 13:38:23 -61.847526 0.0000 Minimization converged after 65 steps. Maximum force component: 7.068793245190718e-09 eV/Angstrom Maximum stress component: 8.84094409792498e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.80870333 0.25 0.17011795] [0.69129667 0.75 0.67011795] [0.19129667 0.75 0.82988205] [0.30870333 0.25 0.32988205] [0.16833434 0.25 0.04945899] [0.33166566 0.75 0.54945899] [0.83166566 0.75 0.95054101] [0.66833434 0.25 0.45054101] [0.48588918 0.25 0.81872436] [0.01411082 0.75 0.31872436] [0.51411082 0.75 0.18127564] [0.98588918 0.25 0.68127564]] cellpar = Cell([[5.455928031624421, -1.6941298766913735e-36, 0.0], [4.903278385098165e-36, 2.6154654270310687, 0.0], [0.0, 0.0, 6.759400573241732]]) forces = [[-1.31988143e-10 -5.15809606e-31 1.68948677e-09] [ 1.31988143e-10 -4.09838719e-47 1.68948677e-09] [ 1.31988143e-10 5.15809606e-31 -1.68948677e-09] [-1.31988143e-10 4.09838719e-47 -1.68948677e-09] [ 7.06879325e-09 -2.19494351e-45 2.86218937e-09] [-7.06879325e-09 1.03161921e-30 2.86218937e-09] [-7.06879325e-09 2.19494351e-45 -2.86218937e-09] [ 7.06879325e-09 1.03161921e-30 -2.86218937e-09] [ 1.46410573e-09 5.15809606e-31 3.06092086e-09] [-1.46410573e-09 -1.03161921e-30 3.06092086e-09] [-1.46410573e-09 -5.15809606e-31 -3.06092086e-09] [ 1.46410573e-09 -4.54622062e-46 -3.06092086e-09]] stress = [-3.42879773e-11 -8.84094410e-11 -3.25435946e-11 0.00000000e+00 0.00000000e+00 -1.38204704e-32] energy per atom = -5.153960536695848 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0