element(s): ['Fe', 'N'] AFLOW prototype label: A2B_oP12_29_2a_a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.7186', '0.85416011', '0.9109922', '0.62745939', '0.99469621', '0.99680394', '0.60486893', '0.51290295', '0.33505277', '0.38746236', '0.24410437', '0.16814329'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'N'] representative atom coordinates = [[0.62745939 0.99469621 0.99680394] [0.60486893 0.51290295 0.33505277] [0.38746236 0.24410437 0.16814329]] spacegroup = 29 cell = [[5.7186, 0, 0], [0, 4.8846, 0], [0, 0, 5.2096]] ========================================= Step Time Energy fmax BFGS: 0 14:44:16 -144.505281 12.009228 BFGS: 1 14:44:16 -147.138797 11.709316 BFGS: 2 14:44:16 -149.031394 11.320212 BFGS: 3 14:44:16 -150.748868 10.934427 BFGS: 4 14:44:16 -152.334803 10.512651 BFGS: 5 14:44:16 -153.817997 10.070502 BFGS: 6 14:44:17 -155.218465 9.609171 BFGS: 7 14:44:17 -156.548438 9.165673 BFGS: 8 14:44:17 -157.811853 8.687497 BFGS: 9 14:44:17 -159.016772 8.221063 BFGS: 10 14:44:17 -160.175037 7.747367 BFGS: 11 14:44:17 -161.291982 7.304422 BFGS: 12 14:44:17 -162.376020 6.876366 BFGS: 13 14:44:17 -163.429796 6.474266 BFGS: 14 14:44:18 -164.448627 6.087974 BFGS: 15 14:44:18 -165.424382 5.725264 BFGS: 16 14:44:18 -166.345172 5.397791 BFGS: 17 14:44:18 -167.205939 5.105759 BFGS: 18 14:44:18 -168.015300 4.844353 BFGS: 19 14:44:18 -168.791947 4.613349 BFGS: 20 14:44:18 -169.551745 4.402724 BFGS: 21 14:44:18 -170.304125 4.209443 BFGS: 22 14:44:18 -171.057185 4.042236 BFGS: 23 14:44:19 -171.810840 3.889256 BFGS: 24 14:44:19 -172.566317 3.759491 BFGS: 25 14:44:19 -173.318975 3.706816 BFGS: 26 14:44:19 -174.069945 4.071659 BFGS: 27 14:44:19 -174.813330 4.457908 BFGS: 28 14:44:19 -175.553124 4.962341 BFGS: 29 14:44:19 -176.282941 5.748596 BFGS: 30 14:44:20 -177.009157 6.546460 BFGS: 31 14:44:20 -177.727580 7.371524 BFGS: 32 14:44:20 -178.441848 8.185129 BFGS: 33 14:44:20 -179.150436 9.060985 BFGS: 34 14:44:21 -179.855712 9.953352 BFGS: 35 14:44:21 -180.557619 10.869575 BFGS: 36 14:44:21 -181.257322 11.807446 BFGS: 37 14:44:21 -181.954715 12.766984 BFGS: 38 14:44:21 -182.648309 13.745689 BFGS: 39 14:44:22 -183.334177 14.749965 BFGS: 40 14:44:22 -184.006798 15.765032 BFGS: 41 14:44:22 -184.655340 16.786942 BFGS: 42 14:44:22 -185.267710 17.793673 BFGS: 43 14:44:23 -185.827412 18.772732 BFGS: 44 14:44:23 -186.315372 19.662678 BFGS: 45 14:44:23 -186.718901 20.429217 BFGS: 46 14:44:23 -187.039944 20.947603 BFGS: 47 14:44:23 -187.328927 21.120672 BFGS: 48 14:44:23 -187.743199 20.610862 BFGS: 49 14:44:23 -188.404186 19.304348 BFGS: 50 14:44:23 -189.156346 17.779735 BFGS: 51 14:44:24 -189.977145 16.158550 BFGS: 52 14:44:24 -190.843180 14.506293 BFGS: 53 14:44:24 -191.713230 12.869410 BFGS: 54 14:44:24 -192.564887 11.263092 BFGS: 55 14:44:24 -193.369182 9.747874 BFGS: 56 14:44:24 -194.111708 8.260452 BFGS: 57 14:44:24 -194.782415 6.840151 BFGS: 58 14:44:24 -195.375923 5.491598 BFGS: 59 14:44:24 -195.883379 4.203471 BFGS: 60 14:44:25 -196.301693 2.981507 BFGS: 61 14:44:25 -196.623428 1.935872 BFGS: 62 14:44:25 -196.841950 1.145628 BFGS: 63 14:44:25 -196.940061 0.372993 BFGS: 64 14:44:25 -196.945628 0.440861 BFGS: 65 14:44:25 -196.950950 0.349422 BFGS: 66 14:44:25 -196.953734 0.144628 BFGS: 67 14:44:25 -196.954279 0.069199 BFGS: 68 14:44:25 -196.954354 0.046842 BFGS: 69 14:44:26 -196.954385 0.027744 BFGS: 70 14:44:26 -196.954406 0.008341 BFGS: 71 14:44:26 -196.954410 0.004248 BFGS: 72 14:44:26 -196.954410 0.001903 BFGS: 73 14:44:26 -196.954410 0.001356 BFGS: 74 14:44:26 -196.954411 0.000556 BFGS: 75 14:44:26 -196.954411 0.000243 BFGS: 76 14:44:26 -196.954411 0.000082 BFGS: 77 14:44:26 -196.954411 0.000039 BFGS: 78 14:44:26 -196.954411 0.000025 BFGS: 79 14:44:26 -196.954411 0.000011 BFGS: 80 14:44:27 -196.954411 0.000003 BFGS: 81 14:44:27 -196.954411 0.000001 BFGS: 82 14:44:27 -196.954411 0.000000 BFGS: 83 14:44:27 -196.954411 0.000000 BFGS: 84 14:44:27 -196.954411 0.000000 BFGS: 85 14:44:27 -196.954411 0.000000 BFGS: 86 14:44:27 -196.954411 0.000000 Minimization converged after 86 steps. Maximum force component: 5.649816410625341e-09 eV/Angstrom Maximum stress component: 2.0092060621316997e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'N', 'N', 'N', 'N'] basis = [[0.57576742 0.07576742 0.91666667] [0.42423258 0.92423258 0.41666667] [0.07576742 0.92423258 0.91666667] [0.92423258 0.07576742 0.41666667] [0.57576742 0.42423258 0.41666667] [0.42423258 0.57576742 0.91666667] [0.07576742 0.57576742 0.41666667] [0.92423258 0.42423258 0.91666667] [0.25 0.25 0.16666667] [0.75 0.75 0.66666667] [0.75 0.75 0.16666667] [0.25 0.25 0.66666667]] cellpar = Cell([4.77337772726025, 4.773377727248563, 4.253657215795943]) forces = [[-2.36914918e-09 5.64981641e-09 1.99469234e-09] [ 2.36914918e-09 -5.64981641e-09 1.99469234e-09] [-2.36914918e-09 -5.64981641e-09 1.99469234e-09] [ 2.36914918e-09 5.64981641e-09 1.99469234e-09] [-2.14393412e-10 2.53274643e-09 1.92362411e-09] [ 2.14393412e-10 -2.53274643e-09 1.92362411e-09] [-2.14393412e-10 -2.53274643e-09 1.92362411e-09] [ 2.14393412e-10 2.53274643e-09 1.92362411e-09] [ 2.06933855e-09 1.30661124e-09 -3.91831791e-09] [-2.06933855e-09 -1.30661124e-09 -3.91831791e-09] [ 2.06933855e-09 -1.30661124e-09 -3.91831791e-09] [-2.06933855e-09 1.30661124e-09 -3.91831791e-09]] stress = [1.75484138e-10 7.57560498e-11 2.00920606e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -16.412867543321187 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oP12_29_2a_a, while relaxed is A2B_tI12_140_h_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.