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 16:15:17 -144.505281 12.009228 BFGS: 1 16:15:18 -147.138797 11.709316 BFGS: 2 16:15:18 -149.031394 11.320212 BFGS: 3 16:15:18 -150.748868 10.934427 BFGS: 4 16:15:19 -152.334803 10.512651 BFGS: 5 16:15:19 -153.817997 10.070502 BFGS: 6 16:15:20 -155.218465 9.609171 BFGS: 7 16:15:20 -156.548438 9.165673 BFGS: 8 16:15:21 -157.811853 8.687497 BFGS: 9 16:15:21 -159.016772 8.221063 BFGS: 10 16:15:22 -160.175037 7.747367 BFGS: 11 16:15:22 -161.291982 7.304422 BFGS: 12 16:15:23 -162.376020 6.876366 BFGS: 13 16:15:24 -163.429796 6.474266 BFGS: 14 16:15:24 -164.448627 6.087974 BFGS: 15 16:15:25 -165.424382 5.725264 BFGS: 16 16:15:26 -166.345172 5.397791 BFGS: 17 16:15:26 -167.205939 5.105759 BFGS: 18 16:15:27 -168.015300 4.844353 BFGS: 19 16:15:28 -168.791947 4.613349 BFGS: 20 16:15:28 -169.551745 4.402724 BFGS: 21 16:15:28 -170.304125 4.209443 BFGS: 22 16:15:28 -171.057185 4.042236 BFGS: 23 16:15:29 -171.810840 3.889256 BFGS: 24 16:15:29 -172.566317 3.759491 BFGS: 25 16:15:29 -173.318975 3.706816 BFGS: 26 16:15:29 -174.069945 4.071659 BFGS: 27 16:15:29 -174.813330 4.457908 BFGS: 28 16:15:30 -175.553124 4.962341 BFGS: 29 16:15:30 -176.282941 5.748596 BFGS: 30 16:15:30 -177.009157 6.546460 BFGS: 31 16:15:31 -177.727580 7.371524 BFGS: 32 16:15:31 -178.441848 8.185129 BFGS: 33 16:15:32 -179.150436 9.060985 BFGS: 34 16:15:32 -179.855712 9.953352 BFGS: 35 16:15:33 -180.557619 10.869575 BFGS: 36 16:15:33 -181.257322 11.807446 BFGS: 37 16:15:34 -181.954715 12.766984 BFGS: 38 16:15:34 -182.648309 13.745689 BFGS: 39 16:15:34 -183.334177 14.749965 BFGS: 40 16:15:35 -184.006798 15.765032 BFGS: 41 16:15:35 -184.655340 16.786942 BFGS: 42 16:15:36 -185.267710 17.793673 BFGS: 43 16:15:36 -185.827412 18.772732 BFGS: 44 16:15:37 -186.315372 19.662678 BFGS: 45 16:15:38 -186.718901 20.429217 BFGS: 46 16:15:39 -187.039944 20.947603 BFGS: 47 16:15:39 -187.328927 21.120672 BFGS: 48 16:15:40 -187.743199 20.610862 BFGS: 49 16:15:41 -188.404186 19.304348 BFGS: 50 16:15:41 -189.156346 17.779735 BFGS: 51 16:15:42 -189.977145 16.158550 BFGS: 52 16:15:43 -190.843180 14.506293 BFGS: 53 16:15:43 -191.713230 12.869410 BFGS: 54 16:15:44 -192.564887 11.263092 BFGS: 55 16:15:45 -193.369182 9.747874 BFGS: 56 16:15:45 -194.111708 8.260452 BFGS: 57 16:15:46 -194.782415 6.840151 BFGS: 58 16:15:46 -195.375923 5.491598 BFGS: 59 16:15:47 -195.883379 4.203471 BFGS: 60 16:15:48 -196.301693 2.981507 BFGS: 61 16:15:49 -196.623428 1.935872 BFGS: 62 16:15:50 -196.841950 1.145628 BFGS: 63 16:15:51 -196.940061 0.372993 BFGS: 64 16:15:52 -196.945628 0.440861 BFGS: 65 16:15:52 -196.950950 0.349422 BFGS: 66 16:15:53 -196.953734 0.144628 BFGS: 67 16:15:54 -196.954279 0.069199 BFGS: 68 16:15:54 -196.954354 0.046842 BFGS: 69 16:15:55 -196.954385 0.027744 BFGS: 70 16:15:55 -196.954406 0.008341 BFGS: 71 16:15:55 -196.954410 0.004248 BFGS: 72 16:15:56 -196.954410 0.001903 BFGS: 73 16:15:56 -196.954410 0.001356 BFGS: 74 16:15:56 -196.954411 0.000556 BFGS: 75 16:15:57 -196.954411 0.000243 BFGS: 76 16:15:57 -196.954411 0.000082 BFGS: 77 16:15:58 -196.954411 0.000039 BFGS: 78 16:15:58 -196.954411 0.000025 BFGS: 79 16:15:58 -196.954411 0.000011 BFGS: 80 16:15:59 -196.954411 0.000003 BFGS: 81 16:15:59 -196.954411 0.000001 BFGS: 82 16:16:00 -196.954411 0.000000 BFGS: 83 16:16:00 -196.954411 0.000000 BFGS: 84 16:16:00 -196.954411 0.000000 BFGS: 85 16:16:01 -196.954411 0.000000 BFGS: 86 16:16:01 -196.954411 0.000000 Minimization converged after 86 steps. Maximum force component: 5.649884990329432e-09 eV/Angstrom Maximum stress component: 2.009240443680798e-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, 4.773377727248564, 4.253657215795943]) forces = [[-2.36917781e-09 5.64988499e-09 1.99470246e-09] [ 2.36917781e-09 -5.64988499e-09 1.99470246e-09] [-2.36917781e-09 -5.64988499e-09 1.99470246e-09] [ 2.36917781e-09 5.64988499e-09 1.99470246e-09] [-2.14369973e-10 2.53279570e-09 1.92362157e-09] [ 2.14369973e-10 -2.53279570e-09 1.92362157e-09] [-2.14369973e-10 -2.53279570e-09 1.92362157e-09] [ 2.14369973e-10 2.53279570e-09 1.92362157e-09] [ 2.06932248e-09 1.30665882e-09 -3.91832349e-09] [-2.06932248e-09 -1.30665882e-09 -3.91832349e-09] [ 2.06932248e-09 -1.30665882e-09 -3.91832349e-09] [-2.06932248e-09 1.30665882e-09 -3.91832349e-09]] stress = [1.75488506e-10 7.57626071e-11 2.00924044e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -16.41286754332118 =============================================== 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.