element(s): ['Fe', 'N'] AFLOW prototype label: A2B_oP12_60_d_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8645', '1.188673', '1.0941104', '0.63306155', '0.72985597', '0.15054554', '0.90642371'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'N'] representative atom coordinates = [[0.72985597 0.15054554 0.90642371] [0. 0.63306155 0.25 ]] spacegroup = 60 cell = [[4.8645, 0, 0], [0, 5.7823, 0], [0, 0, 5.3223]] ========================================= Step Time Energy fmax BFGS: 0 15:34:25 -139.392645 12.7755 BFGS: 1 15:34:25 -143.057615 12.8803 BFGS: 2 15:34:25 -144.941569 12.5472 BFGS: 3 15:34:25 -146.627469 12.1457 BFGS: 4 15:34:25 -148.211786 11.6958 BFGS: 5 15:34:25 -149.724355 11.2291 BFGS: 6 15:34:25 -151.173977 10.7440 BFGS: 7 15:34:25 -152.562080 10.2682 BFGS: 8 15:34:25 -153.886067 9.7755 BFGS: 9 15:34:25 -155.151524 9.2718 BFGS: 10 15:34:25 -156.360332 8.7692 BFGS: 11 15:34:25 -157.515995 8.2699 BFGS: 12 15:34:25 -158.627848 7.8052 BFGS: 13 15:34:25 -159.704953 7.3420 BFGS: 14 15:34:25 -160.765817 6.9192 BFGS: 15 15:34:25 -161.825456 6.5421 BFGS: 16 15:34:25 -162.885740 6.1894 BFGS: 17 15:34:25 -163.950156 5.8606 BFGS: 18 15:34:25 -165.012316 5.5697 BFGS: 19 15:34:25 -166.057584 5.2979 BFGS: 20 15:34:25 -167.071145 5.0694 BFGS: 21 15:34:25 -168.038777 4.8844 BFGS: 22 15:34:25 -168.941391 4.7115 BFGS: 23 15:34:25 -169.783595 4.5574 BFGS: 24 15:34:25 -170.575748 4.4212 BFGS: 25 15:34:25 -171.333934 4.3065 BFGS: 26 15:34:25 -172.072605 4.2140 BFGS: 27 15:34:25 -172.800827 4.1330 BFGS: 28 15:34:25 -173.525931 4.0685 BFGS: 29 15:34:25 -174.251248 4.0088 BFGS: 30 15:34:25 -174.978113 3.9988 BFGS: 31 15:34:25 -175.705592 4.6674 BFGS: 32 15:34:25 -176.434475 5.3400 BFGS: 33 15:34:25 -177.164922 6.0156 BFGS: 34 15:34:25 -177.897928 6.6647 BFGS: 35 15:34:25 -178.634063 7.3534 BFGS: 36 15:34:25 -179.371507 8.0536 BFGS: 37 15:34:25 -180.111637 8.7675 BFGS: 38 15:34:26 -180.854061 9.4923 BFGS: 39 15:34:26 -181.600346 10.2361 BFGS: 40 15:34:26 -182.351067 10.9993 BFGS: 41 15:34:26 -183.104593 11.7754 BFGS: 42 15:34:26 -183.856879 12.5874 BFGS: 43 15:34:26 -184.600768 13.4012 BFGS: 44 15:34:26 -185.329213 14.2224 BFGS: 45 15:34:26 -186.029108 15.0403 BFGS: 46 15:34:26 -186.679571 15.8331 BFGS: 47 15:34:26 -187.257307 16.5683 BFGS: 48 15:34:26 -187.740588 17.1962 BFGS: 49 15:34:26 -188.116027 17.6504 BFGS: 50 15:34:26 -188.400713 17.8162 BFGS: 51 15:34:26 -188.666403 17.5149 BFGS: 52 15:34:26 -189.036519 16.5499 BFGS: 53 15:34:26 -189.503313 15.1982 BFGS: 54 15:34:26 -190.042812 13.6973 BFGS: 55 15:34:26 -190.642739 12.1335 BFGS: 56 15:34:26 -191.278347 10.5526 BFGS: 57 15:34:26 -191.922844 9.0017 BFGS: 58 15:34:27 -192.553418 8.1331 BFGS: 59 15:34:27 -193.153794 7.5975 BFGS: 60 15:34:27 -193.708533 7.0512 BFGS: 61 15:34:27 -194.217809 6.4814 BFGS: 62 15:34:27 -194.679773 5.8977 BFGS: 63 15:34:27 -195.095842 5.2972 BFGS: 64 15:34:27 -195.467741 4.6768 BFGS: 65 15:34:27 -195.799676 4.0165 BFGS: 66 15:34:27 -196.094523 3.3707 BFGS: 67 15:34:27 -196.323473 3.3219 BFGS: 68 15:34:27 -196.495249 3.0175 BFGS: 69 15:34:27 -196.637344 2.7295 BFGS: 70 15:34:27 -196.774878 2.2264 BFGS: 71 15:34:27 -196.883736 1.2303 BFGS: 72 15:34:27 -196.942847 0.4183 BFGS: 73 15:34:27 -196.951512 0.2098 BFGS: 74 15:34:28 -196.952915 0.1640 BFGS: 75 15:34:28 -196.953916 0.0906 BFGS: 76 15:34:28 -196.954336 0.0379 BFGS: 77 15:34:28 -196.954401 0.0147 BFGS: 78 15:34:28 -196.954407 0.0084 BFGS: 79 15:34:28 -196.954409 0.0067 BFGS: 80 15:34:28 -196.954410 0.0027 BFGS: 81 15:34:28 -196.954410 0.0007 BFGS: 82 15:34:28 -196.954411 0.0003 BFGS: 83 15:34:28 -196.954411 0.0002 BFGS: 84 15:34:28 -196.954411 0.0001 BFGS: 85 15:34:28 -196.954411 0.0000 BFGS: 86 15:34:28 -196.954411 0.0000 BFGS: 87 15:34:28 -196.954411 0.0000 BFGS: 88 15:34:28 -196.954411 0.0000 BFGS: 89 15:34:28 -196.954411 0.0000 BFGS: 90 15:34:28 -196.954411 0.0000 Minimization converged after 90 steps. Maximum force component: 6.818352250310262e-09 eV/Angstrom Maximum stress component: 5.571528958976459e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'N', 'N', 'N', 'N'] basis = [[8.25767424e-01 1.74232576e-01 1.00000000e+00] [6.74232576e-01 3.25767424e-01 5.00000000e-01] [1.74232576e-01 1.74232576e-01 5.00000000e-01] [3.25767424e-01 3.25767424e-01 6.86616722e-12] [1.74232576e-01 8.25767424e-01 6.86616666e-12] [3.25767424e-01 6.74232576e-01 5.00000000e-01] [8.25767424e-01 8.25767424e-01 5.00000000e-01] [6.74232576e-01 6.74232576e-01 1.00000000e+00] [9.12918511e-17 5.00000000e-01 2.50000000e-01] [5.00000000e-01 4.09117185e-12 7.50000000e-01] [9.12918511e-17 5.00000000e-01 7.50000000e-01] [5.00000000e-01 1.00000000e+00 2.50000000e-01]] cellpar = Cell([[4.7733777272420514, 2.0356007364763484e-35, 0.0], [7.962447833645251e-35, 4.773377727184363, 0.0], [0.0, 0.0, 4.253657215839721]]) forces = [[-2.04473204e-09 6.81835225e-09 1.07908612e-09] [ 2.04473204e-09 -6.81835225e-09 1.07908612e-09] [ 2.04473204e-09 6.81835225e-09 -1.07908612e-09] [-2.04473204e-09 -6.81835225e-09 -1.07908612e-09] [ 2.04473204e-09 -6.81835225e-09 -1.07908612e-09] [-2.04473204e-09 6.81835225e-09 -1.07908612e-09] [-2.04473204e-09 -6.81835225e-09 1.07908612e-09] [ 2.04473204e-09 6.81835225e-09 1.07908612e-09] [ 7.53106215e-30 1.70531625e-09 -4.19442985e-31] [-2.84462962e-44 -1.70531625e-09 0.00000000e+00] [-7.53106215e-30 -1.70531625e-09 0.00000000e+00] [ 2.84462962e-44 1.70531625e-09 -1.67777194e-30]] stress = [-1.54592875e-10 -2.31046951e-10 5.57152896e-10 0.00000000e+00 0.00000000e+00 3.46217351e-32] 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_60_d_c, 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.