element(s): ['Fe', 'N'] AFLOW prototype label: A8B_tI18_139_deh_a Parameter names: ['a', 'c/a', 'z3', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0358', '1.0631565', '0.69537202', '0.76161587'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'N'] representative atom coordinates = [[0. 0.5 0.25 ] [0. 0. 0.69537202] [0.76161587 0.76161587 0. ] [0. 0. 0. ]] spacegroup = 139 cell = [[6.0358, 0, 0], [0, 6.0358, 0], [0, 0, 6.417]] ========================================= Step Time Energy fmax BFGS: 0 17:08:29 -184.001948 7.4797 BFGS: 1 17:08:29 -185.398944 6.7721 BFGS: 2 17:08:29 -186.187757 6.0611 BFGS: 3 17:08:29 -186.845153 5.6175 BFGS: 4 17:08:29 -187.476130 5.2500 BFGS: 5 17:08:29 -188.073475 4.9151 BFGS: 6 17:08:29 -188.630441 4.5916 BFGS: 7 17:08:29 -189.142620 4.2650 BFGS: 8 17:08:29 -189.608817 3.9358 BFGS: 9 17:08:30 -190.029957 3.5882 BFGS: 10 17:08:30 -190.406670 3.2326 BFGS: 11 17:08:30 -190.740374 2.8676 BFGS: 12 17:08:30 -191.033042 2.4962 BFGS: 13 17:08:30 -191.287234 2.1255 BFGS: 14 17:08:30 -191.506005 1.7502 BFGS: 15 17:08:30 -191.692580 1.3784 BFGS: 16 17:08:30 -191.851245 1.3927 BFGS: 17 17:08:30 -191.987154 1.6468 BFGS: 18 17:08:30 -192.106289 1.8756 BFGS: 19 17:08:30 -192.215735 2.0772 BFGS: 20 17:08:30 -192.320922 2.2534 BFGS: 21 17:08:30 -192.418324 2.3930 BFGS: 22 17:08:30 -192.510209 2.5038 BFGS: 23 17:08:30 -192.600492 2.5974 BFGS: 24 17:08:30 -192.691134 2.6799 BFGS: 25 17:08:30 -192.782853 2.7630 BFGS: 26 17:08:30 -192.875785 2.8507 BFGS: 27 17:08:30 -192.971200 2.9426 BFGS: 28 17:08:30 -193.070156 3.0352 BFGS: 29 17:08:30 -193.173506 3.1269 BFGS: 30 17:08:30 -193.281862 3.2155 BFGS: 31 17:08:30 -193.395628 3.2999 BFGS: 32 17:08:30 -193.515821 3.3740 BFGS: 33 17:08:30 -193.641995 3.4487 BFGS: 34 17:08:30 -193.774054 3.5249 BFGS: 35 17:08:30 -193.911943 3.5953 BFGS: 36 17:08:30 -194.055335 3.6495 BFGS: 37 17:08:30 -194.203712 3.6990 BFGS: 38 17:08:30 -194.356750 3.7423 BFGS: 39 17:08:30 -194.514170 3.7806 BFGS: 40 17:08:31 -194.675619 3.8134 BFGS: 41 17:08:31 -194.840760 3.8412 BFGS: 42 17:08:31 -195.009214 3.8639 BFGS: 43 17:08:31 -195.180603 3.8818 BFGS: 44 17:08:31 -195.354521 3.8949 BFGS: 45 17:08:31 -195.530907 3.9123 BFGS: 46 17:08:31 -195.709199 3.9169 BFGS: 47 17:08:31 -195.888619 3.9145 BFGS: 48 17:08:31 -196.068799 3.9093 BFGS: 49 17:08:31 -196.249162 3.8983 BFGS: 50 17:08:31 -196.429238 3.8840 BFGS: 51 17:08:31 -196.608468 3.8642 BFGS: 52 17:08:31 -196.786908 3.8546 BFGS: 53 17:08:31 -196.963584 3.8231 BFGS: 54 17:08:31 -197.137786 3.7866 BFGS: 55 17:08:31 -197.308917 3.7385 BFGS: 56 17:08:32 -197.476424 3.6882 BFGS: 57 17:08:32 -197.639626 3.6287 BFGS: 58 17:08:32 -197.797997 3.5618 BFGS: 59 17:08:32 -197.950948 3.4854 BFGS: 60 17:08:32 -198.097979 3.4006 BFGS: 61 17:08:32 -198.238580 3.3058 BFGS: 62 17:08:32 -198.372321 3.2018 BFGS: 63 17:08:33 -198.498794 3.0875 BFGS: 64 17:08:33 -198.617746 2.9698 BFGS: 65 17:08:33 -198.728909 2.8327 BFGS: 66 17:08:33 -198.832065 2.6888 BFGS: 67 17:08:33 -198.927016 2.5309 BFGS: 68 17:08:33 -199.013834 2.3645 BFGS: 69 17:08:33 -199.092499 2.1902 BFGS: 70 17:08:33 -199.163319 2.0009 BFGS: 71 17:08:33 -199.226508 1.8057 BFGS: 72 17:08:33 -199.282118 1.5933 BFGS: 73 17:08:33 -199.330483 1.3675 BFGS: 74 17:08:33 -199.372011 1.1275 BFGS: 75 17:08:33 -199.407564 0.9668 BFGS: 76 17:08:33 -199.437125 0.8683 BFGS: 77 17:08:33 -199.461008 0.6989 BFGS: 78 17:08:33 -199.478458 0.4276 BFGS: 79 17:08:34 -199.486529 0.2290 BFGS: 80 17:08:34 -199.492999 0.0935 BFGS: 81 17:08:34 -199.494158 0.0274 BFGS: 82 17:08:34 -199.494246 0.0149 BFGS: 83 17:08:34 -199.494249 0.0072 BFGS: 84 17:08:34 -199.494249 0.0001 BFGS: 85 17:08:34 -199.494249 0.0000 BFGS: 86 17:08:34 -199.494249 0.0000 BFGS: 87 17:08:34 -199.494249 0.0000 BFGS: 88 17:08:34 -199.494249 0.0000 Minimization converged after 88 steps. Maximum force component: 1.2689267812994141e-09 eV/Angstrom Maximum stress component: 8.590384487286097e-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', 'N', 'N'] basis = [[0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.00000000e+00 2.50000000e-01] [3.32801086e-33 5.00000000e-01 7.50000000e-01] [5.00000000e-01 1.00000000e+00 7.50000000e-01] [9.13671461e-34 1.00000000e+00 7.39340994e-01] [0.00000000e+00 1.00000000e+00 2.60659006e-01] [5.00000000e-01 5.00000000e-01 2.39340994e-01] [5.00000000e-01 5.00000000e-01 7.60659006e-01] [7.39340994e-01 7.39340994e-01 6.63595916e-33] [2.60659006e-01 2.60659006e-01 7.05070660e-33] [2.60659006e-01 7.39340994e-01 6.63595916e-33] [7.39340994e-01 2.60659006e-01 6.22121171e-33] [2.39340994e-01 2.39340994e-01 5.00000000e-01] [7.60659006e-01 7.60659006e-01 5.00000000e-01] [7.60659006e-01 2.39340994e-01 5.00000000e-01] [2.39340994e-01 7.60659006e-01 5.00000000e-01] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[5.253657406703886, 2.8126582500066187e-36, 9.309222339324754e-33], [3.8249318432100414e-36, 5.253657406703863, 7.818297278377104e-17], [4.695835174477939e-33, 8.374175381190603e-16, 7.429793556679325]]) forces = [[ 5.18050617e-31 1.29512654e-31 -9.15792761e-31] [ 2.59025309e-31 2.59025309e-31 3.66317104e-30] [ 2.59025309e-31 1.29512654e-31 7.32634209e-31] [ 5.18050617e-31 -2.47727234e-46 -2.19790263e-30] [-7.43836324e-43 -1.32649797e-25 -1.17690467e-09] [ 6.47563272e-32 1.32649797e-25 1.17690467e-09] [-7.43836324e-43 -1.32649668e-25 -1.17690467e-09] [ 7.43836324e-43 1.32649668e-25 1.17690467e-09] [-1.26892678e-09 -1.26892678e-09 -1.88836957e-26] [ 1.26892678e-09 1.26892678e-09 1.88836957e-26] [ 1.26892678e-09 -1.26892678e-09 -1.88836957e-26] [-1.26892678e-09 1.26892678e-09 1.88836957e-26] [-1.26892678e-09 -1.26892678e-09 -1.88836957e-26] [ 1.26892678e-09 1.26892678e-09 1.88836500e-26] [ 1.26892678e-09 -1.26892678e-09 -1.88836500e-26] [-1.26892678e-09 1.26892678e-09 1.88836957e-26] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-8.59038449e-11 -8.59038449e-11 -1.72551031e-11 9.00531196e-27 7.57867365e-33 -2.72836370e-48] energy per atom = -11.083013840714608 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A8B_tI18_139_deh_a, while relaxed is A8B_cF36_225_ce_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.