element(s): ['Fe', 'N'] AFLOW prototype label: A3B_oC16_20_ac_b Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.7353', '1.8720461', '0.98618884', '0.33677375', '0.32728118', '0.34607425', '0.65101362', '0.011281863'] Parameter values for parameter set 1: ['5.0296', '1.7527239', '0.88559726', '0.74164243', '0.35728193', '0.33370253', '0.31367871', '0.50228474'] model name: MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'N'] representative atom coordinates = [[0.33677375 0. 0. ] [0.84607425 0.15101362 0.01128186] [0. 0.32728118 0.25 ]] spacegroup = 20 cell = [[4.7353, 0, 0], [0, 8.8647, 0], [0, 0, 4.6699]] ========================================= Step Time Energy fmax BFGS: 0 15:45:27 -68.953237 2.0682 BFGS: 1 15:45:27 -69.297055 2.0189 BFGS: 2 15:45:27 -69.824939 1.9235 BFGS: 3 15:45:27 -70.290833 1.8161 BFGS: 4 15:45:27 -70.696096 1.6998 BFGS: 5 15:45:27 -71.041940 1.5775 BFGS: 6 15:45:27 -71.330018 1.4504 BFGS: 7 15:45:27 -71.563192 1.3183 BFGS: 8 15:45:27 -71.745830 1.1820 BFGS: 9 15:45:27 -71.883934 1.0438 BFGS: 10 15:45:27 -71.985374 0.9075 BFGS: 11 15:45:27 -72.060028 0.7766 BFGS: 12 15:45:27 -72.119151 0.6547 BFGS: 13 15:45:27 -72.172969 0.5443 BFGS: 14 15:45:27 -72.227861 0.5012 BFGS: 15 15:45:27 -72.286205 0.5291 BFGS: 16 15:45:27 -72.348107 0.5367 BFGS: 17 15:45:27 -72.412402 0.5250 BFGS: 18 15:45:27 -72.477078 0.4953 BFGS: 19 15:45:27 -72.539497 0.4472 BFGS: 20 15:45:27 -72.596288 0.3794 BFGS: 21 15:45:27 -72.643224 0.2910 BFGS: 22 15:45:27 -72.674516 0.2369 BFGS: 23 15:45:27 -72.686278 0.2178 BFGS: 24 15:45:27 -72.708361 0.1691 BFGS: 25 15:45:27 -72.716505 0.1723 BFGS: 26 15:45:27 -72.726754 0.2004 BFGS: 27 15:45:27 -72.732992 0.2438 BFGS: 28 15:45:27 -72.737016 0.2756 BFGS: 29 15:45:27 -72.739846 0.3048 BFGS: 30 15:45:27 -72.747053 0.2657 BFGS: 31 15:45:27 -72.755276 0.2139 BFGS: 32 15:45:27 -72.762357 0.1712 BFGS: 33 15:45:27 -72.769044 0.1628 BFGS: 34 15:45:27 -72.774991 0.1366 BFGS: 35 15:45:27 -72.779722 0.0898 BFGS: 36 15:45:27 -72.782619 0.0573 BFGS: 37 15:45:27 -72.783696 0.0546 BFGS: 38 15:45:27 -72.784902 0.0557 BFGS: 39 15:45:27 -72.785231 0.0510 BFGS: 40 15:45:27 -72.785776 0.0322 BFGS: 41 15:45:27 -72.786630 0.0215 BFGS: 42 15:45:27 -72.786810 0.0150 BFGS: 43 15:45:27 -72.786933 0.0139 BFGS: 44 15:45:27 -72.787002 0.0157 BFGS: 45 15:45:27 -72.787079 0.0180 BFGS: 46 15:45:27 -72.787113 0.0180 BFGS: 47 15:45:27 -72.787134 0.0165 BFGS: 48 15:45:27 -72.787152 0.0139 BFGS: 49 15:45:27 -72.787173 0.0136 BFGS: 50 15:45:27 -72.787198 0.0160 BFGS: 51 15:45:27 -72.787232 0.0173 BFGS: 52 15:45:27 -72.787288 0.0165 BFGS: 53 15:45:27 -72.787220 0.0715 BFGS: 54 15:45:27 -72.787404 0.0094 BFGS: 55 15:45:27 -72.787402 0.0071 BFGS: 56 15:45:27 -72.787425 0.0057 BFGS: 57 15:45:27 -72.787427 0.0122 BFGS: 58 15:45:27 -72.787434 0.0054 BFGS: 59 15:45:27 -72.787437 0.0050 BFGS: 60 15:45:27 -72.787391 0.0440 BFGS: 61 15:45:27 -72.787439 0.0047 BFGS: 62 15:45:27 -72.787441 0.0045 BFGS: 63 15:45:27 -72.787263 0.0950 BFGS: 64 15:45:27 -72.787442 0.0043 BFGS: 65 15:45:27 -72.787443 0.0041 BFGS: 66 15:45:27 -72.787287 0.0863 BFGS: 67 15:45:27 -72.787444 0.0037 BFGS: 68 15:45:27 -72.787444 0.0029 BFGS: 69 15:45:27 -72.787399 0.0398 BFGS: 70 15:45:27 -72.787445 0.0025 BFGS: 71 15:45:27 -72.787445 0.0022 BFGS: 72 15:45:27 -72.787432 0.0216 BFGS: 73 15:45:27 -72.787445 0.0013 BFGS: 74 15:45:27 -72.787446 0.0001 BFGS: 75 15:45:27 -72.787446 0.0000 BFGS: 76 15:45:27 -72.787446 0.0000 BFGS: 77 15:45:27 -72.787446 0.0000 BFGS: 78 15:45:27 -72.787446 0.0000 BFGS: 79 15:45:27 -72.787446 0.0000 BFGS: 80 15:45:28 -72.787446 0.0000 Minimization converged after 80 steps. Maximum force component: 6.456745083906203e-09 eV/Angstrom Maximum stress component: 2.9920016227988596e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'N', 'N', 'N', 'N'] basis = [[3.32017197e-01 0.00000000e+00 0.00000000e+00] [6.67982803e-01 0.00000000e+00 5.00000000e-01] [8.32017197e-01 5.00000000e-01 0.00000000e+00] [1.67982803e-01 5.00000000e-01 5.00000000e-01] [8.33991402e-01 1.66008598e-01 1.00000000e+00] [1.66008598e-01 8.33991402e-01 5.00000000e-01] [1.66008598e-01 1.66008598e-01 5.00000000e-01] [8.33991402e-01 8.33991402e-01 3.31297212e-11] [3.33991402e-01 6.66008598e-01 1.00000000e+00] [6.66008598e-01 3.33991402e-01 5.00000000e-01] [6.66008598e-01 6.66008598e-01 5.00000000e-01] [3.33991402e-01 3.33991402e-01 3.31297212e-11] [1.00000000e+00 3.33333333e-01 2.50000000e-01] [1.00000000e+00 6.66666667e-01 7.50000000e-01] [5.00000000e-01 8.33333333e-01 2.50000000e-01] [5.00000000e-01 1.66666667e-01 7.50000000e-01]] cellpar = Cell([4.716753499435496, 8.169656709086231, 4.315971550691348]) forces = [[-6.45674508e-09 0.00000000e+00 2.12793827e-31] [ 6.45674508e-09 0.00000000e+00 0.00000000e+00] [-6.45674508e-09 0.00000000e+00 -6.64980708e-32] [ 6.45674508e-09 0.00000000e+00 0.00000000e+00] [ 2.29964001e-09 3.02041646e-09 3.30351126e-09] [-2.29964001e-09 -3.02041646e-09 3.30351126e-09] [-2.29964001e-09 3.02041646e-09 -3.30351126e-09] [ 2.29964001e-09 -3.02041646e-09 -3.30351126e-09] [ 2.29964001e-09 3.02041646e-09 3.30351126e-09] [-2.29964001e-09 -3.02041646e-09 3.30351126e-09] [-2.29964001e-09 3.02041646e-09 -3.30351126e-09] [ 2.29964001e-09 -3.02041646e-09 -3.30351126e-09] [ 1.16276951e-31 9.60993103e-10 0.00000000e+00] [ 0.00000000e+00 -9.60993103e-10 -8.51175306e-31] [ 0.00000000e+00 9.60993103e-10 0.00000000e+00] [ 0.00000000e+00 -9.60993103e-10 0.00000000e+00]] stress = [-2.99200162e-10 -5.77754999e-12 -2.98675540e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.54921534711537 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'N'] representative atom coordinates = [[0.74164243 0. 0. ] [0.33370253 0.31367871 0.50228474] [0. 0.35728193 0.25 ]] spacegroup = 20 cell = [[5.0296, 0, 0], [0, 8.8155, 0], [0, 0, 4.4542]] ========================================= Step Time Energy fmax BFGS: 0 15:45:29 -68.668095 1.6706 BFGS: 1 15:45:29 -68.960156 1.6325 BFGS: 2 15:45:29 -69.517199 1.4627 BFGS: 3 15:45:29 -69.806603 2.0340 BFGS: 4 15:45:29 -70.009085 1.4184 BFGS: 5 15:45:29 -70.202715 1.3130 BFGS: 6 15:45:29 -70.390452 1.2837 BFGS: 7 15:45:29 -70.573858 1.1650 BFGS: 8 15:45:29 -70.745578 1.0565 BFGS: 9 15:45:29 -70.895793 0.9570 BFGS: 10 15:45:29 -71.013476 0.8453 BFGS: 11 15:45:29 -71.123591 1.0823 BFGS: 12 15:45:29 -71.225742 1.0390 BFGS: 13 15:45:29 -71.313279 0.9936 BFGS: 14 15:45:29 -71.409225 0.9488 BFGS: 15 15:45:29 -71.501748 0.9045 BFGS: 16 15:45:29 -71.591575 0.8659 BFGS: 17 15:45:29 -71.682567 0.8296 BFGS: 18 15:45:29 -71.769704 0.7909 BFGS: 19 15:45:29 -71.853607 0.7495 BFGS: 20 15:45:29 -71.934539 0.7045 BFGS: 21 15:45:29 -72.012870 0.6547 BFGS: 22 15:45:29 -72.088633 0.5981 BFGS: 23 15:45:29 -72.160800 0.6669 BFGS: 24 15:45:29 -72.226541 0.6496 BFGS: 25 15:45:29 -72.274201 0.7257 BFGS: 26 15:45:29 -72.310065 0.5970 BFGS: 27 15:45:29 -72.362810 0.5063 BFGS: 28 15:45:29 -72.408943 0.5602 BFGS: 29 15:45:29 -72.458506 0.5954 BFGS: 30 15:45:29 -72.491165 0.6852 BFGS: 31 15:45:29 -72.517600 0.6378 BFGS: 32 15:45:29 -72.559701 0.5652 BFGS: 33 15:45:29 -72.584558 0.5507 BFGS: 34 15:45:29 -72.629784 0.4786 BFGS: 35 15:45:29 -72.655670 0.4232 BFGS: 36 15:45:29 -72.672731 0.3695 BFGS: 37 15:45:29 -72.685342 0.3090 BFGS: 38 15:45:29 -72.696938 0.2552 BFGS: 39 15:45:29 -72.708552 0.2088 BFGS: 40 15:45:29 -72.719403 0.1733 BFGS: 41 15:45:29 -72.727455 0.1524 BFGS: 42 15:45:29 -72.732451 0.1563 BFGS: 43 15:45:29 -72.742187 0.1407 BFGS: 44 15:45:29 -72.752628 0.1442 BFGS: 45 15:45:29 -72.762368 0.1578 BFGS: 46 15:45:29 -72.769727 0.1245 BFGS: 47 15:45:29 -72.773374 0.1197 BFGS: 48 15:45:29 -72.775811 0.0983 BFGS: 49 15:45:29 -72.777360 0.0785 BFGS: 50 15:45:29 -72.778033 0.0684 BFGS: 51 15:45:29 -72.778362 0.0742 BFGS: 52 15:45:29 -72.778877 0.0784 BFGS: 53 15:45:29 -72.779845 0.0793 BFGS: 54 15:45:29 -72.781411 0.0716 BFGS: 55 15:45:29 -72.782993 0.0549 BFGS: 56 15:45:29 -72.783881 0.0573 BFGS: 57 15:45:29 -72.784248 0.0462 BFGS: 58 15:45:29 -72.784607 0.0436 BFGS: 59 15:45:29 -72.785475 0.0589 BFGS: 60 15:45:29 -72.786058 0.0374 BFGS: 61 15:45:29 -72.786303 0.0340 BFGS: 62 15:45:29 -72.786397 0.0325 BFGS: 63 15:45:29 -72.786419 0.0321 BFGS: 64 15:45:29 -72.786421 0.0317 BFGS: 65 15:45:29 -72.786421 0.0314 BFGS: 66 15:45:29 -72.786422 0.0308 BFGS: 67 15:45:30 -72.786423 0.0311 BFGS: 68 15:45:30 -72.786426 0.0320 BFGS: 69 15:45:30 -72.786432 0.0331 BFGS: 70 15:45:30 -72.786449 0.0349 BFGS: 71 15:45:30 -72.786491 0.0369 BFGS: 72 15:45:30 -72.786593 0.0384 BFGS: 73 15:45:30 -72.786801 0.0365 BFGS: 74 15:45:30 -72.787096 0.0282 BFGS: 75 15:45:30 -72.787250 0.0167 BFGS: 76 15:45:30 -72.787406 0.0064 BFGS: 77 15:45:30 -72.787435 0.0101 BFGS: 78 15:45:30 -72.787431 0.0056 BFGS: 79 15:45:30 -72.787438 0.0046 BFGS: 80 15:45:30 -72.787443 0.0036 BFGS: 81 15:45:30 -72.787394 0.0380 BFGS: 82 15:45:30 -72.787444 0.0037 BFGS: 83 15:45:30 -72.787445 0.0035 BFGS: 84 15:45:30 -72.787282 0.0859 BFGS: 85 15:45:30 -72.787445 0.0028 BFGS: 86 15:45:30 -72.787446 0.0008 BFGS: 87 15:45:30 -72.787446 0.0010 BFGS: 88 15:45:30 -72.787446 0.0000 BFGS: 89 15:45:30 -72.787446 0.0000 BFGS: 90 15:45:30 -72.787446 0.0000 BFGS: 91 15:45:30 -72.787446 0.0000 BFGS: 92 15:45:30 -72.787446 0.0000 Minimization converged after 92 steps. Maximum force component: 4.073767723763305e-09 eV/Angstrom Maximum stress component: 2.0610307534754882e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'N', 'N', 'N', 'N'] basis = [[6.67982803e-01 0.00000000e+00 0.00000000e+00] [3.32017197e-01 0.00000000e+00 5.00000000e-01] [1.67982803e-01 5.00000000e-01 0.00000000e+00] [8.32017197e-01 5.00000000e-01 5.00000000e-01] [3.33991402e-01 3.33991402e-01 5.00000000e-01] [6.66008598e-01 6.66008598e-01 1.00000000e+00] [6.66008598e-01 3.33991402e-01 3.74744680e-12] [3.33991402e-01 6.66008598e-01 5.00000000e-01] [8.33991402e-01 8.33991402e-01 5.00000000e-01] [1.66008598e-01 1.66008598e-01 1.00000000e+00] [1.66008598e-01 8.33991402e-01 3.74744680e-12] [8.33991402e-01 1.66008598e-01 5.00000000e-01] [1.76590270e-16 3.33333333e-01 2.50000000e-01] [1.76590270e-16 6.66666667e-01 7.50000000e-01] [5.00000000e-01 8.33333333e-01 2.50000000e-01] [5.00000000e-01 1.66666667e-01 7.50000000e-01]] cellpar = Cell([4.71675349972416, 8.169656708142737, 4.315971550817389]) forces = [[ 4.07376772e-09 0.00000000e+00 0.00000000e+00] [-4.07376772e-09 0.00000000e+00 0.00000000e+00] [ 4.07376772e-09 0.00000000e+00 0.00000000e+00] [-4.07376772e-09 0.00000000e+00 -8.51175306e-31] [ 1.10451837e-09 7.24710720e-10 7.25346922e-10] [-1.10451837e-09 -7.24710720e-10 7.25346922e-10] [-1.10451837e-09 7.24710720e-10 -7.25346922e-10] [ 1.10451837e-09 -7.24710720e-10 -7.25346922e-10] [ 1.10451837e-09 7.24710720e-10 7.25346922e-10] [-1.10451837e-09 -7.24710720e-10 7.25346922e-10] [-1.10451837e-09 7.24710720e-10 -7.25346922e-10] [ 1.10451837e-09 -7.24710720e-10 -7.25346922e-10] [ 0.00000000e+00 1.37035531e-09 -3.40470122e-30] [ 0.00000000e+00 -1.37035531e-09 -3.40470122e-30] [ 0.00000000e+00 1.37035531e-09 -6.38381480e-30] [ 0.00000000e+00 -1.37035531e-09 -6.80940245e-30]] stress = [-2.06103075e-10 -1.86009884e-10 7.83118542e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.549215347115372 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B_oC16_20_ac_b, while relaxed is A3B_hP8_182_g_c. Skipping parameter set 0. Prototype label changed during relaxation: test template prototype is A3B_oC16_20_ac_b, while relaxed is A3B_hP8_182_g_c. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.