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 15:25:35 -68.953237 2.068232 BFGS: 1 15:25:35 -69.297055 2.018920 BFGS: 2 15:25:35 -69.824939 1.923549 BFGS: 3 15:25:36 -70.290833 1.816069 BFGS: 4 15:25:36 -70.696096 1.699804 BFGS: 5 15:25:36 -71.041940 1.577535 BFGS: 6 15:25:36 -71.330018 1.450364 BFGS: 7 15:25:36 -71.563192 1.318340 BFGS: 8 15:25:36 -71.745830 1.182047 BFGS: 9 15:25:36 -71.883934 1.043833 BFGS: 10 15:25:36 -71.985374 0.907535 BFGS: 11 15:25:36 -72.060028 0.776626 BFGS: 12 15:25:36 -72.119151 0.654677 BFGS: 13 15:25:36 -72.172969 0.544320 BFGS: 14 15:25:36 -72.227861 0.501190 BFGS: 15 15:25:36 -72.286205 0.529069 BFGS: 16 15:25:36 -72.348107 0.536664 BFGS: 17 15:25:36 -72.412402 0.525016 BFGS: 18 15:25:36 -72.477078 0.495322 BFGS: 19 15:25:36 -72.539497 0.447229 BFGS: 20 15:25:36 -72.596288 0.379407 BFGS: 21 15:25:36 -72.643224 0.291008 BFGS: 22 15:25:36 -72.674516 0.236950 BFGS: 23 15:25:36 -72.686278 0.217798 BFGS: 24 15:25:36 -72.708361 0.169111 BFGS: 25 15:25:36 -72.716505 0.172297 BFGS: 26 15:25:36 -72.726754 0.200437 BFGS: 27 15:25:36 -72.732992 0.243757 BFGS: 28 15:25:36 -72.737016 0.275607 BFGS: 29 15:25:36 -72.739846 0.304824 BFGS: 30 15:25:36 -72.747053 0.265669 BFGS: 31 15:25:36 -72.755276 0.213942 BFGS: 32 15:25:36 -72.762357 0.171193 BFGS: 33 15:25:36 -72.769044 0.162814 BFGS: 34 15:25:36 -72.774991 0.136647 BFGS: 35 15:25:36 -72.779722 0.089785 BFGS: 36 15:25:36 -72.782619 0.057305 BFGS: 37 15:25:36 -72.783696 0.054609 BFGS: 38 15:25:36 -72.784902 0.055698 BFGS: 39 15:25:36 -72.785231 0.050976 BFGS: 40 15:25:36 -72.785776 0.032153 BFGS: 41 15:25:36 -72.786630 0.021503 BFGS: 42 15:25:36 -72.786810 0.015016 BFGS: 43 15:25:36 -72.786933 0.013921 BFGS: 44 15:25:36 -72.787002 0.015678 BFGS: 45 15:25:36 -72.787079 0.018021 BFGS: 46 15:25:36 -72.787113 0.018039 BFGS: 47 15:25:36 -72.787134 0.016461 BFGS: 48 15:25:36 -72.787152 0.013913 BFGS: 49 15:25:36 -72.787173 0.013606 BFGS: 50 15:25:36 -72.787198 0.015955 BFGS: 51 15:25:36 -72.787232 0.017295 BFGS: 52 15:25:36 -72.787288 0.016526 BFGS: 53 15:25:36 -72.787220 0.071451 BFGS: 54 15:25:36 -72.787404 0.009446 BFGS: 55 15:25:36 -72.787402 0.007060 BFGS: 56 15:25:36 -72.787425 0.005742 BFGS: 57 15:25:36 -72.787427 0.012167 BFGS: 58 15:25:36 -72.787434 0.005421 BFGS: 59 15:25:36 -72.787437 0.005011 BFGS: 60 15:25:36 -72.787391 0.044000 BFGS: 61 15:25:36 -72.787439 0.004724 BFGS: 62 15:25:36 -72.787441 0.004465 BFGS: 63 15:25:36 -72.787263 0.094968 BFGS: 64 15:25:36 -72.787442 0.004264 BFGS: 65 15:25:36 -72.787443 0.004099 BFGS: 66 15:25:36 -72.787287 0.086319 BFGS: 67 15:25:36 -72.787444 0.003679 BFGS: 68 15:25:36 -72.787444 0.002871 BFGS: 69 15:25:36 -72.787399 0.039785 BFGS: 70 15:25:36 -72.787445 0.002504 BFGS: 71 15:25:36 -72.787445 0.002191 BFGS: 72 15:25:36 -72.787432 0.021558 BFGS: 73 15:25:36 -72.787445 0.001336 BFGS: 74 15:25:36 -72.787446 0.000067 BFGS: 75 15:25:36 -72.787446 0.000022 BFGS: 76 15:25:36 -72.787446 0.000002 BFGS: 77 15:25:36 -72.787446 0.000001 BFGS: 78 15:25:36 -72.787446 0.000000 BFGS: 79 15:25:36 -72.787446 0.000000 BFGS: 80 15:25:36 -72.787446 0.000000 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 15:25:38 -68.668095 1.670649 BFGS: 1 15:25:38 -68.960156 1.632488 BFGS: 2 15:25:38 -69.517199 1.462684 BFGS: 3 15:25:38 -69.806603 2.034044 BFGS: 4 15:25:38 -70.009085 1.418355 BFGS: 5 15:25:38 -70.202715 1.313044 BFGS: 6 15:25:38 -70.390452 1.283676 BFGS: 7 15:25:38 -70.573858 1.164985 BFGS: 8 15:25:38 -70.745578 1.056538 BFGS: 9 15:25:38 -70.895793 0.957035 BFGS: 10 15:25:38 -71.013476 0.845334 BFGS: 11 15:25:38 -71.123591 1.082257 BFGS: 12 15:25:38 -71.225742 1.039030 BFGS: 13 15:25:38 -71.313279 0.993565 BFGS: 14 15:25:38 -71.409225 0.948836 BFGS: 15 15:25:38 -71.501748 0.904524 BFGS: 16 15:25:38 -71.591575 0.865890 BFGS: 17 15:25:38 -71.682567 0.829581 BFGS: 18 15:25:38 -71.769704 0.790862 BFGS: 19 15:25:38 -71.853607 0.749452 BFGS: 20 15:25:38 -71.934539 0.704510 BFGS: 21 15:25:38 -72.012870 0.654673 BFGS: 22 15:25:38 -72.088633 0.598102 BFGS: 23 15:25:38 -72.160800 0.666858 BFGS: 24 15:25:38 -72.226541 0.649593 BFGS: 25 15:25:38 -72.274201 0.725749 BFGS: 26 15:25:38 -72.310065 0.596951 BFGS: 27 15:25:38 -72.362810 0.506308 BFGS: 28 15:25:38 -72.408943 0.560158 BFGS: 29 15:25:38 -72.458506 0.595437 BFGS: 30 15:25:38 -72.491165 0.685212 BFGS: 31 15:25:38 -72.517600 0.637773 BFGS: 32 15:25:38 -72.559701 0.565217 BFGS: 33 15:25:38 -72.584558 0.550741 BFGS: 34 15:25:38 -72.629784 0.478632 BFGS: 35 15:25:38 -72.655670 0.423191 BFGS: 36 15:25:38 -72.672731 0.369472 BFGS: 37 15:25:38 -72.685342 0.308954 BFGS: 38 15:25:38 -72.696938 0.255219 BFGS: 39 15:25:38 -72.708552 0.208815 BFGS: 40 15:25:38 -72.719403 0.173291 BFGS: 41 15:25:38 -72.727455 0.152386 BFGS: 42 15:25:38 -72.732451 0.156263 BFGS: 43 15:25:38 -72.742187 0.140680 BFGS: 44 15:25:38 -72.752628 0.144247 BFGS: 45 15:25:38 -72.762368 0.157782 BFGS: 46 15:25:38 -72.769727 0.124491 BFGS: 47 15:25:38 -72.773374 0.119688 BFGS: 48 15:25:38 -72.775811 0.098259 BFGS: 49 15:25:38 -72.777360 0.078495 BFGS: 50 15:25:38 -72.778033 0.068373 BFGS: 51 15:25:38 -72.778362 0.074220 BFGS: 52 15:25:38 -72.778877 0.078450 BFGS: 53 15:25:38 -72.779845 0.079328 BFGS: 54 15:25:38 -72.781411 0.071650 BFGS: 55 15:25:38 -72.782993 0.054854 BFGS: 56 15:25:38 -72.783881 0.057272 BFGS: 57 15:25:39 -72.784248 0.046204 BFGS: 58 15:25:39 -72.784607 0.043559 BFGS: 59 15:25:39 -72.785475 0.058944 BFGS: 60 15:25:39 -72.786058 0.037365 BFGS: 61 15:25:39 -72.786303 0.034005 BFGS: 62 15:25:39 -72.786397 0.032467 BFGS: 63 15:25:39 -72.786419 0.032148 BFGS: 64 15:25:39 -72.786421 0.031674 BFGS: 65 15:25:39 -72.786421 0.031376 BFGS: 66 15:25:39 -72.786422 0.030788 BFGS: 67 15:25:39 -72.786423 0.031075 BFGS: 68 15:25:39 -72.786426 0.031998 BFGS: 69 15:25:39 -72.786432 0.033109 BFGS: 70 15:25:39 -72.786449 0.034855 BFGS: 71 15:25:39 -72.786491 0.036918 BFGS: 72 15:25:39 -72.786593 0.038448 BFGS: 73 15:25:39 -72.786801 0.036494 BFGS: 74 15:25:39 -72.787096 0.028167 BFGS: 75 15:25:39 -72.787250 0.016721 BFGS: 76 15:25:39 -72.787406 0.006434 BFGS: 77 15:25:39 -72.787435 0.010087 BFGS: 78 15:25:39 -72.787431 0.005560 BFGS: 79 15:25:39 -72.787438 0.004551 BFGS: 80 15:25:39 -72.787443 0.003623 BFGS: 81 15:25:39 -72.787394 0.037950 BFGS: 82 15:25:39 -72.787444 0.003651 BFGS: 83 15:25:39 -72.787445 0.003537 BFGS: 84 15:25:39 -72.787282 0.085926 BFGS: 85 15:25:39 -72.787445 0.002764 BFGS: 86 15:25:39 -72.787446 0.000776 BFGS: 87 15:25:39 -72.787446 0.001049 BFGS: 88 15:25:39 -72.787446 0.000016 BFGS: 89 15:25:39 -72.787446 0.000002 BFGS: 90 15:25:39 -72.787446 0.000000 BFGS: 91 15:25:39 -72.787446 0.000000 BFGS: 92 15:25:39 -72.787446 0.000000 Minimization converged after 92 steps. Maximum force component: 4.07372316955923e-09 eV/Angstrom Maximum stress component: 2.0610107336109635e-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 1.27893785e-35 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 3.74811293e-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 3.74811293e-12] [8.33991402e-01 1.66008598e-01 5.00000000e-01] [8.82951348e-17 3.33333333e-01 2.50000000e-01] [8.82951348e-17 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([4.716753499724162, 8.169656708142744, 4.3159715508173875]) forces = [[ 4.07372317e-09 4.02795174e-31 -8.51175306e-31] [-4.07372317e-09 0.00000000e+00 0.00000000e+00] [ 4.07372317e-09 4.02795174e-31 -4.25587653e-31] [-4.07372317e-09 0.00000000e+00 0.00000000e+00] [ 1.10450004e-09 7.24719618e-10 7.25377759e-10] [-1.10450004e-09 -7.24719618e-10 7.25377759e-10] [-1.10450004e-09 7.24719618e-10 -7.25377759e-10] [ 1.10450004e-09 -7.24719618e-10 -7.25377759e-10] [ 1.10450004e-09 7.24719618e-10 7.25377759e-10] [-1.10450004e-09 -7.24719618e-10 7.25377759e-10] [-1.10450004e-09 7.24719618e-10 -7.25377759e-10] [ 1.10450004e-09 -7.24719618e-10 -7.25377759e-10] [ 0.00000000e+00 1.37037413e-09 8.51175306e-30] [ 0.00000000e+00 -1.37037413e-09 0.00000000e+00] [ 0.00000000e+00 1.37037413e-09 -6.80940245e-30] [ 0.00000000e+00 -1.37037413e-09 0.00000000e+00]] stress = [-2.06101073e-10 -1.86008677e-10 7.83096607e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.549215347115373 =============================================== 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.