element(s): ['Fe', 'N'] AFLOW prototype label: A3B_mC16_5_3c_ab Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0441', '1.6486985', '0.9333677', '89.7996', '0.99729305', '0.33680448', '0.15640773', '0.82717537', '0.73488825', '0.16041101', '0.5059339', '0.76292818', '0.68145679', '0.66649196', '0.74766639'] model name: MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'N', 'N'] representative atom coordinates = [[0.34359227 0.32717537 0.26511175] [0.33958899 0.0059339 0.23707182] [0.81854321 0.16649196 0.25233361] [0. 0.99729305 0. ] [0. 0.33680448 0.5 ]] spacegroup = 5 cell = [[5.0441, 0, 0], [0, 8.3162, 0], [0.016466854702703, 0, 4.7079712024073]] ========================================= Step Time Energy fmax BFGS: 0 03:11:58 -69.333570 2.0330 BFGS: 1 03:11:58 -69.637073 1.9869 BFGS: 2 03:11:58 -70.108746 1.8993 BFGS: 3 03:11:58 -70.521160 1.8010 BFGS: 4 03:11:58 -70.875764 1.6925 BFGS: 5 03:11:58 -71.174681 1.5749 BFGS: 6 03:11:59 -71.420723 1.4486 BFGS: 7 03:11:59 -71.617590 1.3174 BFGS: 8 03:11:59 -71.770660 1.1839 BFGS: 9 03:11:59 -71.886759 1.0500 BFGS: 10 03:11:59 -71.974410 0.9193 BFGS: 11 03:11:59 -72.043240 0.7952 BFGS: 12 03:11:59 -72.102428 0.6805 BFGS: 13 03:11:59 -72.158847 0.5766 BFGS: 14 03:11:59 -72.216334 0.5375 BFGS: 15 03:11:59 -72.276352 0.5595 BFGS: 16 03:11:59 -72.338987 0.5645 BFGS: 17 03:11:59 -72.403517 0.5535 BFGS: 18 03:11:59 -72.468663 0.5269 BFGS: 19 03:11:59 -72.532769 0.4851 BFGS: 20 03:11:59 -72.593698 0.4265 BFGS: 21 03:11:59 -72.648564 0.3471 BFGS: 22 03:11:59 -72.693260 0.2916 BFGS: 23 03:11:59 -72.720283 0.2839 BFGS: 24 03:11:59 -72.726304 0.2524 BFGS: 25 03:11:59 -72.735853 0.1647 BFGS: 26 03:11:59 -72.738601 0.1538 BFGS: 27 03:11:59 -72.745271 0.1585 BFGS: 28 03:11:59 -72.750553 0.1457 BFGS: 29 03:11:59 -72.754407 0.1780 BFGS: 30 03:11:59 -72.757002 0.2000 BFGS: 31 03:11:59 -72.760974 0.2138 BFGS: 32 03:11:59 -72.767748 0.2030 BFGS: 33 03:11:59 -72.773626 0.1819 BFGS: 34 03:11:59 -72.781500 0.0954 BFGS: 35 03:11:59 -72.784869 0.0795 BFGS: 36 03:11:59 -72.786258 0.0413 BFGS: 37 03:11:59 -72.786501 0.0283 BFGS: 38 03:11:59 -72.786810 0.0181 BFGS: 39 03:11:59 -72.786928 0.0195 BFGS: 40 03:11:59 -72.787017 0.0226 BFGS: 41 03:11:59 -72.787087 0.0219 BFGS: 42 03:11:59 -72.787162 0.0174 BFGS: 43 03:11:59 -72.787205 0.0120 BFGS: 44 03:11:59 -72.787226 0.0119 BFGS: 45 03:11:59 -72.787243 0.0128 BFGS: 46 03:11:59 -72.787265 0.0124 BFGS: 47 03:11:59 -72.787288 0.0104 BFGS: 48 03:11:59 -72.787304 0.0081 BFGS: 49 03:11:59 -72.787310 0.0121 BFGS: 50 03:11:59 -72.787327 0.0099 BFGS: 51 03:11:59 -72.787345 0.0089 BFGS: 52 03:11:59 -72.787422 0.0097 BFGS: 53 03:11:59 -72.787426 0.0058 BFGS: 54 03:11:59 -72.787436 0.0046 BFGS: 55 03:11:59 -72.787435 0.0112 BFGS: 56 03:11:59 -72.787441 0.0043 BFGS: 57 03:11:59 -72.787442 0.0041 BFGS: 58 03:11:59 -72.787443 0.0024 BFGS: 59 03:11:59 -72.787443 0.0033 BFGS: 60 03:11:59 -72.787444 0.0020 BFGS: 61 03:11:59 -72.787444 0.0016 BFGS: 62 03:11:59 -72.787444 0.0024 BFGS: 63 03:11:59 -72.787445 0.0012 BFGS: 64 03:11:59 -72.787445 0.0015 BFGS: 65 03:11:59 -72.787445 0.0009 BFGS: 66 03:11:59 -72.787445 0.0006 BFGS: 67 03:11:59 -72.787445 0.0005 BFGS: 68 03:11:59 -72.787445 0.0004 BFGS: 69 03:11:59 -72.787446 0.0003 BFGS: 70 03:11:59 -72.787446 0.0002 BFGS: 71 03:11:59 -72.787446 0.0001 BFGS: 72 03:11:59 -72.787446 0.0000 BFGS: 73 03:11:59 -72.787446 0.0000 BFGS: 74 03:11:59 -72.787446 0.0000 BFGS: 75 03:11:59 -72.787446 0.0000 BFGS: 76 03:11:59 -72.787446 0.0000 BFGS: 77 03:11:59 -72.787446 0.0000 BFGS: 78 03:11:59 -72.787446 0.0000 BFGS: 79 03:11:59 -72.787446 0.0000 Minimization converged after 79 steps. Maximum force component: 5.236293069282861e-09 eV/Angstrom Maximum stress component: 1.637098940508963e-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 = [[3.33991402e-01 3.32671097e-01 2.50000000e-01] [6.66008598e-01 3.32671097e-01 7.50000000e-01] [8.33991402e-01 8.32671097e-01 2.50000000e-01] [1.66008598e-01 8.32671097e-01 7.50000000e-01] [3.33991402e-01 6.53900364e-04 2.50000000e-01] [6.66008598e-01 6.53900364e-04 7.50000000e-01] [8.33991402e-01 5.00653900e-01 2.50000000e-01] [1.66008598e-01 5.00653900e-01 7.50000000e-01] [8.32017197e-01 1.66662499e-01 2.50000000e-01] [1.67982803e-01 1.66662499e-01 7.50000000e-01] [3.32017197e-01 6.66662499e-01 2.50000000e-01] [6.67982803e-01 6.66662499e-01 7.50000000e-01] [3.31757962e-35 9.99995832e-01 0.00000000e+00] [5.00000000e-01 4.99995832e-01 8.03861072e-19] [0.00000000e+00 3.33329165e-01 5.00000000e-01] [5.00000000e-01 8.33329165e-01 5.00000000e-01]] cellpar = Cell([[4.716746113705532, 6.977849079063573e-20, -0.00834775684207599], [7.161325101298614e-20, 8.169656708100979, -3.451612422390417e-17], [0.007638449101731334, -1.8886085987085867e-17, 4.315964791320101]]) forces = [[ 7.60865594e-11 -1.90346945e-09 -5.23629307e-09] [-7.60865594e-11 -1.90346945e-09 5.23629307e-09] [ 7.60865594e-11 -1.90346945e-09 -5.23629307e-09] [-7.60865594e-11 -1.90346945e-09 5.23629307e-09] [ 1.38653595e-09 -1.61022328e-10 1.54504828e-09] [-1.38653595e-09 -1.61022328e-10 -1.54504828e-09] [ 1.38653595e-09 -1.61022328e-10 1.54504828e-09] [-1.38653595e-09 -1.61022328e-10 -1.54504828e-09] [ 1.34468181e-09 9.55487736e-10 -1.63388333e-09] [-1.34468181e-09 9.55487736e-10 1.63388333e-09] [ 1.34468181e-09 9.55487736e-10 -1.63388333e-09] [-1.34468181e-09 9.55487736e-10 1.63388333e-09] [ 1.53267545e-29 1.74847980e-09 -7.38718260e-27] [ 1.53267545e-29 1.74847980e-09 -7.38718260e-27] [ 4.11576968e-30 4.69527984e-10 -1.98371692e-27] [ 4.11576968e-30 4.69527984e-10 -1.98371692e-27]] stress = [ 1.63709894e-10 -7.70018462e-11 -8.32476914e-11 4.65863658e-26 4.51448105e-11 5.98209530e-28] energy per atom = -4.549215347115366 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B_mC16_5_3c_ab, while relaxed is A3B_hP8_182_g_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.