element(s): ['Fe', 'N'] AFLOW prototype label: A2B_mC18_12_ij_ah Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0056', '1.8078752', '0.9515143', '87.7621', '0.34000189', '0.32671845', '0.24674595', '0.34882063', '0.31977862', '0.24166185'] model name: MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'N', 'N'] representative atom coordinates = [[0.67328155 0. 0.75325405] [0.65117937 0.31977862 0.75833815] [0. 0. 0. ] [0. 0.34000189 0.5 ]] spacegroup = 12 cell = [[5.0056, 0, 0], [0, 9.0495, 0], [0.18598549552017, 0, 4.759267360157]] ========================================= Step Time Energy fmax BFGS: 0 10:38:02 -77.354303 2.390229 BFGS: 1 10:38:02 -77.727845 2.366516 BFGS: 2 10:38:02 -78.209302 2.309996 BFGS: 3 10:38:02 -78.635019 2.215177 BFGS: 4 10:38:02 -79.011700 2.114918 BFGS: 5 10:38:03 -79.343513 2.012146 BFGS: 6 10:38:03 -79.634498 1.908826 BFGS: 7 10:38:03 -79.888717 1.806376 BFGS: 8 10:38:03 -80.110468 1.706030 BFGS: 9 10:38:03 -80.304354 1.609014 BFGS: 10 10:38:03 -80.475141 1.516350 BFGS: 11 10:38:04 -80.627450 1.428723 BFGS: 12 10:38:04 -80.765446 1.346426 BFGS: 13 10:38:04 -80.892603 1.269398 BFGS: 14 10:38:04 -81.011624 1.197309 BFGS: 15 10:38:04 -81.124000 1.120079 BFGS: 16 10:38:04 -81.229380 1.007578 BFGS: 17 10:38:05 -81.327724 0.930970 BFGS: 18 10:38:05 -81.420186 0.865363 BFGS: 19 10:38:05 -81.506494 0.804071 BFGS: 20 10:38:05 -81.586235 0.745497 BFGS: 21 10:38:05 -81.658980 0.689225 BFGS: 22 10:38:05 -81.724354 0.635382 BFGS: 23 10:38:06 -81.782127 0.584467 BFGS: 24 10:38:06 -81.832304 0.537323 BFGS: 25 10:38:06 -81.875246 0.495154 BFGS: 26 10:38:06 -81.911811 0.459552 BFGS: 27 10:38:06 -81.941694 0.330862 BFGS: 28 10:38:06 -81.980619 0.345423 BFGS: 29 10:38:07 -82.016894 0.400254 BFGS: 30 10:38:07 -82.046973 0.459675 BFGS: 31 10:38:07 -82.076875 0.512615 BFGS: 32 10:38:07 -82.104087 0.668729 BFGS: 33 10:38:07 -82.165681 0.680711 BFGS: 34 10:38:07 -82.232142 0.498223 BFGS: 35 10:38:08 -82.259631 0.432313 BFGS: 36 10:38:08 -82.289679 0.250665 BFGS: 37 10:38:08 -82.313789 0.264541 BFGS: 38 10:38:08 -82.324716 0.317584 BFGS: 39 10:38:08 -82.330839 0.357868 BFGS: 40 10:38:08 -82.340957 0.310504 BFGS: 41 10:38:09 -82.347635 0.283034 BFGS: 42 10:38:09 -82.367189 0.230084 BFGS: 43 10:38:09 -82.382851 0.247450 BFGS: 44 10:38:09 -82.391231 0.246263 BFGS: 45 10:38:09 -82.404305 0.206800 BFGS: 46 10:38:09 -82.407041 0.278307 BFGS: 47 10:38:10 -82.403759 0.173934 BFGS: 48 10:38:10 -82.414710 0.059412 BFGS: 49 10:38:10 -82.415342 0.053603 BFGS: 50 10:38:10 -82.415580 0.194105 BFGS: 51 10:38:10 -82.416188 0.045149 BFGS: 52 10:38:10 -82.416560 0.042625 BFGS: 53 10:38:11 -82.412967 0.308413 BFGS: 54 10:38:11 -82.417037 0.040167 BFGS: 55 10:38:11 -82.417191 0.041231 BFGS: 56 10:38:11 -82.417322 0.046227 BFGS: 57 10:38:11 -82.417798 0.039792 BFGS: 58 10:38:11 -82.418035 0.029687 BFGS: 59 10:38:12 -82.418349 0.029271 BFGS: 60 10:38:12 -82.418584 0.024747 BFGS: 61 10:38:12 -82.418741 0.018725 BFGS: 62 10:38:12 -82.418813 0.016968 BFGS: 63 10:38:12 -82.418964 0.015588 BFGS: 64 10:38:12 -82.419071 0.013907 BFGS: 65 10:38:13 -82.419133 0.011132 BFGS: 66 10:38:13 -82.419157 0.009438 BFGS: 67 10:38:13 -82.419176 0.010266 BFGS: 68 10:38:13 -82.419194 0.010746 BFGS: 69 10:38:13 -82.419207 0.010489 BFGS: 70 10:38:14 -82.419216 0.009605 BFGS: 71 10:38:14 -82.419227 0.007947 BFGS: 72 10:38:14 -82.419243 0.005960 BFGS: 73 10:38:14 -82.419258 0.004899 BFGS: 74 10:38:14 -82.419266 0.003813 BFGS: 75 10:38:15 -82.419269 0.002317 BFGS: 76 10:38:15 -82.419270 0.001140 BFGS: 77 10:38:15 -82.419270 0.001339 BFGS: 78 10:38:15 -82.419270 0.001434 BFGS: 79 10:38:15 -82.419270 0.001387 BFGS: 80 10:38:16 -82.419271 0.001166 BFGS: 81 10:38:16 -82.419271 0.000724 BFGS: 82 10:38:16 -82.419271 0.000387 BFGS: 83 10:38:16 -82.419272 0.000087 BFGS: 84 10:38:16 -82.419272 0.000018 BFGS: 85 10:38:17 -82.419272 0.000002 BFGS: 86 10:38:17 -82.419272 0.000000 BFGS: 87 10:38:17 -82.419272 0.000000 BFGS: 88 10:38:17 -82.419272 0.000000 BFGS: 89 10:38:17 -82.419272 0.000000 Minimization converged after 89 steps. Maximum force component: 3.763661117489473e-09 eV/Angstrom Maximum stress component: 3.1134647649924524e-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', 'N', 'N'] basis = [[6.63322923e-01 1.81710949e-34 7.47865217e-01] [3.36677077e-01 9.08554745e-35 2.52134783e-01] [1.63322923e-01 5.00000000e-01 7.47865217e-01] [8.36677077e-01 5.00000000e-01 2.52134783e-01] [6.68338539e-01 3.31661461e-01 7.47865217e-01] [3.31661461e-01 3.31661461e-01 2.52134783e-01] [1.68338539e-01 8.31661461e-01 7.47865217e-01] [8.31661461e-01 8.31661461e-01 2.52134783e-01] [3.31661461e-01 6.68338539e-01 2.52134783e-01] [6.68338539e-01 6.68338539e-01 7.47865217e-01] [8.31661461e-01 1.68338539e-01 2.52134783e-01] [1.68338539e-01 1.68338539e-01 7.47865217e-01] [0.00000000e+00 1.81632562e-52 0.00000000e+00] [5.00000000e-01 5.00000000e-01 1.62352668e-18] [0.00000000e+00 3.33333333e-01 5.00000000e-01] [5.00000000e-01 8.33333333e-01 5.00000000e-01] [0.00000000e+00 6.66666667e-01 5.00000000e-01] [5.00000000e-01 1.66666667e-01 5.00000000e-01]] cellpar = Cell([[4.894416492926795, 1.4890717789349624e-19, -0.09844150280394609], [3.2991148020493106e-19, 8.479092558097229, 1.0246603569965787e-17], [0.08592755946772711, 5.216479774100108e-18, 4.272235314156421]]) forces = [[-1.26315243e-11 4.23136751e-27 3.46914926e-09] [ 1.26315243e-11 -4.23136751e-27 -3.46914926e-09] [-1.26315243e-11 4.23136751e-27 3.46914926e-09] [ 1.26315243e-11 -4.23136751e-27 -3.46914926e-09] [-1.08998088e-09 2.78747908e-09 -3.76366112e-09] [ 1.08998088e-09 2.78747908e-09 3.76366112e-09] [-1.08998088e-09 2.78747908e-09 -3.76366112e-09] [ 1.08998088e-09 2.78747908e-09 3.76366112e-09] [ 1.08998088e-09 -2.78747908e-09 3.76366112e-09] [-1.08998088e-09 -2.78747908e-09 -3.76366112e-09] [ 1.08998088e-09 -2.78747908e-09 3.76366112e-09] [-1.08998088e-09 -2.78747908e-09 -3.76366112e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.83715223e-31 1.24320201e-11 1.50235394e-29] [ 4.83715223e-31 1.24320201e-11 1.50235394e-29] [-4.83715223e-31 -1.24320201e-11 -1.50235394e-29] [-4.83715223e-31 -1.24320201e-11 -1.50235394e-29]] stress = [ 1.70761029e-11 1.16482545e-10 3.11346476e-10 -7.06201259e-30 1.81863731e-10 1.30209321e-29] energy per atom = -4.578848420113581 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC18_12_ij_ah, while relaxed is A2B_hP9_162_k_ad. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.