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_002 ==== 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 11:39:48 -77.354303 2.3902 BFGS: 1 11:39:48 -77.727845 2.3665 BFGS: 2 11:39:48 -78.209302 2.3100 BFGS: 3 11:39:48 -78.635019 2.2152 BFGS: 4 11:39:48 -79.011700 2.1149 BFGS: 5 11:39:48 -79.343513 2.0121 BFGS: 6 11:39:48 -79.634498 1.9088 BFGS: 7 11:39:48 -79.888717 1.8064 BFGS: 8 11:39:48 -80.110468 1.7060 BFGS: 9 11:39:48 -80.304354 1.6090 BFGS: 10 11:39:48 -80.475141 1.5164 BFGS: 11 11:39:48 -80.627450 1.4287 BFGS: 12 11:39:48 -80.765446 1.3464 BFGS: 13 11:39:48 -80.892603 1.2694 BFGS: 14 11:39:48 -81.011624 1.1973 BFGS: 15 11:39:48 -81.124000 1.1201 BFGS: 16 11:39:48 -81.229380 1.0076 BFGS: 17 11:39:48 -81.327724 0.9310 BFGS: 18 11:39:48 -81.420186 0.8654 BFGS: 19 11:39:48 -81.506494 0.8041 BFGS: 20 11:39:48 -81.586235 0.7455 BFGS: 21 11:39:48 -81.658980 0.6892 BFGS: 22 11:39:48 -81.724354 0.6354 BFGS: 23 11:39:49 -81.782127 0.5845 BFGS: 24 11:39:49 -81.832304 0.5373 BFGS: 25 11:39:49 -81.875246 0.4952 BFGS: 26 11:39:49 -81.911811 0.4596 BFGS: 27 11:39:49 -81.941694 0.3309 BFGS: 28 11:39:49 -81.980619 0.3454 BFGS: 29 11:39:49 -82.016894 0.4003 BFGS: 30 11:39:49 -82.046973 0.4597 BFGS: 31 11:39:49 -82.076875 0.5126 BFGS: 32 11:39:49 -82.104087 0.6687 BFGS: 33 11:39:49 -82.165681 0.6807 BFGS: 34 11:39:49 -82.232142 0.4982 BFGS: 35 11:39:49 -82.259631 0.4323 BFGS: 36 11:39:49 -82.289679 0.2507 BFGS: 37 11:39:49 -82.313789 0.2645 BFGS: 38 11:39:49 -82.324716 0.3176 BFGS: 39 11:39:49 -82.330839 0.3579 BFGS: 40 11:39:49 -82.340957 0.3105 BFGS: 41 11:39:49 -82.347635 0.2830 BFGS: 42 11:39:49 -82.367189 0.2301 BFGS: 43 11:39:49 -82.382851 0.2475 BFGS: 44 11:39:49 -82.391231 0.2463 BFGS: 45 11:39:49 -82.404305 0.2068 BFGS: 46 11:39:49 -82.407041 0.2783 BFGS: 47 11:39:49 -82.403759 0.1739 BFGS: 48 11:39:49 -82.414710 0.0594 BFGS: 49 11:39:49 -82.415342 0.0536 BFGS: 50 11:39:49 -82.415580 0.1941 BFGS: 51 11:39:49 -82.416188 0.0451 BFGS: 52 11:39:49 -82.416560 0.0426 BFGS: 53 11:39:49 -82.412967 0.3084 BFGS: 54 11:39:49 -82.417037 0.0402 BFGS: 55 11:39:49 -82.417191 0.0412 BFGS: 56 11:39:49 -82.417322 0.0462 BFGS: 57 11:39:49 -82.417798 0.0398 BFGS: 58 11:39:49 -82.418035 0.0297 BFGS: 59 11:39:49 -82.418349 0.0293 BFGS: 60 11:39:49 -82.418584 0.0247 BFGS: 61 11:39:49 -82.418741 0.0187 BFGS: 62 11:39:49 -82.418813 0.0170 BFGS: 63 11:39:49 -82.418964 0.0156 BFGS: 64 11:39:49 -82.419071 0.0139 BFGS: 65 11:39:49 -82.419133 0.0111 BFGS: 66 11:39:49 -82.419157 0.0094 BFGS: 67 11:39:49 -82.419176 0.0103 BFGS: 68 11:39:49 -82.419194 0.0107 BFGS: 69 11:39:49 -82.419207 0.0105 BFGS: 70 11:39:49 -82.419216 0.0096 BFGS: 71 11:39:49 -82.419227 0.0079 BFGS: 72 11:39:49 -82.419243 0.0060 BFGS: 73 11:39:49 -82.419258 0.0049 BFGS: 74 11:39:49 -82.419266 0.0038 BFGS: 75 11:39:49 -82.419269 0.0023 BFGS: 76 11:39:49 -82.419270 0.0011 BFGS: 77 11:39:49 -82.419270 0.0013 BFGS: 78 11:39:49 -82.419270 0.0014 BFGS: 79 11:39:49 -82.419270 0.0014 BFGS: 80 11:39:49 -82.419271 0.0012 BFGS: 81 11:39:49 -82.419271 0.0007 BFGS: 82 11:39:49 -82.419271 0.0004 BFGS: 83 11:39:49 -82.419272 0.0001 BFGS: 84 11:39:49 -82.419272 0.0000 BFGS: 85 11:39:49 -82.419272 0.0000 BFGS: 86 11:39:49 -82.419272 0.0000 BFGS: 87 11:39:49 -82.419272 0.0000 BFGS: 88 11:39:49 -82.419272 0.0000 BFGS: 89 11:39:49 -82.419272 0.0000 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.