element(s): ['Fe', 'N'] AFLOW prototype label: A2B_oP12_29_2a_a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.7186', '0.85416011', '0.9109922', '0.62745939', '0.99469621', '0.99680394', '0.60486893', '0.51290295', '0.33505277', '0.38746236', '0.24410437', '0.16814329'] model name: MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'N'] representative atom coordinates = [[0.62745939 0.99469621 0.99680394] [0.60486893 0.51290295 0.33505277] [0.38746236 0.24410437 0.16814329]] spacegroup = 29 cell = [[5.7186, 0, 0], [0, 4.8846, 0], [0, 0, 5.2096]] ========================================= Step Time Energy fmax BFGS: 0 17:41:29 -51.894472 2.4439 BFGS: 1 17:41:29 -52.133794 2.3820 BFGS: 2 17:41:29 -52.442613 2.1847 BFGS: 3 17:41:29 -52.704374 2.0753 BFGS: 4 17:41:29 -52.950747 1.9850 BFGS: 5 17:41:29 -53.179258 1.9003 BFGS: 6 17:41:29 -53.391017 1.8173 BFGS: 7 17:41:29 -53.589974 1.7299 BFGS: 8 17:41:29 -53.777323 1.6269 BFGS: 9 17:41:29 -53.949241 1.5074 BFGS: 10 17:41:29 -54.102200 1.3807 BFGS: 11 17:41:29 -54.236052 1.2384 BFGS: 12 17:41:29 -54.352392 1.1023 BFGS: 13 17:41:29 -54.453632 0.9702 BFGS: 14 17:41:29 -54.542528 0.8512 BFGS: 15 17:41:29 -54.620785 0.6794 BFGS: 16 17:41:29 -54.681552 0.7579 BFGS: 17 17:41:29 -54.745870 0.7769 BFGS: 18 17:41:29 -54.806070 0.7539 BFGS: 19 17:41:29 -54.852088 0.7080 BFGS: 20 17:41:29 -54.917097 0.6131 BFGS: 21 17:41:29 -54.979074 0.4752 BFGS: 22 17:41:29 -55.023055 0.3468 BFGS: 23 17:41:29 -55.034951 0.3218 BFGS: 24 17:41:29 -55.094121 0.3567 BFGS: 25 17:41:29 -55.107331 0.3811 BFGS: 26 17:41:29 -55.116002 0.3657 BFGS: 27 17:41:29 -55.131575 0.2938 BFGS: 28 17:41:29 -55.138229 0.2503 BFGS: 29 17:41:29 -55.143864 0.1710 BFGS: 30 17:41:29 -55.149403 0.2332 BFGS: 31 17:41:29 -55.152693 0.2306 BFGS: 32 17:41:29 -55.155827 0.1624 BFGS: 33 17:41:29 -55.160868 0.1969 BFGS: 34 17:41:29 -55.163430 0.2023 BFGS: 35 17:41:29 -55.167404 0.1742 BFGS: 36 17:41:29 -55.169963 0.1030 BFGS: 37 17:41:29 -55.171010 0.0642 BFGS: 38 17:41:29 -55.171879 0.0396 BFGS: 39 17:41:29 -55.172225 0.0328 BFGS: 40 17:41:29 -55.172447 0.0272 BFGS: 41 17:41:29 -55.172531 0.0232 BFGS: 42 17:41:29 -55.172637 0.0268 BFGS: 43 17:41:29 -55.172741 0.0265 BFGS: 44 17:41:29 -55.172813 0.0218 BFGS: 45 17:41:29 -55.172850 0.0169 BFGS: 46 17:41:29 -55.172889 0.0179 BFGS: 47 17:41:29 -55.172961 0.0190 BFGS: 48 17:41:29 -55.173070 0.0166 BFGS: 49 17:41:29 -55.173170 0.0100 BFGS: 50 17:41:29 -55.173209 0.0043 BFGS: 51 17:41:29 -55.173215 0.0023 BFGS: 52 17:41:29 -55.173216 0.0018 BFGS: 53 17:41:29 -55.173216 0.0012 BFGS: 54 17:41:29 -55.173217 0.0009 BFGS: 55 17:41:29 -55.173217 0.0008 BFGS: 56 17:41:29 -55.173217 0.0006 BFGS: 57 17:41:29 -55.173217 0.0003 BFGS: 58 17:41:29 -55.173217 0.0001 BFGS: 59 17:41:29 -55.173217 0.0000 BFGS: 60 17:41:29 -55.173217 0.0000 BFGS: 61 17:41:29 -55.173217 0.0000 BFGS: 62 17:41:29 -55.173217 0.0000 BFGS: 63 17:41:29 -55.173217 0.0000 BFGS: 64 17:41:29 -55.173217 0.0000 BFGS: 65 17:41:29 -55.173217 0.0000 BFGS: 66 17:41:29 -55.173217 0.0000 BFGS: 67 17:41:29 -55.173217 0.0000 Minimization converged after 67 steps. Maximum force component: 3.670557145122461e-09 eV/Angstrom Maximum stress component: 6.488838317646148e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'N', 'N', 'N', 'N'] basis = [[0.63358717 0.99587695 0.99685732] [0.36641283 0.00412305 0.49685732] [0.13358717 0.00412305 0.99685732] [0.86641283 0.99587695 0.49685732] [0.63358717 0.50412305 0.33647602] [0.36641283 0.49587695 0.83647602] [0.13358717 0.49587695 0.33647602] [0.86641283 0.50412305 0.83647602] [0.39065211 0.25 0.16666667] [0.60934789 0.75 0.66666667] [0.89065211 0.75 0.16666667] [0.10934789 0.25 0.66666667]] cellpar = Cell([5.508837668904846, 4.331633051481538, 4.92576987369199]) forces = [[-1.91257814e-09 1.58831875e-09 -4.09060777e-10] [ 1.91257814e-09 -1.58831875e-09 -4.09060777e-10] [-1.91257814e-09 -1.58831875e-09 -4.09060777e-10] [ 1.91257814e-09 1.58831875e-09 -4.09060777e-10] [ 1.73024004e-09 3.67055715e-09 2.36543433e-09] [-1.73024004e-09 -3.67055715e-09 2.36543433e-09] [ 1.73024004e-09 -3.67055715e-09 2.36543433e-09] [-1.73024004e-09 3.67055715e-09 2.36543433e-09] [-1.23752220e-09 2.05950291e-09 -1.95637330e-09] [ 1.23752220e-09 -2.05950291e-09 -1.95637330e-09] [-1.23752220e-09 -2.05950291e-09 -1.95637330e-09] [ 1.23752220e-09 2.05950291e-09 -1.95637330e-09]] stress = [-7.01055578e-12 6.02679689e-11 6.48883832e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.597768122299809 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oP12_29_2a_a, while relaxed is A2B_oP12_60_d_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.