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 15:16:41 -51.894472 2.443946 BFGS: 1 15:16:41 -52.133794 2.381965 BFGS: 2 15:16:41 -52.442613 2.184681 BFGS: 3 15:16:41 -52.704374 2.075285 BFGS: 4 15:16:42 -52.950747 1.984990 BFGS: 5 15:16:42 -53.179258 1.900299 BFGS: 6 15:16:42 -53.391017 1.817320 BFGS: 7 15:16:42 -53.589974 1.729925 BFGS: 8 15:16:42 -53.777323 1.626872 BFGS: 9 15:16:42 -53.949241 1.507362 BFGS: 10 15:16:42 -54.102200 1.380731 BFGS: 11 15:16:42 -54.236052 1.238409 BFGS: 12 15:16:42 -54.352392 1.102332 BFGS: 13 15:16:42 -54.453632 0.970175 BFGS: 14 15:16:42 -54.542528 0.851226 BFGS: 15 15:16:42 -54.620785 0.679378 BFGS: 16 15:16:42 -54.681552 0.757854 BFGS: 17 15:16:42 -54.745870 0.776920 BFGS: 18 15:16:42 -54.806070 0.753867 BFGS: 19 15:16:42 -54.852088 0.708006 BFGS: 20 15:16:42 -54.917097 0.613052 BFGS: 21 15:16:42 -54.979074 0.475238 BFGS: 22 15:16:42 -55.023055 0.346755 BFGS: 23 15:16:42 -55.034951 0.321791 BFGS: 24 15:16:42 -55.094121 0.356726 BFGS: 25 15:16:42 -55.107331 0.381093 BFGS: 26 15:16:42 -55.116002 0.365668 BFGS: 27 15:16:42 -55.131575 0.293776 BFGS: 28 15:16:42 -55.138229 0.250318 BFGS: 29 15:16:42 -55.143864 0.171035 BFGS: 30 15:16:42 -55.149403 0.233239 BFGS: 31 15:16:42 -55.152693 0.230588 BFGS: 32 15:16:42 -55.155827 0.162404 BFGS: 33 15:16:42 -55.160868 0.196916 BFGS: 34 15:16:42 -55.163430 0.202348 BFGS: 35 15:16:42 -55.167404 0.174185 BFGS: 36 15:16:42 -55.169963 0.102951 BFGS: 37 15:16:42 -55.171010 0.064248 BFGS: 38 15:16:42 -55.171879 0.039644 BFGS: 39 15:16:42 -55.172225 0.032827 BFGS: 40 15:16:42 -55.172447 0.027201 BFGS: 41 15:16:42 -55.172531 0.023159 BFGS: 42 15:16:42 -55.172637 0.026769 BFGS: 43 15:16:42 -55.172741 0.026462 BFGS: 44 15:16:42 -55.172813 0.021850 BFGS: 45 15:16:42 -55.172850 0.016936 BFGS: 46 15:16:42 -55.172889 0.017942 BFGS: 47 15:16:42 -55.172961 0.019015 BFGS: 48 15:16:42 -55.173070 0.016588 BFGS: 49 15:16:43 -55.173170 0.009976 BFGS: 50 15:16:43 -55.173209 0.004281 BFGS: 51 15:16:43 -55.173215 0.002297 BFGS: 52 15:16:43 -55.173216 0.001809 BFGS: 53 15:16:43 -55.173216 0.001175 BFGS: 54 15:16:43 -55.173217 0.000880 BFGS: 55 15:16:43 -55.173217 0.000821 BFGS: 56 15:16:43 -55.173217 0.000637 BFGS: 57 15:16:43 -55.173217 0.000331 BFGS: 58 15:16:43 -55.173217 0.000086 BFGS: 59 15:16:43 -55.173217 0.000019 BFGS: 60 15:16:43 -55.173217 0.000006 BFGS: 61 15:16:43 -55.173217 0.000004 BFGS: 62 15:16:43 -55.173217 0.000004 BFGS: 63 15:16:43 -55.173217 0.000002 BFGS: 64 15:16:43 -55.173217 0.000001 BFGS: 65 15:16:43 -55.173217 0.000000 BFGS: 66 15:16:43 -55.173217 0.000000 BFGS: 67 15:16:43 -55.173217 0.000000 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.