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 16:26:55 -69.333570 2.032954 BFGS: 1 16:26:55 -69.637073 1.986930 BFGS: 2 16:26:55 -70.108746 1.899310 BFGS: 3 16:26:55 -70.521160 1.800972 BFGS: 4 16:26:55 -70.875764 1.692502 BFGS: 5 16:26:56 -71.174681 1.574929 BFGS: 6 16:26:56 -71.420723 1.448623 BFGS: 7 16:26:57 -71.617590 1.317399 BFGS: 8 16:26:57 -71.770660 1.183876 BFGS: 9 16:26:58 -71.886759 1.049994 BFGS: 10 16:26:58 -71.974410 0.919259 BFGS: 11 16:26:58 -72.043240 0.795183 BFGS: 12 16:26:59 -72.102428 0.680549 BFGS: 13 16:26:59 -72.158847 0.576592 BFGS: 14 16:26:59 -72.216334 0.537462 BFGS: 15 16:27:00 -72.276352 0.559512 BFGS: 16 16:27:00 -72.338987 0.564492 BFGS: 17 16:27:00 -72.403517 0.553533 BFGS: 18 16:27:00 -72.468663 0.526864 BFGS: 19 16:27:00 -72.532769 0.485101 BFGS: 20 16:27:00 -72.593698 0.426507 BFGS: 21 16:27:00 -72.648564 0.347111 BFGS: 22 16:27:00 -72.693260 0.291647 BFGS: 23 16:27:00 -72.720283 0.283930 BFGS: 24 16:27:00 -72.726304 0.252376 BFGS: 25 16:27:00 -72.735853 0.164729 BFGS: 26 16:27:00 -72.738601 0.153787 BFGS: 27 16:27:00 -72.745271 0.158499 BFGS: 28 16:27:00 -72.750553 0.145672 BFGS: 29 16:27:00 -72.754407 0.177958 BFGS: 30 16:27:00 -72.757002 0.200020 BFGS: 31 16:27:00 -72.760974 0.213760 BFGS: 32 16:27:00 -72.767748 0.202992 BFGS: 33 16:27:00 -72.773626 0.181929 BFGS: 34 16:27:00 -72.781500 0.095431 BFGS: 35 16:27:00 -72.784869 0.079502 BFGS: 36 16:27:00 -72.786258 0.041348 BFGS: 37 16:27:01 -72.786501 0.028295 BFGS: 38 16:27:01 -72.786810 0.018065 BFGS: 39 16:27:01 -72.786928 0.019461 BFGS: 40 16:27:01 -72.787017 0.022613 BFGS: 41 16:27:01 -72.787087 0.021948 BFGS: 42 16:27:01 -72.787162 0.017365 BFGS: 43 16:27:01 -72.787205 0.012009 BFGS: 44 16:27:01 -72.787226 0.011860 BFGS: 45 16:27:01 -72.787243 0.012776 BFGS: 46 16:27:01 -72.787265 0.012444 BFGS: 47 16:27:01 -72.787288 0.010445 BFGS: 48 16:27:01 -72.787304 0.008134 BFGS: 49 16:27:01 -72.787310 0.012088 BFGS: 50 16:27:01 -72.787327 0.009934 BFGS: 51 16:27:01 -72.787345 0.008876 BFGS: 52 16:27:01 -72.787422 0.009661 BFGS: 53 16:27:01 -72.787426 0.005837 BFGS: 54 16:27:01 -72.787436 0.004626 BFGS: 55 16:27:01 -72.787435 0.011239 BFGS: 56 16:27:01 -72.787441 0.004302 BFGS: 57 16:27:01 -72.787442 0.004103 BFGS: 58 16:27:01 -72.787443 0.002443 BFGS: 59 16:27:01 -72.787443 0.003338 BFGS: 60 16:27:02 -72.787444 0.002033 BFGS: 61 16:27:02 -72.787444 0.001626 BFGS: 62 16:27:02 -72.787444 0.002356 BFGS: 63 16:27:02 -72.787445 0.001228 BFGS: 64 16:27:02 -72.787445 0.001500 BFGS: 65 16:27:03 -72.787445 0.000888 BFGS: 66 16:27:03 -72.787445 0.000643 BFGS: 67 16:27:03 -72.787445 0.000490 BFGS: 68 16:27:03 -72.787445 0.000435 BFGS: 69 16:27:03 -72.787446 0.000319 BFGS: 70 16:27:04 -72.787446 0.000180 BFGS: 71 16:27:04 -72.787446 0.000108 BFGS: 72 16:27:04 -72.787446 0.000031 BFGS: 73 16:27:04 -72.787446 0.000015 BFGS: 74 16:27:04 -72.787446 0.000009 BFGS: 75 16:27:04 -72.787446 0.000004 BFGS: 76 16:27:04 -72.787446 0.000001 BFGS: 77 16:27:04 -72.787446 0.000000 BFGS: 78 16:27:04 -72.787446 0.000000 BFGS: 79 16:27:04 -72.787446 0.000000 Minimization converged after 79 steps. Maximum force component: 5.2347692046979965e-09 eV/Angstrom Maximum stress component: 1.6367756587487497e-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] [3.18998041e-36 9.99995832e-01 0.00000000e+00] [5.00000000e-01 4.99995832e-01 4.01930536e-19] [0.00000000e+00 3.33329165e-01 5.00000000e-01] [5.00000000e-01 8.33329165e-01 5.00000000e-01]] cellpar = Cell([[4.716746113705491, -1.2315531706879897e-21, -0.008347756842097228], [1.3423245690148149e-20, 8.16965670810107, -7.050172395168895e-18], [0.00763844910171041, -4.32226473587732e-18, 4.315964791320104]]) forces = [[ 7.70195093e-11 -1.90258968e-09 -5.23476920e-09] [-7.70195093e-11 -1.90258968e-09 5.23476920e-09] [ 7.70195093e-11 -1.90258968e-09 -5.23476920e-09] [-7.70195093e-11 -1.90258968e-09 5.23476920e-09] [ 1.38743732e-09 -1.61205848e-10 1.54398651e-09] [-1.38743732e-09 -1.61205848e-10 -1.54398651e-09] [ 1.38743732e-09 -1.61205848e-10 1.54398651e-09] [-1.38743732e-09 -1.61205848e-10 -1.54398651e-09] [ 1.34450045e-09 9.55280209e-10 -1.63335047e-09] [-1.34450045e-09 9.55280209e-10 1.63335047e-09] [ 1.34450045e-09 9.55280209e-10 -1.63335047e-09] [-1.34450045e-09 9.55280209e-10 1.63335047e-09] [ 2.87049987e-30 1.74704383e-09 -1.50764721e-27] [ 2.87049987e-30 1.74704383e-09 -1.50764721e-27] [ 7.72216572e-31 4.69986503e-10 -4.05584468e-28] [ 7.72216572e-31 4.69986503e-10 -4.05584468e-28]] stress = [ 1.63677566e-10 -7.69664432e-11 -8.32389532e-11 -7.39700674e-32 4.51383473e-11 -6.48237763e-31] energy per atom = -4.549215347115371 =============================================== 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.