element(s): ['Fe', 'Nb'] AFLOW prototype label: AB3_tI8_139_a_bd Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.966', '2.3002269'] model name: MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Nb', 'Nb'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5 ] [0. 0.5 0.25]] spacegroup = 139 cell = [[3.966, 0, 0], [0, 3.966, 0], [0, 0, 9.1227]] ========================================= Step Time Energy fmax BFGS: 0 19:51:45 -36.727390 3.037847 BFGS: 1 19:51:45 -37.115434 2.998754 BFGS: 2 19:51:45 -37.555933 2.947367 BFGS: 3 19:51:45 -37.988648 2.888438 BFGS: 4 19:51:45 -38.412544 2.821367 BFGS: 5 19:51:45 -38.826411 2.745582 BFGS: 6 19:51:45 -39.228949 2.660474 BFGS: 7 19:51:45 -39.618765 2.565395 BFGS: 8 19:51:45 -39.994364 2.459656 BFGS: 9 19:51:45 -40.354145 2.349733 BFGS: 10 19:51:45 -40.696391 2.231807 BFGS: 11 19:51:45 -41.018780 2.101837 BFGS: 12 19:51:45 -41.318714 1.959371 BFGS: 13 19:51:45 -41.594221 1.803718 BFGS: 14 19:51:45 -41.843254 1.634188 BFGS: 15 19:51:45 -42.063697 1.450103 BFGS: 16 19:51:45 -42.253385 1.250832 BFGS: 17 19:51:45 -42.410137 1.035831 BFGS: 18 19:51:45 -42.531806 0.804753 BFGS: 19 19:51:45 -42.616395 0.557682 BFGS: 20 19:51:45 -42.662329 0.295894 BFGS: 21 19:51:45 -42.671380 0.101153 BFGS: 22 19:51:45 -42.671694 0.109287 BFGS: 23 19:51:45 -42.675047 0.159052 BFGS: 24 19:51:45 -42.680214 0.190969 BFGS: 25 19:51:45 -42.685528 0.190095 BFGS: 26 19:51:46 -42.690456 0.171874 BFGS: 27 19:51:46 -42.694826 0.144654 BFGS: 28 19:51:46 -42.698432 0.113237 BFGS: 29 19:51:46 -42.701182 0.080870 BFGS: 30 19:51:46 -42.703105 0.050009 BFGS: 31 19:51:46 -42.704321 0.022844 BFGS: 32 19:51:46 -42.705024 0.009075 BFGS: 33 19:51:46 -42.705454 0.018066 BFGS: 34 19:51:46 -42.705832 0.023321 BFGS: 35 19:51:46 -42.706303 0.029720 BFGS: 36 19:51:46 -42.706877 0.032562 BFGS: 37 19:51:46 -42.707397 0.034985 BFGS: 38 19:51:46 -42.708153 0.039594 BFGS: 39 19:51:46 -42.709593 0.044076 BFGS: 40 19:51:46 -42.712178 0.049550 BFGS: 41 19:51:46 -42.716404 0.057383 BFGS: 42 19:51:46 -42.722766 0.068427 BFGS: 43 19:51:46 -42.731739 0.104384 BFGS: 44 19:51:46 -42.743777 0.147505 BFGS: 45 19:51:46 -42.759303 0.194584 BFGS: 46 19:51:46 -42.778704 0.244983 BFGS: 47 19:51:46 -42.802297 0.297730 BFGS: 48 19:51:46 -42.830310 0.351370 BFGS: 49 19:51:46 -42.862841 0.403874 BFGS: 50 19:51:46 -42.899825 0.452613 BFGS: 51 19:51:46 -42.940999 0.494404 BFGS: 52 19:51:46 -42.985870 0.525640 BFGS: 53 19:51:46 -43.033695 0.542494 BFGS: 54 19:51:46 -43.083469 0.541196 BFGS: 55 19:51:46 -43.133933 0.518391 BFGS: 56 19:51:46 -43.183570 0.471413 BFGS: 57 19:51:46 -43.230741 0.399262 BFGS: 58 19:51:46 -43.273701 0.343048 BFGS: 59 19:51:46 -43.310650 0.306196 BFGS: 60 19:51:46 -43.339767 0.252808 BFGS: 61 19:51:47 -43.359166 0.177089 BFGS: 62 19:51:47 -43.366421 0.162955 BFGS: 63 19:51:47 -43.367728 0.119103 BFGS: 64 19:51:47 -43.368933 0.005468 BFGS: 65 19:51:47 -43.368937 0.000250 BFGS: 66 19:51:47 -43.368937 0.000008 BFGS: 67 19:51:47 -43.368937 0.000000 BFGS: 68 19:51:47 -43.368937 0.000000 Minimization converged after 68 steps. Maximum force component: 9.577191370573525e-31 eV/Angstrom Maximum stress component: 1.1132253037061928e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.01749699e-48 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 1.00000000e+00 7.50000000e-01]] cellpar = Cell([[4.069761317341322, -3.4422999056081476e-36, 7.032475516202853e-33], [-3.528420345253008e-38, 4.069761317341322, -3.120765286911432e-17], [3.4534471999783665e-32, 3.0952870840493243e-16, 5.755511651274974]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.50818406e-32 -1.25409203e-32 -7.09421583e-31] [ 2.97969173e-63 -1.25409203e-32 4.96595108e-31] [-2.50818406e-32 -1.88113805e-32 9.57719137e-31] [-2.50818406e-32 -3.76227609e-32 -4.61124029e-31]] stress = [ 3.13444040e-12 3.13444040e-12 1.11322530e-10 -3.20006866e-26 1.31711720e-42 -3.78117967e-58] energy per atom = -5.4211170980702486 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB3_tI8_139_a_bd, while relaxed is AB3_cF16_225_a_bc. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.