element(s): ['Fe', 'N'] AFLOW prototype label: A2B_mC18_5_3c_2ab Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.137', '1.7161573', '0.92129648', '90.1939', '0.99938323', '0.66401915', '0.33480829', '0.82904543', '0.16374512', '0.7386596', '0.32235072', '0.0057772129', '0.73704731', '0.34671684', '0.33137234', '0.73685745'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'N', 'N', 'N'] representative atom coordinates = [[0.17095457 0.16374512 0.2613404 ] [0.67764928 0.00577721 0.26295269] [0.65328316 0.33137234 0.26314255] [0. 0.99938323 0. ] [0. 0.66401915 0. ] [0. 0.33480829 0.5 ]] spacegroup = 5 cell = [[5.137, 0, 0], [0, 8.8159, 0], [-0.016016341625081, 0, 4.7326728987752]] ========================================= Step Time Energy fmax BFGS: 0 10:34:16 -221.249516 12.603234 BFGS: 1 10:34:16 -223.185595 12.376081 BFGS: 2 10:34:17 -225.026391 12.147404 BFGS: 3 10:34:17 -226.806028 11.920485 BFGS: 4 10:34:18 -228.532020 11.665622 BFGS: 5 10:34:18 -230.203493 11.393832 BFGS: 6 10:34:19 -231.818634 11.118656 BFGS: 7 10:34:19 -233.372657 10.808645 BFGS: 8 10:34:19 -234.867764 10.476150 BFGS: 9 10:34:20 -236.305246 10.128856 BFGS: 10 10:34:20 -237.679357 9.751363 BFGS: 11 10:34:21 -238.992528 9.365265 BFGS: 12 10:34:21 -240.236424 8.943687 BFGS: 13 10:34:22 -241.417089 8.527437 BFGS: 14 10:34:22 -242.520614 8.045742 BFGS: 15 10:34:23 -243.551250 7.575706 BFGS: 16 10:34:23 -244.497792 7.050093 BFGS: 17 10:34:24 -245.363403 6.536098 BFGS: 18 10:34:24 -246.137098 5.922560 BFGS: 19 10:34:24 -246.829996 5.378610 BFGS: 20 10:34:25 -247.430295 4.717176 BFGS: 21 10:34:25 -247.939001 4.094394 BFGS: 22 10:34:26 -248.356800 3.401657 BFGS: 23 10:34:26 -248.686686 2.719310 BFGS: 24 10:34:27 -248.927046 2.010621 BFGS: 25 10:34:27 -249.085383 1.331140 BFGS: 26 10:34:28 -249.173573 0.783306 BFGS: 27 10:34:29 -249.213357 1.365872 BFGS: 28 10:34:29 -249.245576 1.605531 BFGS: 29 10:34:30 -249.304915 1.748901 BFGS: 30 10:34:30 -249.364739 1.792157 BFGS: 31 10:34:31 -249.425196 1.797969 BFGS: 32 10:34:31 -249.485285 1.768959 BFGS: 33 10:34:32 -249.544437 1.715695 BFGS: 34 10:34:32 -249.601877 1.649439 BFGS: 35 10:34:33 -249.657231 1.565974 BFGS: 36 10:34:33 -249.709905 1.475386 BFGS: 37 10:34:34 -249.759603 1.371090 BFGS: 38 10:34:34 -249.805943 1.261365 BFGS: 39 10:34:35 -249.848640 1.141883 BFGS: 40 10:34:35 -249.887412 1.019275 BFGS: 41 10:34:36 -249.922092 0.889594 BFGS: 42 10:34:36 -249.952246 0.750529 BFGS: 43 10:34:37 -249.977745 0.614790 BFGS: 44 10:34:37 -249.998420 0.481109 BFGS: 45 10:34:38 -250.013770 0.352357 BFGS: 46 10:34:38 -250.023307 0.214690 BFGS: 47 10:34:39 -250.026493 0.064061 BFGS: 48 10:34:39 -250.026774 0.058896 BFGS: 49 10:34:40 -250.027372 0.070176 BFGS: 50 10:34:40 -250.027615 0.077486 BFGS: 51 10:34:41 -250.027816 0.042505 BFGS: 52 10:34:41 -250.027888 0.021195 BFGS: 53 10:34:42 -250.027954 0.023297 BFGS: 54 10:34:42 -250.028076 0.053082 BFGS: 55 10:34:43 -250.028179 0.058779 BFGS: 56 10:34:43 -250.028254 0.030135 BFGS: 57 10:34:44 -250.028275 0.008616 BFGS: 58 10:34:44 -250.028280 0.005864 BFGS: 59 10:34:45 -250.028283 0.006779 BFGS: 60 10:34:45 -250.028286 0.006610 BFGS: 61 10:34:46 -250.028290 0.005531 BFGS: 62 10:34:46 -250.028293 0.004226 BFGS: 63 10:34:47 -250.028296 0.003640 BFGS: 64 10:34:47 -250.028298 0.003823 BFGS: 65 10:34:48 -250.028301 0.004508 BFGS: 66 10:34:48 -250.028304 0.004164 BFGS: 67 10:34:49 -250.028307 0.002204 BFGS: 68 10:34:49 -250.028307 0.000710 BFGS: 69 10:34:50 -250.028308 0.000185 BFGS: 70 10:34:50 -250.028308 0.000086 BFGS: 71 10:34:51 -250.028308 0.000011 BFGS: 72 10:34:51 -250.028308 0.000002 BFGS: 73 10:34:52 -250.028308 0.000000 BFGS: 74 10:34:52 -250.028308 0.000000 Minimization converged after 74 steps. Maximum force component: 1.0399505254990102e-08 eV/Angstrom Maximum stress component: 1.39550198700506e-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 = [[1.74314372e-01 1.59018963e-01 2.68645050e-01] [8.25685628e-01 1.59018963e-01 7.31354950e-01] [6.74314372e-01 6.59018963e-01 2.68645050e-01] [3.25685628e-01 6.59018963e-01 7.31354950e-01] [6.74314372e-01 7.64770696e-03 2.68645050e-01] [3.25685628e-01 7.64770696e-03 7.31354950e-01] [1.74314372e-01 5.07647707e-01 2.68645050e-01] [8.25685628e-01 5.07647707e-01 7.31354950e-01] [6.51371256e-01 3.33333335e-01 2.68645050e-01] [3.48628744e-01 3.33333335e-01 7.31354950e-01] [1.51371256e-01 8.33333335e-01 2.68645050e-01] [8.48628744e-01 8.33333335e-01 7.31354950e-01] [1.73044552e-16 1.73956027e-09 4.69173783e-17] [5.00000000e-01 5.00000002e-01 4.67156325e-17] [1.73044552e-16 6.66666668e-01 4.69173783e-17] [5.00000000e-01 1.66666668e-01 4.69904304e-17] [1.82784457e-16 3.33333335e-01 5.00000000e-01] [5.00000000e-01 8.33333335e-01 5.00000000e-01]] cellpar = Cell([[4.605033748215265, 6.200072728295973e-20, 0.006851194137120082], [1.3792335223935024e-19, 7.976161250885486, 3.6567637590292275e-17], [-0.007043859908029572, 1.914770573566719e-17, 4.734534065363414]]) forces = [[ 1.54238146e-09 -9.38937864e-09 -4.15165771e-09] [-1.54238146e-09 -9.38937864e-09 4.15165771e-09] [ 1.54238146e-09 -9.38937864e-09 -4.15165771e-09] [-1.54238146e-09 -9.38937864e-09 4.15165771e-09] [-2.07811227e-09 4.61254834e-09 -1.82995662e-10] [ 2.07811227e-09 4.61254834e-09 1.82995662e-10] [-2.07811227e-09 4.61254834e-09 -1.82995662e-10] [ 2.07811227e-09 4.61254834e-09 1.82995662e-10] [ 3.07633311e-09 1.02166182e-09 3.14316443e-09] [-3.07633311e-09 1.02166182e-09 -3.14316443e-09] [ 3.07633311e-09 1.02166182e-09 3.14316443e-09] [-3.07633311e-09 1.02166182e-09 -3.14316443e-09] [ 1.79827687e-28 1.03995053e-08 4.76777396e-26] [ 1.79827687e-28 1.03995053e-08 4.76777396e-26] [-1.47895225e-28 -8.55283856e-09 -3.92114817e-26] [-1.47895225e-28 -8.55283856e-09 -3.92114817e-26] [ 9.79358252e-29 5.66366696e-09 2.59657390e-26] [ 9.79358252e-29 5.66366696e-09 2.59657390e-26]] stress = [-1.39550199e-10 1.32530812e-10 -6.38918128e-11 -1.59138270e-25 -4.34434934e-11 3.02260181e-28] energy per atom = -13.890461528857365 =============================================== 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_5_3c_2ab, 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.