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 11:39:14 -221.249516 12.6032 BFGS: 1 11:39:14 -223.185595 12.3761 BFGS: 2 11:39:14 -225.026391 12.1474 BFGS: 3 11:39:15 -226.806028 11.9205 BFGS: 4 11:39:15 -228.532020 11.6656 BFGS: 5 11:39:16 -230.203493 11.3938 BFGS: 6 11:39:16 -231.818634 11.1187 BFGS: 7 11:39:16 -233.372657 10.8086 BFGS: 8 11:39:16 -234.867764 10.4761 BFGS: 9 11:39:16 -236.305246 10.1289 BFGS: 10 11:39:17 -237.679357 9.7514 BFGS: 11 11:39:17 -238.992528 9.3653 BFGS: 12 11:39:17 -240.236424 8.9437 BFGS: 13 11:39:17 -241.417089 8.5274 BFGS: 14 11:39:17 -242.520614 8.0457 BFGS: 15 11:39:17 -243.551250 7.5757 BFGS: 16 11:39:17 -244.497792 7.0501 BFGS: 17 11:39:17 -245.363403 6.5361 BFGS: 18 11:39:17 -246.137098 5.9226 BFGS: 19 11:39:17 -246.829996 5.3786 BFGS: 20 11:39:17 -247.430295 4.7172 BFGS: 21 11:39:17 -247.939001 4.0944 BFGS: 22 11:39:17 -248.356800 3.4017 BFGS: 23 11:39:17 -248.686686 2.7193 BFGS: 24 11:39:17 -248.927046 2.0106 BFGS: 25 11:39:17 -249.085383 1.3311 BFGS: 26 11:39:17 -249.173573 0.7833 BFGS: 27 11:39:18 -249.213357 1.3659 BFGS: 28 11:39:18 -249.245576 1.6055 BFGS: 29 11:39:18 -249.304915 1.7489 BFGS: 30 11:39:18 -249.364739 1.7922 BFGS: 31 11:39:18 -249.425196 1.7980 BFGS: 32 11:39:18 -249.485285 1.7690 BFGS: 33 11:39:18 -249.544437 1.7157 BFGS: 34 11:39:18 -249.601877 1.6494 BFGS: 35 11:39:18 -249.657231 1.5660 BFGS: 36 11:39:18 -249.709905 1.4754 BFGS: 37 11:39:18 -249.759603 1.3711 BFGS: 38 11:39:18 -249.805943 1.2614 BFGS: 39 11:39:18 -249.848640 1.1419 BFGS: 40 11:39:18 -249.887412 1.0193 BFGS: 41 11:39:18 -249.922092 0.8896 BFGS: 42 11:39:18 -249.952246 0.7505 BFGS: 43 11:39:18 -249.977745 0.6148 BFGS: 44 11:39:19 -249.998420 0.4811 BFGS: 45 11:39:19 -250.013770 0.3524 BFGS: 46 11:39:19 -250.023307 0.2147 BFGS: 47 11:39:19 -250.026493 0.0641 BFGS: 48 11:39:19 -250.026774 0.0589 BFGS: 49 11:39:19 -250.027372 0.0702 BFGS: 50 11:39:19 -250.027615 0.0775 BFGS: 51 11:39:19 -250.027816 0.0425 BFGS: 52 11:39:19 -250.027888 0.0212 BFGS: 53 11:39:19 -250.027954 0.0233 BFGS: 54 11:39:19 -250.028076 0.0531 BFGS: 55 11:39:19 -250.028179 0.0588 BFGS: 56 11:39:20 -250.028254 0.0301 BFGS: 57 11:39:20 -250.028275 0.0086 BFGS: 58 11:39:20 -250.028280 0.0059 BFGS: 59 11:39:20 -250.028283 0.0068 BFGS: 60 11:39:20 -250.028286 0.0066 BFGS: 61 11:39:20 -250.028290 0.0055 BFGS: 62 11:39:20 -250.028293 0.0042 BFGS: 63 11:39:20 -250.028296 0.0036 BFGS: 64 11:39:20 -250.028298 0.0038 BFGS: 65 11:39:20 -250.028301 0.0045 BFGS: 66 11:39:20 -250.028304 0.0042 BFGS: 67 11:39:20 -250.028307 0.0022 BFGS: 68 11:39:20 -250.028307 0.0007 BFGS: 69 11:39:20 -250.028308 0.0002 BFGS: 70 11:39:20 -250.028308 0.0001 BFGS: 71 11:39:20 -250.028308 0.0000 BFGS: 72 11:39:21 -250.028308 0.0000 BFGS: 73 11:39:21 -250.028308 0.0000 BFGS: 74 11:39:21 -250.028308 0.0000 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.