element(s): ['Ag', 'O'] AFLOW prototype label: AB_mP8_14_ad_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.7834', '0.62530691', '0.95924543', '105.6535', '0.70713009', '0.34932248', '0.76685707'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag', 'Ag', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.5 0. 0. ] [0.29286991 0.34932248 0.52601284]] spacegroup = 14 cell = [[9.0299, 0, 0], [0, 3.6164, 0], [-4.3670591733943, 0, 3.4213695307687]] ========================================= Step Time Energy fmax BFGS: 0 16:12:27 -81.128921 10.4746 BFGS: 1 16:12:27 -83.466727 10.8967 BFGS: 2 16:12:27 -85.682256 11.2280 BFGS: 3 16:12:27 -87.883095 11.4983 BFGS: 4 16:12:27 -90.082363 12.0750 BFGS: 5 16:12:27 -92.284885 12.8094 BFGS: 6 16:12:27 -94.487195 13.4923 BFGS: 7 16:12:27 -96.685043 14.0724 BFGS: 8 16:12:27 -98.854374 14.4712 BFGS: 9 16:12:27 -100.960013 14.6439 BFGS: 10 16:12:27 -102.967186 14.5754 BFGS: 11 16:12:27 -104.794379 14.2855 BFGS: 12 16:12:27 -106.459205 13.8657 BFGS: 13 16:12:27 -108.010428 13.3891 BFGS: 14 16:12:27 -109.487543 12.8944 BFGS: 15 16:12:27 -110.920386 12.4005 BFGS: 16 16:12:27 -112.322904 13.1207 BFGS: 17 16:12:27 -113.702127 13.8751 BFGS: 18 16:12:27 -115.056904 14.5645 BFGS: 19 16:12:27 -116.376267 15.1761 BFGS: 20 16:12:27 -117.645672 15.6952 BFGS: 21 16:12:27 -118.848507 16.1084 BFGS: 22 16:12:27 -119.965932 16.4224 BFGS: 23 16:12:27 -120.985140 16.6339 BFGS: 24 16:12:27 -121.903828 16.7655 BFGS: 25 16:12:27 -122.728104 16.8200 BFGS: 26 16:12:28 -123.469284 16.8193 BFGS: 27 16:12:28 -124.143949 16.7678 BFGS: 28 16:12:28 -124.764822 16.6631 BFGS: 29 16:12:28 -125.345168 16.4924 BFGS: 30 16:12:28 -125.896103 16.2468 BFGS: 31 16:12:28 -126.424413 15.9197 BFGS: 32 16:12:28 -126.935559 15.5048 BFGS: 33 16:12:28 -127.422925 15.0024 BFGS: 34 16:12:28 -127.867359 14.4538 BFGS: 35 16:12:28 -128.285384 13.8553 BFGS: 36 16:12:28 -128.688997 13.2066 BFGS: 37 16:12:28 -129.089130 12.4975 BFGS: 38 16:12:28 -129.497452 11.7169 BFGS: 39 16:12:28 -129.929058 10.8385 BFGS: 40 16:12:28 -130.407611 9.8192 BFGS: 41 16:12:28 -130.970245 8.5796 BFGS: 42 16:12:28 -131.679409 6.9495 BFGS: 43 16:12:28 -132.642189 4.4596 BFGS: 44 16:12:28 -133.357245 4.3740 BFGS: 45 16:12:28 -133.720240 4.8052 BFGS: 46 16:12:28 -133.971531 5.2898 BFGS: 47 16:12:28 -134.183388 5.8018 BFGS: 48 16:12:28 -134.379997 6.2967 BFGS: 49 16:12:28 -134.570398 6.7133 BFGS: 50 16:12:28 -134.757954 7.0337 BFGS: 51 16:12:29 -134.943914 7.2695 BFGS: 52 16:12:29 -135.128066 7.4131 BFGS: 53 16:12:29 -135.311472 7.4634 BFGS: 54 16:12:29 -135.493669 7.4227 BFGS: 55 16:12:29 -135.673807 7.2975 BFGS: 56 16:12:29 -135.850737 7.0716 BFGS: 57 16:12:29 -136.023091 6.7519 BFGS: 58 16:12:29 -136.189059 6.3207 BFGS: 59 16:12:29 -136.346524 5.7903 BFGS: 60 16:12:29 -136.490598 5.1273 BFGS: 61 16:12:29 -136.618896 4.2736 BFGS: 62 16:12:29 -136.729632 3.1457 BFGS: 63 16:12:29 -136.819239 1.5134 BFGS: 64 16:12:29 -136.870233 0.9716 BFGS: 65 16:12:29 -136.939138 0.8437 BFGS: 66 16:12:29 -136.975892 0.9560 BFGS: 67 16:12:29 -136.993836 0.7784 BFGS: 68 16:12:29 -136.999845 0.4718 BFGS: 69 16:12:29 -137.007664 0.1170 BFGS: 70 16:12:29 -137.009796 0.1386 BFGS: 71 16:12:29 -137.010339 0.0514 BFGS: 72 16:12:29 -137.010373 0.0077 BFGS: 73 16:12:29 -137.010375 0.0016 BFGS: 74 16:12:29 -137.010375 0.0009 BFGS: 75 16:12:29 -137.010375 0.0001 BFGS: 76 16:12:29 -137.010375 0.0000 BFGS: 77 16:12:29 -137.010375 0.0000 BFGS: 78 16:12:30 -137.010375 0.0000 BFGS: 79 16:12:30 -137.010375 0.0000 BFGS: 80 16:12:30 -137.010375 0.0000 BFGS: 81 16:12:30 -137.010375 0.0000 Minimization converged after 81 steps. Maximum force component: 3.043781983402827e-09 eV/Angstrom Maximum stress component: 3.1012550029205877e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 2.20826596e-16] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 5.00000000e-01] [7.50000000e-01 6.67066402e-12 1.00000000e+00] [7.50000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 1.00000000e+00 1.35561587e-12]] cellpar = Cell([[8.198773111959486, 1.0421054483827793e-17, 0.014557333555173826], [1.7102524733985155e-18, 2.8987086016226407, 9.161961294105998e-18], [-4.104533350522963, 2.3839579505408686e-18, 2.8914253657050315]]) 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] [-1.03160340e-09 -3.04378198e-09 -6.02563966e-10] [ 1.03160340e-09 -3.04378198e-09 6.02563966e-10] [ 1.03160340e-09 3.04378198e-09 6.02563966e-10] [-1.03160340e-09 3.04378198e-09 -6.02563966e-10]] stress = [ 9.47441161e-12 2.39043742e-10 3.10125500e-10 -1.17449534e-29 6.25010107e-11 1.28433954e-29] energy per atom = -17.12629691060209 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_mP8_14_ad_e, while relaxed is AB_cF8_225_a_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.