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 14:35:14 -81.128921 10.474583 BFGS: 1 14:35:14 -83.466727 10.896696 BFGS: 2 14:35:14 -85.682256 11.227952 BFGS: 3 14:35:15 -87.883095 11.498290 BFGS: 4 14:35:15 -90.082363 12.074964 BFGS: 5 14:35:15 -92.284885 12.809373 BFGS: 6 14:35:15 -94.487195 13.492310 BFGS: 7 14:35:15 -96.685043 14.072358 BFGS: 8 14:35:15 -98.854374 14.471193 BFGS: 9 14:35:15 -100.960013 14.643926 BFGS: 10 14:35:15 -102.967186 14.575434 BFGS: 11 14:35:16 -104.794379 14.285476 BFGS: 12 14:35:16 -106.459205 13.865733 BFGS: 13 14:35:16 -108.010428 13.389104 BFGS: 14 14:35:16 -109.487543 12.894356 BFGS: 15 14:35:16 -110.920386 12.400504 BFGS: 16 14:35:16 -112.322904 13.120721 BFGS: 17 14:35:16 -113.702127 13.875057 BFGS: 18 14:35:16 -115.056904 14.564526 BFGS: 19 14:35:16 -116.376267 15.176091 BFGS: 20 14:35:16 -117.645672 15.695228 BFGS: 21 14:35:16 -118.848507 16.108364 BFGS: 22 14:35:17 -119.965932 16.422380 BFGS: 23 14:35:17 -120.985140 16.633945 BFGS: 24 14:35:17 -121.903828 16.765482 BFGS: 25 14:35:17 -122.728104 16.819987 BFGS: 26 14:35:17 -123.469284 16.819284 BFGS: 27 14:35:17 -124.143949 16.767765 BFGS: 28 14:35:17 -124.764822 16.663067 BFGS: 29 14:35:17 -125.345168 16.492425 BFGS: 30 14:35:17 -125.896103 16.246805 BFGS: 31 14:35:17 -126.424413 15.919749 BFGS: 32 14:35:17 -126.935559 15.504833 BFGS: 33 14:35:17 -127.422925 15.002440 BFGS: 34 14:35:18 -127.867359 14.453775 BFGS: 35 14:35:18 -128.285384 13.855305 BFGS: 36 14:35:18 -128.688997 13.206585 BFGS: 37 14:35:18 -129.089130 12.497481 BFGS: 38 14:35:18 -129.497452 11.716948 BFGS: 39 14:35:18 -129.929058 10.838539 BFGS: 40 14:35:18 -130.407611 9.819155 BFGS: 41 14:35:19 -130.970245 8.579604 BFGS: 42 14:35:19 -131.679409 6.949479 BFGS: 43 14:35:19 -132.642189 4.459617 BFGS: 44 14:35:19 -133.357245 4.373957 BFGS: 45 14:35:19 -133.720240 4.805228 BFGS: 46 14:35:20 -133.971531 5.289837 BFGS: 47 14:35:20 -134.183388 5.801825 BFGS: 48 14:35:20 -134.379997 6.296740 BFGS: 49 14:35:20 -134.570398 6.713272 BFGS: 50 14:35:20 -134.757954 7.033670 BFGS: 51 14:35:20 -134.943914 7.269491 BFGS: 52 14:35:20 -135.128066 7.413102 BFGS: 53 14:35:20 -135.311472 7.463446 BFGS: 54 14:35:20 -135.493669 7.422695 BFGS: 55 14:35:20 -135.673807 7.297476 BFGS: 56 14:35:21 -135.850737 7.071562 BFGS: 57 14:35:21 -136.023091 6.751887 BFGS: 58 14:35:21 -136.189059 6.320671 BFGS: 59 14:35:21 -136.346524 5.790256 BFGS: 60 14:35:21 -136.490598 5.127281 BFGS: 61 14:35:21 -136.618896 4.273626 BFGS: 62 14:35:21 -136.729632 3.145744 BFGS: 63 14:35:21 -136.819239 1.513444 BFGS: 64 14:35:21 -136.870233 0.971567 BFGS: 65 14:35:21 -136.939138 0.843656 BFGS: 66 14:35:21 -136.975892 0.955959 BFGS: 67 14:35:21 -136.993836 0.778397 BFGS: 68 14:35:22 -136.999845 0.471824 BFGS: 69 14:35:22 -137.007664 0.116954 BFGS: 70 14:35:22 -137.009796 0.138567 BFGS: 71 14:35:22 -137.010339 0.051410 BFGS: 72 14:35:22 -137.010373 0.007748 BFGS: 73 14:35:22 -137.010375 0.001642 BFGS: 74 14:35:22 -137.010375 0.000934 BFGS: 75 14:35:22 -137.010375 0.000096 BFGS: 76 14:35:22 -137.010375 0.000021 BFGS: 77 14:35:22 -137.010375 0.000003 BFGS: 78 14:35:22 -137.010375 0.000000 BFGS: 79 14:35:23 -137.010375 0.000000 BFGS: 80 14:35:23 -137.010375 0.000000 BFGS: 81 14:35:23 -137.010375 0.000000 Minimization converged after 81 steps. Maximum force component: 3.0437690151793265e-09 eV/Angstrom Maximum stress component: 3.1012394028373405e-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] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.48831995e-35 2.04967776e-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 1.35528059e-12]] cellpar = Cell([[8.19877311195948, 1.53695137172827e-17, 0.014557333554868853], [4.528890156538699e-18, 2.8987086016226415, 2.0538585540771964e-19], [-4.104533350522853, -7.904887249465102e-18, 2.8914253657051834]]) 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] [-1.03143810e-09 -3.04376902e-09 -6.02545756e-10] [ 1.03143810e-09 -3.04376902e-09 6.02545756e-10] [ 1.03143810e-09 3.04376902e-09 6.02545756e-10] [-1.03143810e-09 3.04376902e-09 -6.02545756e-10]] stress = [ 9.43775383e-12 2.39044866e-10 3.10123940e-10 -3.11007281e-29 6.25004269e-11 3.40677775e-29] energy per atom = -17.126296910602083 =============================================== 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.