element(s): ['Ag', 'O', 'Ta'] AFLOW prototype label: AB3C_hR10_167_a_e_b Parameter names: ['a', 'c/a', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6006407', '2.4818662', '0.80497328'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag', 'O', 'Ta'] representative atom coordinates = [[0. 0. 0.25 ] [0.44502672 0. 0.25 ] [0. 0. 0. ]] spacegroup = 167 cell = [[5.6006, 0, 0], [-2.8003, 4.8502618764351, 0], [0, 0, 13.9]] ========================================= Step Time Energy fmax BFGS: 0 10:48:56 -55.644149 73.7343 BFGS: 1 10:48:57 -82.741693 68.8224 BFGS: 2 10:48:57 -121.934585 61.9769 BFGS: 3 10:48:57 -162.020667 54.9508 BFGS: 4 10:48:57 -201.867126 47.9331 BFGS: 5 10:48:57 -240.322029 41.1057 BFGS: 6 10:48:57 -276.295226 35.6071 BFGS: 7 10:48:57 -308.694266 33.0234 BFGS: 8 10:48:57 -336.638365 29.9055 BFGS: 9 10:48:57 -359.547319 26.4226 BFGS: 10 10:48:57 -377.306576 22.7863 BFGS: 11 10:48:57 -390.331310 19.2330 BFGS: 12 10:48:58 -399.517517 15.9622 BFGS: 13 10:48:58 -405.882396 13.1061 BFGS: 14 10:48:58 -410.349427 10.6991 BFGS: 15 10:48:58 -413.189588 9.8532 BFGS: 16 10:48:58 -415.217716 9.4559 BFGS: 17 10:48:58 -416.803758 9.1144 BFGS: 18 10:48:58 -418.128744 8.8134 BFGS: 19 10:48:58 -419.287537 8.5374 BFGS: 20 10:48:59 -420.334262 8.2778 BFGS: 21 10:48:59 -421.301685 8.0296 BFGS: 22 10:48:59 -422.210650 7.7896 BFGS: 23 10:48:59 -423.074984 7.5558 BFGS: 24 10:48:59 -423.904188 7.3268 BFGS: 25 10:48:59 -424.704989 7.1018 BFGS: 26 10:48:59 -425.482280 6.8800 BFGS: 27 10:48:59 -426.239693 6.6610 BFGS: 28 10:48:59 -426.979983 6.4445 BFGS: 29 10:49:00 -427.705269 6.2302 BFGS: 30 10:49:00 -428.417208 6.0178 BFGS: 31 10:49:00 -429.117112 5.8197 BFGS: 32 10:49:00 -429.806029 6.0067 BFGS: 33 10:49:00 -430.484804 6.1871 BFGS: 34 10:49:00 -431.154126 6.3611 BFGS: 35 10:49:00 -431.814555 6.5292 BFGS: 36 10:49:00 -432.466556 6.6917 BFGS: 37 10:49:01 -433.110507 6.8488 BFGS: 38 10:49:01 -433.746725 7.0007 BFGS: 39 10:49:01 -434.375469 7.1476 BFGS: 40 10:49:01 -434.996952 7.2897 BFGS: 41 10:49:01 -435.611351 7.4270 BFGS: 42 10:49:01 -436.218809 7.5598 BFGS: 43 10:49:01 -436.819440 7.6881 BFGS: 44 10:49:01 -437.413336 7.8120 BFGS: 45 10:49:01 -438.000566 7.9314 BFGS: 46 10:49:01 -438.581183 8.0466 BFGS: 47 10:49:01 -439.155221 8.1574 BFGS: 48 10:49:02 -439.722701 8.2640 BFGS: 49 10:49:02 -440.283630 8.3662 BFGS: 50 10:49:02 -440.838003 8.4642 BFGS: 51 10:49:02 -441.385804 8.5579 BFGS: 52 10:49:02 -441.927007 8.6473 BFGS: 53 10:49:02 -442.461576 8.7324 BFGS: 54 10:49:02 -442.989466 8.8131 BFGS: 55 10:49:02 -443.510623 8.8894 BFGS: 56 10:49:02 -444.025096 8.9612 BFGS: 57 10:49:02 -444.532746 9.0285 BFGS: 58 10:49:02 -445.033451 9.0912 BFGS: 59 10:49:02 -445.527128 9.1493 BFGS: 60 10:49:03 -446.013777 9.2009 BFGS: 61 10:49:03 -446.493479 9.2495 BFGS: 62 10:49:03 -446.965848 9.2932 BFGS: 63 10:49:03 -447.430770 9.3319 BFGS: 64 10:49:03 -447.888495 9.3637 BFGS: 65 10:49:03 -448.338613 9.3923 BFGS: 66 10:49:03 -448.780890 9.4155 BFGS: 67 10:49:03 -449.215186 9.4333 BFGS: 68 10:49:03 -449.641350 9.4456 BFGS: 69 10:49:03 -450.059226 9.4522 BFGS: 70 10:49:03 -450.468874 9.4690 BFGS: 71 10:49:03 -450.870292 9.4640 BFGS: 72 10:49:04 -451.262916 9.4528 BFGS: 73 10:49:04 -451.647348 9.4624 BFGS: 74 10:49:04 -452.023275 9.4389 BFGS: 75 10:49:04 -452.390390 9.4370 BFGS: 76 10:49:04 -452.748607 9.4003 BFGS: 77 10:49:04 -453.097043 9.3567 BFGS: 78 10:49:04 -453.435478 9.3059 BFGS: 79 10:49:04 -453.763686 9.2479 BFGS: 80 10:49:04 -454.081432 9.1823 BFGS: 81 10:49:04 -454.388477 9.1090 BFGS: 82 10:49:05 -454.684577 9.0277 BFGS: 83 10:49:05 -454.969482 8.9382 BFGS: 84 10:49:05 -455.242936 8.8403 BFGS: 85 10:49:05 -455.504682 8.7337 BFGS: 86 10:49:05 -455.754460 8.6181 BFGS: 87 10:49:05 -455.992008 8.4933 BFGS: 88 10:49:05 -456.217068 8.3591 BFGS: 89 10:49:06 -456.429384 8.2150 BFGS: 90 10:49:06 -456.628707 8.0608 BFGS: 91 10:49:06 -456.814803 7.8962 BFGS: 92 10:49:06 -456.987455 7.7207 BFGS: 93 10:49:06 -457.146475 7.5342 BFGS: 94 10:49:06 -457.291715 7.3361 BFGS: 95 10:49:06 -457.423088 7.1260 BFGS: 96 10:49:07 -457.540801 6.9090 BFGS: 97 10:49:07 -457.644792 6.6738 BFGS: 98 10:49:07 -457.735372 6.4251 BFGS: 99 10:49:07 -457.813190 6.1623 BFGS: 100 10:49:07 -457.879424 5.8847 BFGS: 101 10:49:07 -457.936150 5.5912 BFGS: 102 10:49:07 -457.987005 5.6283 BFGS: 103 10:49:07 -458.038107 5.7088 BFGS: 104 10:49:08 -458.098499 5.7718 BFGS: 105 10:49:08 -458.178896 5.8109 BFGS: 106 10:49:08 -458.289782 5.8194 BFGS: 107 10:49:08 -458.440774 5.7904 BFGS: 108 10:49:08 -458.641174 5.7156 BFGS: 109 10:49:08 -458.901021 5.5839 BFGS: 110 10:49:08 -459.232403 5.3779 BFGS: 111 10:49:09 -459.651193 5.0687 BFGS: 112 10:49:09 -460.147145 4.6358 BFGS: 113 10:49:09 -460.564781 4.2039 BFGS: 114 10:49:09 -460.927042 3.7727 BFGS: 115 10:49:09 -461.245686 3.3403 BFGS: 116 10:49:09 -461.526711 2.9053 BFGS: 117 10:49:09 -461.773294 2.4668 BFGS: 118 10:49:09 -461.987349 2.5025 BFGS: 119 10:49:09 -462.170306 2.5210 BFGS: 120 10:49:09 -462.322842 2.4793 BFGS: 121 10:49:09 -462.446143 2.3582 BFGS: 122 10:49:09 -462.542063 2.1201 BFGS: 123 10:49:09 -462.614695 1.6630 BFGS: 124 10:49:09 -462.658474 1.2008 BFGS: 125 10:49:10 -462.714918 0.4418 BFGS: 126 10:49:10 -462.742725 0.3805 BFGS: 127 10:49:10 -462.751050 0.2456 BFGS: 128 10:49:10 -462.753025 0.1216 BFGS: 129 10:49:10 -462.753833 0.0377 BFGS: 130 10:49:10 -462.753973 0.0083 BFGS: 131 10:49:10 -462.753982 0.0013 BFGS: 132 10:49:10 -462.753982 0.0001 BFGS: 133 10:49:10 -462.753982 0.0000 BFGS: 134 10:49:10 -462.753982 0.0000 BFGS: 135 10:49:10 -462.753982 0.0000 BFGS: 136 10:49:10 -462.753982 0.0000 Minimization converged after 136 steps. Maximum force component: 7.668415042305906e-10 eV/Angstrom Maximum stress component: 8.01954616545352e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[0.00000000e+00 0.00000000e+00 2.50000000e-01] [6.66666667e-01 3.33333333e-01 5.83333333e-01] [3.33333333e-01 6.66666667e-01 9.16666667e-01] [5.94698617e-17 0.00000000e+00 7.50000000e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-02] [3.33333333e-01 6.66666667e-01 4.16666667e-01] [3.29682172e-01 0.00000000e+00 2.50000000e-01] [2.55541066e-16 3.29682172e-01 2.50000000e-01] [6.70317828e-01 6.70317828e-01 2.50000000e-01] [9.96348839e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 6.63015506e-01 5.83333333e-01] [3.36984494e-01 3.65116097e-03 5.83333333e-01] [6.63015506e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 9.96348839e-01 9.16666667e-01] [3.65116097e-03 3.36984494e-01 9.16666667e-01] [6.70317828e-01 0.00000000e+00 7.50000000e-01] [0.00000000e+00 6.70317828e-01 7.50000000e-01] [3.29682172e-01 3.29682172e-01 7.50000000e-01] [3.36984494e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 3.65116097e-03 8.33333333e-02] [9.96348839e-01 6.63015506e-01 8.33333333e-02] [3.65116097e-03 6.66666667e-01 4.16666667e-01] [3.33333333e-01 3.36984494e-01 4.16666667e-01] [6.63015506e-01 9.96348839e-01 4.16666667e-01] [0.00000000e+00 6.44445251e-32 1.00000000e+00] [2.51114795e-17 0.00000000e+00 5.00000000e-01] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01]] cellpar = Cell([[6.082436223549047, -2.934805747056655e-17, -3.600923226276978e-15], [-3.041218111774523, 5.267544286492161, -7.241062354503999e-15], [-8.429183316589176e-15, -2.3064916347975062e-14, 11.748982145368009]]) forces = [[-4.26506324e-30 1.47746125e-29 -1.23577503e-29] [-1.01295252e-29 1.47746125e-29 -3.29540007e-29] [-4.26506324e-30 1.47746125e-29 -2.05962504e-29] [ 8.53012648e-30 -1.47746125e-29 1.64770003e-29] [ 6.39759486e-30 -1.84682656e-29 8.23850017e-30] [ 8.53012648e-30 -1.47746125e-29 1.77642660e-29] [-7.66841504e-10 3.68527381e-27 4.53982334e-25] [ 3.83420752e-10 -6.64104223e-10 9.12923219e-25] [ 3.83420752e-10 6.64104223e-10 -1.36689731e-24] [-7.66841504e-10 3.70743573e-27 4.53973066e-25] [ 3.83420752e-10 -6.64104223e-10 9.12912921e-25] [ 3.83420752e-10 6.64104223e-10 -1.36690040e-24] [-7.66841504e-10 3.71482303e-27 4.53985423e-25] [ 3.83420752e-10 -6.64104223e-10 9.12906742e-25] [ 3.83420752e-10 6.64104223e-10 -1.36690040e-24] [ 7.66841504e-10 -3.69266111e-27 -4.53980918e-25] [-3.83420752e-10 6.64104223e-10 -9.12912921e-25] [-3.83420752e-10 -6.64104223e-10 1.36689217e-24] [ 7.66841504e-10 -3.68527381e-27 -4.53977185e-25] [-3.83420752e-10 6.64104223e-10 -9.12943816e-25] [-3.83420752e-10 -6.64104223e-10 1.36691791e-24] [ 7.66841504e-10 -3.68527381e-27 -4.53977185e-25] [-3.83420752e-10 6.64104223e-10 -9.12898504e-25] [-3.83420752e-10 -6.64104223e-10 1.36689525e-24] [ 4.26506324e-30 7.38730623e-30 4.60841103e-29] [-4.26506324e-30 6.47139508e-44 -3.29540007e-29] [ 8.53012648e-30 7.38730623e-30 -9.47427519e-29] [-1.59939872e-30 1.10809593e-29 6.59080014e-29] [ 4.26506324e-30 7.38730623e-30 4.53117509e-29] [-4.26506324e-30 6.47139508e-44 -3.29540007e-29]] stress = [4.20303905e-11 4.20303905e-11 8.01954617e-11 1.56365761e-24 5.43031466e-25 1.78341680e-27] energy per atom = -15.425132745384065 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0