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 13:15:34 -55.644149 73.734313 BFGS: 1 13:15:35 -82.741693 68.822436 BFGS: 2 13:15:36 -121.934585 61.976855 BFGS: 3 13:15:36 -162.020667 54.950789 BFGS: 4 13:15:37 -201.867126 47.933144 BFGS: 5 13:15:37 -240.322029 41.105684 BFGS: 6 13:15:37 -276.295226 35.607136 BFGS: 7 13:15:38 -308.694266 33.023396 BFGS: 8 13:15:38 -336.638365 29.905472 BFGS: 9 13:15:39 -359.547319 26.422618 BFGS: 10 13:15:39 -377.306576 22.786304 BFGS: 11 13:15:39 -390.331310 19.233012 BFGS: 12 13:15:40 -399.517517 15.962248 BFGS: 13 13:15:41 -405.882396 13.106102 BFGS: 14 13:15:41 -410.349427 10.699105 BFGS: 15 13:15:41 -413.189588 9.853215 BFGS: 16 13:15:42 -415.217716 9.455946 BFGS: 17 13:15:42 -416.803758 9.114381 BFGS: 18 13:15:43 -418.128744 8.813364 BFGS: 19 13:15:43 -419.287537 8.537381 BFGS: 20 13:15:44 -420.334262 8.277818 BFGS: 21 13:15:44 -421.301685 8.029605 BFGS: 22 13:15:45 -422.210650 7.789607 BFGS: 23 13:15:46 -423.074984 7.555801 BFGS: 24 13:15:46 -423.904188 7.326839 BFGS: 25 13:15:46 -424.704989 7.101793 BFGS: 26 13:15:46 -425.482280 6.880012 BFGS: 27 13:15:47 -426.239693 6.661027 BFGS: 28 13:15:47 -426.979983 6.444495 BFGS: 29 13:15:47 -427.705269 6.230160 BFGS: 30 13:15:48 -428.417208 6.017832 BFGS: 31 13:15:48 -429.117112 5.819651 BFGS: 32 13:15:48 -429.806029 6.006723 BFGS: 33 13:15:49 -430.484804 6.187070 BFGS: 34 13:15:49 -431.154126 6.361117 BFGS: 35 13:15:49 -431.814555 6.529220 BFGS: 36 13:15:50 -432.466556 6.691681 BFGS: 37 13:15:50 -433.110507 6.848756 BFGS: 38 13:15:50 -433.746725 7.000660 BFGS: 39 13:15:51 -434.375469 7.147578 BFGS: 40 13:15:51 -434.996952 7.289662 BFGS: 41 13:15:51 -435.611351 7.427045 BFGS: 42 13:15:52 -436.218809 7.559832 BFGS: 43 13:15:52 -436.819440 7.688114 BFGS: 44 13:15:53 -437.413336 7.811962 BFGS: 45 13:15:53 -438.000566 7.931434 BFGS: 46 13:15:53 -438.581183 8.046571 BFGS: 47 13:15:53 -439.155221 8.157404 BFGS: 48 13:15:54 -439.722701 8.263952 BFGS: 49 13:15:54 -440.283630 8.366224 BFGS: 50 13:15:54 -440.838003 8.464219 BFGS: 51 13:15:54 -441.385804 8.557925 BFGS: 52 13:15:55 -441.927007 8.647324 BFGS: 53 13:15:55 -442.461576 8.732388 BFGS: 54 13:15:55 -442.989466 8.813084 BFGS: 55 13:15:56 -443.510623 8.889369 BFGS: 56 13:15:56 -444.025096 8.961195 BFGS: 57 13:15:56 -444.532746 9.028509 BFGS: 58 13:15:57 -445.033451 9.091246 BFGS: 59 13:15:57 -445.527128 9.149337 BFGS: 60 13:15:57 -446.013777 9.200904 BFGS: 61 13:15:57 -446.493479 9.249479 BFGS: 62 13:15:57 -446.965848 9.293166 BFGS: 63 13:15:58 -447.430770 9.331872 BFGS: 64 13:15:58 -447.888495 9.363714 BFGS: 65 13:15:59 -448.338613 9.392261 BFGS: 66 13:15:59 -448.780890 9.415506 BFGS: 67 13:15:59 -449.215186 9.433331 BFGS: 68 13:16:00 -449.641350 9.445616 BFGS: 69 13:16:00 -450.059226 9.452231 BFGS: 70 13:16:00 -450.468874 9.469043 BFGS: 71 13:16:01 -450.870292 9.463960 BFGS: 72 13:16:01 -451.262916 9.452786 BFGS: 73 13:16:01 -451.647348 9.462439 BFGS: 74 13:16:02 -452.023275 9.438858 BFGS: 75 13:16:02 -452.390390 9.437027 BFGS: 76 13:16:02 -452.748607 9.400326 BFGS: 77 13:16:03 -453.097043 9.356695 BFGS: 78 13:16:03 -453.435478 9.305944 BFGS: 79 13:16:04 -453.763686 9.247874 BFGS: 80 13:16:05 -454.081432 9.182281 BFGS: 81 13:16:05 -454.388477 9.108950 BFGS: 82 13:16:05 -454.684577 9.027658 BFGS: 83 13:16:06 -454.969482 8.938174 BFGS: 84 13:16:06 -455.242936 8.840256 BFGS: 85 13:16:07 -455.504682 8.733653 BFGS: 86 13:16:07 -455.754460 8.618103 BFGS: 87 13:16:07 -455.992008 8.493333 BFGS: 88 13:16:08 -456.217068 8.359058 BFGS: 89 13:16:08 -456.429384 8.214981 BFGS: 90 13:16:08 -456.628707 8.060789 BFGS: 91 13:16:09 -456.814803 7.896156 BFGS: 92 13:16:09 -456.987455 7.720739 BFGS: 93 13:16:10 -457.146475 7.534172 BFGS: 94 13:16:10 -457.291715 7.336071 BFGS: 95 13:16:10 -457.423088 7.126021 BFGS: 96 13:16:11 -457.540801 6.909009 BFGS: 97 13:16:11 -457.644792 6.673767 BFGS: 98 13:16:11 -457.735372 6.425086 BFGS: 99 13:16:12 -457.813190 6.162324 BFGS: 100 13:16:12 -457.879424 5.884702 BFGS: 101 13:16:12 -457.936150 5.591216 BFGS: 102 13:16:13 -457.987005 5.628294 BFGS: 103 13:16:13 -458.038107 5.708821 BFGS: 104 13:16:13 -458.098499 5.771820 BFGS: 105 13:16:13 -458.178896 5.810869 BFGS: 106 13:16:14 -458.289782 5.819354 BFGS: 107 13:16:14 -458.440774 5.790352 BFGS: 108 13:16:14 -458.641174 5.715622 BFGS: 109 13:16:15 -458.901021 5.583888 BFGS: 110 13:16:15 -459.232403 5.377933 BFGS: 111 13:16:15 -459.651193 5.068746 BFGS: 112 13:16:16 -460.147145 4.635778 BFGS: 113 13:16:16 -460.564781 4.203878 BFGS: 114 13:16:16 -460.927042 3.772706 BFGS: 115 13:16:17 -461.245686 3.340276 BFGS: 116 13:16:17 -461.526711 2.905269 BFGS: 117 13:16:17 -461.773294 2.466801 BFGS: 118 13:16:18 -461.987349 2.502454 BFGS: 119 13:16:18 -462.170306 2.521005 BFGS: 120 13:16:19 -462.322842 2.479257 BFGS: 121 13:16:19 -462.446143 2.358164 BFGS: 122 13:16:20 -462.542063 2.120068 BFGS: 123 13:16:21 -462.614695 1.662992 BFGS: 124 13:16:21 -462.658474 1.200795 BFGS: 125 13:16:22 -462.714918 0.441816 BFGS: 126 13:16:22 -462.742725 0.380493 BFGS: 127 13:16:22 -462.751050 0.245599 BFGS: 128 13:16:22 -462.753025 0.121592 BFGS: 129 13:16:22 -462.753833 0.037720 BFGS: 130 13:16:22 -462.753973 0.008343 BFGS: 131 13:16:22 -462.753982 0.001343 BFGS: 132 13:16:23 -462.753982 0.000108 BFGS: 133 13:16:23 -462.753982 0.000004 BFGS: 134 13:16:23 -462.753982 0.000000 BFGS: 135 13:16:24 -462.753982 0.000000 BFGS: 136 13:16:24 -462.753982 0.000000 Minimization converged after 136 steps. Maximum force component: 7.66906269472254e-10 eV/Angstrom Maximum stress component: 8.01984426035561e-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 3.59421026e-30 7.50000000e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-02] [3.33333333e-01 6.66666667e-01 4.16666667e-01] [3.29682172e-01 1.49758761e-31 2.50000000e-01] [1.00000000e+00 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 2.39614017e-30 7.50000000e-01] [1.00000000e+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 8.24401010e-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([[6.082436223549046, -2.291472813149366e-17, -3.600923226272926e-15], [-3.0412181117745227, 5.267544286492163, -7.241062354495883e-15], [-8.42918331657834e-15, -2.3064916347943795e-14, 11.74898214536801]]) forces = [[ 2.77229111e-29 -1.10809593e-29 -1.85366254e-29] [ 3.39003344e-44 -1.47746125e-29 -4.94310010e-29] [ 2.66566453e-29 -1.29277859e-29 -1.75068129e-29] [ 8.53012648e-30 1.47746125e-29 -8.23850017e-30] [-2.20790843e-44 1.47746125e-29 3.29540007e-29] [ 1.49277213e-29 9.23413279e-30 -6.21910218e-30] [-7.66906269e-10 2.88182485e-27 4.54020161e-25] [ 3.83453135e-10 -6.64160312e-10 9.12996202e-25] [ 3.83453135e-10 6.64160312e-10 -1.36701688e-24] [-7.66906269e-10 2.87813120e-27 4.54017587e-25] [ 3.83453135e-10 -6.64160312e-10 9.12987964e-25] [ 3.83453135e-10 6.64160312e-10 -1.36702203e-24] [-7.66906269e-10 2.88921215e-27 4.54032004e-25] [ 3.83453135e-10 -6.64160312e-10 9.12987964e-25] [ 3.83453135e-10 6.64160312e-10 -1.36701585e-24] [ 7.66906269e-10 -2.88551850e-27 -4.54028400e-25] [-3.83453135e-10 6.64160312e-10 -9.12994143e-25] [-3.83453135e-10 -6.64160312e-10 1.36700967e-24] [ 7.66906269e-10 -2.88182485e-27 -4.54019646e-25] [-3.83453135e-10 6.64160312e-10 -9.12988994e-25] [-3.83453135e-10 -6.64160312e-10 1.36701585e-24] [ 7.66906269e-10 -2.88921215e-27 -4.54019646e-25] [-3.83453135e-10 6.64160312e-10 -9.12992083e-25] [-3.83453135e-10 -6.64160312e-10 1.36700915e-24] [-7.99699358e-30 8.31071951e-30 -7.41465015e-29] [-1.49277213e-29 7.38730623e-30 6.59080014e-29] [ 1.33283226e-29 -8.31071951e-30 1.44173753e-28] [ 1.06626581e-29 -3.69365311e-30 -1.31816003e-28] [-4.26506324e-30 7.38730623e-30 -7.41465015e-29] [-1.27951897e-29 7.38730623e-30 6.59080014e-29]] stress = [4.20356582e-11 4.20356582e-11 8.01984426e-11 1.56372299e-24 5.43054270e-25 8.50919854e-27] energy per atom = -15.425132745384063 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0