element(s): ['Ag', 'O', 'Ta'] AFLOW prototype label: AB3C_hR10_161_a_b_a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.5975303', '2.4837861', '0.75047619', '0.99885094', '0.74979817', '0.30434611', '0.19432858'] 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. 0.75047619] [0.66697388 0.77847818 0.08282429] [0. 0. 0.99885094]] spacegroup = 161 cell = [[5.5975, 0, 0], [-2.79875, 4.8475771976834, 0], [0, 0, 13.9031]] ========================================= Step Time Energy fmax BFGS: 0 13:15:33 -53.614477 74.123845 BFGS: 1 13:15:34 -80.653205 69.201349 BFGS: 2 13:15:34 -108.309103 64.169831 BFGS: 3 13:15:34 -151.481244 56.685631 BFGS: 4 13:15:34 -192.823309 49.545152 BFGS: 5 13:15:34 -232.264569 42.742232 BFGS: 6 13:15:35 -269.440693 37.200907 BFGS: 7 13:15:35 -303.783893 34.626767 BFGS: 8 13:15:35 -334.185753 31.239340 BFGS: 9 13:15:36 -359.702324 27.453117 BFGS: 10 13:15:36 -381.804800 23.546497 BFGS: 11 13:15:37 -401.668704 19.632099 BFGS: 12 13:15:38 -419.554479 16.505082 BFGS: 13 13:15:38 -435.545715 14.918701 BFGS: 14 13:15:39 -449.916238 12.934348 BFGS: 15 13:15:39 -461.975955 11.018069 BFGS: 16 13:15:40 -471.080395 10.004983 BFGS: 17 13:15:40 -478.824733 11.495347 BFGS: 18 13:15:41 -485.770800 12.659040 BFGS: 19 13:15:41 -492.092562 13.579690 BFGS: 20 13:15:41 -497.804173 14.238456 BFGS: 21 13:15:42 -502.809636 14.647846 BFGS: 22 13:15:42 -506.918201 14.792956 BFGS: 23 13:15:43 -509.832754 14.631768 BFGS: 24 13:15:43 -511.338106 14.724019 BFGS: 25 13:15:44 -512.873763 15.135209 BFGS: 26 13:15:44 -514.816763 15.572866 BFGS: 27 13:15:44 -516.550873 15.986988 BFGS: 28 13:15:44 -518.094773 16.423920 BFGS: 29 13:15:45 -519.496259 16.784423 BFGS: 30 13:15:45 -520.793308 17.067833 BFGS: 31 13:15:46 -522.018843 17.283667 BFGS: 32 13:15:47 -523.195227 17.464791 BFGS: 33 13:15:47 -524.338426 17.596847 BFGS: 34 13:15:48 -525.462592 17.691650 BFGS: 35 13:15:48 -526.576679 17.753745 BFGS: 36 13:15:48 -527.687021 17.787068 BFGS: 37 13:15:49 -528.797882 17.794927 BFGS: 38 13:15:49 -529.911966 17.780090 BFGS: 39 13:15:50 -531.030822 17.744870 BFGS: 40 13:15:50 -532.155152 17.691199 BFGS: 41 13:15:51 -533.285044 17.620690 BFGS: 42 13:15:51 -534.420139 17.534685 BFGS: 43 13:15:52 -535.559789 17.441228 BFGS: 44 13:15:52 -536.704446 17.344837 BFGS: 45 13:15:52 -537.851801 17.217723 BFGS: 46 13:15:53 -539.001188 17.083420 BFGS: 47 13:15:53 -540.149692 16.932612 BFGS: 48 13:15:54 -541.297234 16.770977 BFGS: 49 13:15:54 -542.443043 16.598231 BFGS: 50 13:15:54 -543.583573 16.413890 BFGS: 51 13:15:55 -544.719666 16.219438 BFGS: 52 13:15:55 -545.851275 16.026733 BFGS: 53 13:15:56 -546.975449 15.810231 BFGS: 54 13:15:56 -548.092596 15.583571 BFGS: 55 13:15:56 -549.202065 15.346057 BFGS: 56 13:15:57 -550.303514 15.097773 BFGS: 57 13:15:57 -551.396770 14.838717 BFGS: 58 13:15:58 -552.481815 14.696896 BFGS: 59 13:15:58 -553.558830 14.561562 BFGS: 60 13:15:58 -554.628341 14.424048 BFGS: 61 13:15:59 -555.690240 14.279004 BFGS: 62 13:15:59 -556.744849 14.115903 BFGS: 63 13:16:00 -557.792670 13.954749 BFGS: 64 13:16:00 -558.834747 13.785756 BFGS: 65 13:16:01 -559.867945 13.599297 BFGS: 66 13:16:01 -560.896282 13.411132 BFGS: 67 13:16:01 -561.919549 13.207331 BFGS: 68 13:16:02 -562.938313 12.988090 BFGS: 69 13:16:02 -563.954302 12.756093 BFGS: 70 13:16:02 -564.969121 12.510788 BFGS: 71 13:16:03 -565.984849 12.326800 BFGS: 72 13:16:03 -567.004008 12.658802 BFGS: 73 13:16:04 -568.029728 12.989318 BFGS: 74 13:16:04 -569.065281 13.309845 BFGS: 75 13:16:05 -570.115350 13.623170 BFGS: 76 13:16:06 -571.185029 13.918343 BFGS: 77 13:16:06 -572.279604 14.211098 BFGS: 78 13:16:07 -573.405946 14.492842 BFGS: 79 13:16:07 -574.571137 14.761244 BFGS: 80 13:16:07 -575.782998 15.017943 BFGS: 81 13:16:07 -577.049852 15.259183 BFGS: 82 13:16:07 -578.378238 15.492297 BFGS: 83 13:16:07 -579.777013 15.717870 BFGS: 84 13:16:07 -581.254709 15.932094 BFGS: 85 13:16:07 -582.817012 16.135204 BFGS: 86 13:16:08 -584.470280 16.339777 BFGS: 87 13:16:08 -586.218328 16.541242 BFGS: 88 13:16:08 -588.063295 16.738515 BFGS: 89 13:16:08 -590.003981 16.934366 BFGS: 90 13:16:09 -592.038920 17.124852 BFGS: 91 13:16:09 -594.165318 17.312091 BFGS: 92 13:16:09 -596.375248 17.489894 BFGS: 93 13:16:10 -598.663038 17.661556 BFGS: 94 13:16:10 -601.020968 18.027378 BFGS: 95 13:16:11 -603.441792 18.654949 BFGS: 96 13:16:11 -605.917994 19.266045 BFGS: 97 13:16:11 -608.442791 19.910128 BFGS: 98 13:16:12 -611.006450 20.516954 BFGS: 99 13:16:13 -613.603172 21.160543 BFGS: 100 13:16:13 -616.223378 21.745219 BFGS: 101 13:16:14 -618.863394 22.373234 BFGS: 102 13:16:15 -621.511225 22.919841 BFGS: 103 13:16:16 -624.161736 23.515123 BFGS: 104 13:16:16 -626.799785 24.003802 BFGS: 105 13:16:17 -629.421652 24.547261 BFGS: 106 13:16:18 -632.012357 24.979150 BFGS: 107 13:16:18 -634.569540 25.465200 BFGS: 108 13:16:19 -637.078356 25.822060 BFGS: 109 13:16:20 -639.539554 26.244491 BFGS: 110 13:16:21 -641.940944 26.529507 BFGS: 111 13:16:21 -644.287069 26.891895 BFGS: 112 13:16:22 -646.569527 27.114962 BFGS: 113 13:16:23 -648.797584 27.420948 BFGS: 114 13:16:23 -650.966945 27.600964 BFGS: 115 13:16:24 -653.088241 27.868847 BFGS: 116 13:16:24 -655.161472 28.024934 BFGS: 117 13:16:24 -657.199145 28.264088 BFGS: 118 13:16:25 -659.203625 28.413934 BFGS: 119 13:16:25 -661.184522 28.638849 BFGS: 120 13:16:26 -663.147469 28.792678 BFGS: 121 13:16:26 -665.102090 29.013589 BFGS: 122 13:16:27 -667.051588 29.176723 BFGS: 123 13:16:27 -669.005958 29.406099 BFGS: 124 13:16:28 -670.964280 29.572609 BFGS: 125 13:16:29 -672.934603 29.795438 BFGS: 126 13:16:29 -674.918571 29.962701 BFGS: 127 13:16:29 -676.922106 30.169084 BFGS: 128 13:16:30 -678.945178 30.316588 BFGS: 129 13:16:30 -680.994124 30.494408 BFGS: 130 13:16:31 -683.065256 30.596899 BFGS: 131 13:16:31 -685.167422 30.709580 BFGS: 132 13:16:32 -687.301720 30.727373 BFGS: 133 13:16:32 -689.466038 30.728628 BFGS: 134 13:16:32 -691.663978 30.602749 BFGS: 135 13:16:33 -693.904132 30.411915 BFGS: 136 13:16:33 -696.186431 30.037847 BFGS: 137 13:16:34 -698.523924 29.540518 BFGS: 138 13:16:34 -700.916083 28.749457 BFGS: 139 13:16:35 -703.388229 27.699305 BFGS: 140 13:16:35 -705.959318 26.153637 BFGS: 141 13:16:35 -708.694026 25.648438 BFGS: 142 13:16:36 -711.609626 26.393637 BFGS: 143 13:16:36 -714.231532 26.857201 BFGS: 144 13:16:37 -716.810867 26.751552 BFGS: 145 13:16:37 -719.409792 26.260947 BFGS: 146 13:16:37 -722.227534 25.102484 BFGS: 147 13:16:38 -725.105429 23.812321 BFGS: 148 13:16:38 -728.154900 22.004267 BFGS: 149 13:16:39 -731.157491 20.202891 BFGS: 150 13:16:39 -734.127795 18.153995 BFGS: 151 13:16:39 -736.906524 16.148895 BFGS: 152 13:16:40 -739.294725 14.234021 BFGS: 153 13:16:40 -741.346080 12.444231 BFGS: 154 13:16:40 -743.085845 10.733392 BFGS: 155 13:16:41 -744.536425 9.111719 BFGS: 156 13:16:41 -745.715861 7.571316 BFGS: 157 13:16:41 -746.640229 6.101499 BFGS: 158 13:16:42 -747.324352 4.699524 BFGS: 159 13:16:42 -747.784667 3.395940 BFGS: 160 13:16:42 -748.041190 2.121901 BFGS: 161 13:16:43 -748.116946 2.579739 BFGS: 162 13:16:44 -748.129928 2.674141 BFGS: 163 13:16:44 -748.208016 2.856628 BFGS: 164 13:16:45 -748.270538 2.518631 BFGS: 165 13:16:45 -748.342380 1.622938 BFGS: 166 13:16:46 -748.366810 1.955639 BFGS: 167 13:16:47 -748.395615 2.217114 BFGS: 168 13:16:47 -748.449873 2.403163 BFGS: 169 13:16:48 -748.530286 2.341646 BFGS: 170 13:16:48 -748.600626 2.095896 BFGS: 171 13:16:49 -748.664813 1.766898 BFGS: 172 13:16:50 -748.718583 1.380980 BFGS: 173 13:16:51 -748.760557 1.091260 BFGS: 174 13:16:52 -748.787367 0.750188 BFGS: 175 13:16:52 -748.797758 0.331269 BFGS: 176 13:16:53 -748.799197 0.205212 BFGS: 177 13:16:54 -748.800875 0.038256 BFGS: 178 13:16:54 -748.801003 0.013269 BFGS: 179 13:16:55 -748.801011 0.001755 BFGS: 180 13:16:56 -748.801011 0.000323 BFGS: 181 13:16:57 -748.801011 0.000078 BFGS: 182 13:16:57 -748.801011 0.000026 BFGS: 183 13:16:57 -748.801011 0.000005 BFGS: 184 13:16:58 -748.801011 0.000001 BFGS: 185 13:16:58 -748.801011 0.000000 BFGS: 186 13:16:58 -748.801011 0.000000 BFGS: 187 13:16:58 -748.801011 0.000000 BFGS: 188 13:16:59 -748.801011 0.000000 Minimization converged after 188 steps. Maximum force component: 9.103938769123851e-09 eV/Angstrom Maximum stress component: 6.005763485141818e-10 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 = [[2.28590133e-17 4.57180266e-17 7.34450251e-01] [6.86642879e-17 1.37328576e-16 2.34450251e-01] [6.66666667e-01 3.33333333e-01 6.77835847e-02] [6.66666667e-01 3.33333333e-01 5.67783585e-01] [3.33333333e-01 6.66666667e-01 4.01116918e-01] [3.33333333e-01 6.66666667e-01 9.01116918e-01] [9.06842392e-01 8.13684785e-01 1.04005648e-01] [1.86315215e-01 9.31576077e-02 1.04005648e-01] [9.06842392e-01 9.31576077e-02 1.04005648e-01] [1.86315215e-01 9.31576077e-02 6.04005648e-01] [9.06842392e-01 8.13684785e-01 6.04005648e-01] [9.06842392e-01 9.31576077e-02 6.04005648e-01] [5.73509059e-01 1.47018118e-01 4.37338982e-01] [8.52981882e-01 4.26490941e-01 4.37338982e-01] [5.73509059e-01 4.26490941e-01 4.37338982e-01] [8.52981882e-01 4.26490941e-01 9.37338982e-01] [5.73509059e-01 1.47018118e-01 9.37338982e-01] [5.73509059e-01 4.26490941e-01 9.37338982e-01] [2.40175726e-01 4.80351451e-01 7.70672315e-01] [5.19648549e-01 7.59824274e-01 7.70672315e-01] [2.40175726e-01 7.59824274e-01 7.70672315e-01] [5.19648549e-01 7.59824274e-01 2.70672315e-01] [2.40175726e-01 4.80351451e-01 2.70672315e-01] [2.40175726e-01 7.59824274e-01 2.70672315e-01] [1.05266018e-19 2.10532036e-19 9.51332794e-01] [1.23787524e-17 1.83431631e-16 4.51332794e-01] [6.66666667e-01 3.33333333e-01 2.84666127e-01] [6.66666667e-01 3.33333333e-01 7.84666127e-01] [3.33333333e-01 6.66666667e-01 6.17999461e-01] [3.33333333e-01 6.66666667e-01 1.17999461e-01]] cellpar = Cell([[4.720062708714218, 2.8665456493659853e-17, 1.2182174684973973e-17], [-2.360031354357109, 4.0876942132020915, 7.32453486892831e-17], [6.142234967408488e-17, 1.0598728659658615e-15, 14.270288892367914]]) forces = [[-4.49846512e-27 -7.77374519e-26 -1.04666883e-09] [-4.49846512e-27 -7.77374519e-26 -1.04666883e-09] [-4.50508463e-27 -7.77374519e-26 -1.04666883e-09] [-4.51832364e-27 -7.77374519e-26 -1.04666883e-09] [-4.51170413e-27 -7.77374519e-26 -1.04666883e-09] [-4.51170413e-27 -7.77374519e-26 -1.04666883e-09] [-4.54904114e-10 -3.50731581e-09 -2.68575618e-09] [ 3.26487665e-09 1.35969939e-09 -2.68575618e-09] [-2.80997254e-09 2.14761643e-09 -2.68575618e-09] [ 2.80997254e-09 2.14761643e-09 -2.68575618e-09] [ 4.54904114e-10 -3.50731581e-09 -2.68575618e-09] [-3.26487665e-09 1.35969939e-09 -2.68575618e-09] [-4.54904114e-10 -3.50731581e-09 -2.68575618e-09] [ 3.26487665e-09 1.35969939e-09 -2.68575618e-09] [-2.80997254e-09 2.14761643e-09 -2.68575618e-09] [ 2.80997254e-09 2.14761643e-09 -2.68575618e-09] [ 4.54904114e-10 -3.50731581e-09 -2.68575618e-09] [-3.26487665e-09 1.35969939e-09 -2.68575618e-09] [-4.54904114e-10 -3.50731581e-09 -2.68575618e-09] [ 3.26487665e-09 1.35969939e-09 -2.68575618e-09] [-2.80997254e-09 2.14761643e-09 -2.68575618e-09] [ 2.80997254e-09 2.14761643e-09 -2.68575618e-09] [ 4.54904114e-10 -3.50731581e-09 -2.68575618e-09] [-3.26487665e-09 1.35969939e-09 -2.68575618e-09] [ 3.91786636e-26 6.76161341e-25 9.10393877e-09] [ 3.91919026e-26 6.76161341e-25 9.10393877e-09] [ 3.91819734e-26 6.76161341e-25 9.10393877e-09] [ 3.91869380e-26 6.76161341e-25 9.10393877e-09] [ 3.91720441e-26 6.76161341e-25 9.10393877e-09] [ 3.91852831e-26 6.76161341e-25 9.10393877e-09]] stress = [-6.00576349e-10 -6.00576349e-10 2.23314170e-10 5.15510435e-26 5.91604277e-27 -8.45643914e-26] energy per atom = -24.960033714367324 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB3C_hR10_161_a_b_a, while relaxed is AB3C_hR5_160_a_b_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.