element(s): ['Ta'] AFLOW prototype label: A_tP22_81_g5h Parameter names: ['a', 'c/a', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.5159', '0.50856987', '0.69063101', '0.73655264', '0.87106122', '0.20569649', '0.29825194', '0.76393071', '0.28219504', '0.98949735', '0.16070732', '0.2857209', '0.43518453', '0.36701579', '0.25223229', '0.15810497', '0.47370384', '0.20017566'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0.5 0.69063101] [0.73655264 0.87106122 0.20569649] [0.29825194 0.76393071 0.28219504] [0.98949735 0.16070732 0.2857209 ] [0.43518453 0.36701579 0.25223229] [0.15810497 0.47370384 0.20017566]] spacegroup = 81 cell = [[9.5159, 0, 0], [0, 9.5159, 0], [0, 0, 4.8395]] ========================================= Step Time Energy fmax BFGS: 0 10:57:02 276.553783 318.352198 BFGS: 1 10:57:02 226.660725 301.043953 BFGS: 2 10:57:03 187.872643 290.625963 BFGS: 3 10:57:03 155.323445 282.740620 BFGS: 4 10:57:04 123.146266 272.963461 BFGS: 5 10:57:04 87.711032 261.683502 BFGS: 6 10:57:04 49.709330 249.130328 BFGS: 7 10:57:05 13.409052 237.951940 BFGS: 8 10:57:05 -20.441490 226.630350 BFGS: 9 10:57:05 -48.467330 217.146985 BFGS: 10 10:57:06 -72.485963 208.896520 BFGS: 11 10:57:06 -95.067821 200.814881 BFGS: 12 10:57:06 -116.037905 193.268675 BFGS: 13 10:57:07 -134.918756 186.593572 BFGS: 14 10:57:07 -152.067513 180.444303 BFGS: 15 10:57:08 -167.910963 174.847946 BFGS: 16 10:57:08 -182.403578 169.898547 BFGS: 17 10:57:08 -195.666480 165.281404 BFGS: 18 10:57:09 -207.867262 161.144117 BFGS: 19 10:57:09 -219.098948 157.523368 BFGS: 20 10:57:09 -230.142878 153.577203 BFGS: 21 10:57:10 -240.367970 150.458165 BFGS: 22 10:57:10 -250.484254 147.061160 BFGS: 23 10:57:10 -259.971444 144.058075 BFGS: 24 10:57:10 -269.456034 140.914569 BFGS: 25 10:57:11 -278.289090 138.184805 BFGS: 26 10:57:11 -287.241794 135.219442 BFGS: 27 10:57:11 -295.667963 132.606139 BFGS: 28 10:57:12 -304.017399 129.897924 BFGS: 29 10:57:12 -312.061268 127.377734 BFGS: 30 10:57:12 -319.937618 124.855814 BFGS: 31 10:57:13 -327.602464 122.445414 BFGS: 32 10:57:13 -335.066953 120.070670 BFGS: 33 10:57:13 -342.361080 117.769244 BFGS: 34 10:57:14 -349.460070 115.517779 BFGS: 35 10:57:14 -356.394978 113.327799 BFGS: 36 10:57:15 -363.148839 111.190305 BFGS: 37 10:57:15 -369.755326 109.099198 BFGS: 38 10:57:15 -376.196061 107.057040 BFGS: 39 10:57:16 -382.492864 105.060621 BFGS: 40 10:57:16 -388.636609 103.110460 BFGS: 41 10:57:16 -394.641401 101.201278 BFGS: 42 10:57:16 -400.504423 99.354600 BFGS: 43 10:57:17 -406.239511 97.618461 BFGS: 44 10:57:17 -411.840071 95.880586 BFGS: 45 10:57:17 -417.315816 94.175326 BFGS: 46 10:57:18 -422.671717 92.474146 BFGS: 47 10:57:18 -427.901648 90.804896 BFGS: 48 10:57:18 -433.020098 89.137579 BFGS: 49 10:57:19 -438.016578 87.494546 BFGS: 50 10:57:19 -442.910914 85.860125 BFGS: 51 10:57:19 -447.686908 84.263939 BFGS: 52 10:57:19 -452.356165 82.668132 BFGS: 53 10:57:20 -456.917394 81.117091 BFGS: 54 10:57:20 -461.376465 79.646271 BFGS: 55 10:57:20 -465.729641 78.199587 BFGS: 56 10:57:21 -469.983760 76.783053 BFGS: 57 10:57:21 -474.136340 75.392457 BFGS: 58 10:57:21 -478.190064 74.023228 BFGS: 59 10:57:22 -482.144360 72.682400 BFGS: 60 10:57:22 -486.002598 71.366111 BFGS: 61 10:57:22 -489.763645 70.074163 BFGS: 62 10:57:23 -493.433704 68.802035 BFGS: 63 10:57:23 -497.007364 67.559242 BFGS: 64 10:57:23 -500.489656 66.336087 BFGS: 65 10:57:24 -503.881915 65.132298 BFGS: 66 10:57:24 -507.187578 63.950442 BFGS: 67 10:57:24 -510.405569 62.787276 BFGS: 68 10:57:24 -513.540295 61.641265 BFGS: 69 10:57:25 -516.594348 60.513121 BFGS: 70 10:57:25 -519.567679 59.403834 BFGS: 71 10:57:25 -522.464667 58.312247 BFGS: 72 10:57:26 -525.286186 57.239926 BFGS: 73 10:57:26 -528.035199 56.181257 BFGS: 74 10:57:26 -530.715577 55.141965 BFGS: 75 10:57:27 -533.327168 54.121399 BFGS: 76 10:57:27 -535.878716 53.121094 BFGS: 77 10:57:27 -538.365254 52.133366 BFGS: 78 10:57:28 -540.795575 51.163286 BFGS: 79 10:57:28 -543.166666 50.213529 BFGS: 80 10:57:28 -545.485281 49.285357 BFGS: 81 10:57:28 -547.747821 48.377824 BFGS: 82 10:57:29 -549.963314 47.490070 BFGS: 83 10:57:29 -552.125011 46.625725 BFGS: 84 10:57:29 -554.245361 45.784569 BFGS: 85 10:57:30 -556.316498 44.961840 BFGS: 86 10:57:30 -558.349906 44.158748 BFGS: 87 10:57:30 -560.336963 43.372615 BFGS: 88 10:57:31 -562.294306 42.610128 BFGS: 89 10:57:31 -564.205782 41.856547 BFGS: 90 10:57:31 -566.093942 41.127340 BFGS: 91 10:57:32 -567.937306 40.390302 BFGS: 92 10:57:32 -569.756032 39.683324 BFGS: 93 10:57:32 -571.533089 38.968700 BFGS: 94 10:57:32 -573.281831 38.277638 BFGS: 95 10:57:33 -574.993328 37.577431 BFGS: 96 10:57:33 -576.670931 36.901029 BFGS: 97 10:57:33 -578.314774 36.219680 BFGS: 98 10:57:34 -579.919767 35.553361 BFGS: 99 10:57:34 -581.493723 34.878081 BFGS: 100 10:57:34 -583.024227 34.214854 BFGS: 101 10:57:34 -584.523377 33.550615 BFGS: 102 10:57:35 -585.977984 32.897118 BFGS: 103 10:57:35 -587.401740 32.239990 BFGS: 104 10:57:35 -588.778865 31.594733 BFGS: 105 10:57:36 -590.125924 30.947116 BFGS: 106 10:57:36 -591.424942 30.310701 BFGS: 107 10:57:36 -592.694801 29.669988 BFGS: 108 10:57:36 -593.916419 29.043535 BFGS: 109 10:57:37 -595.109764 28.412650 BFGS: 110 10:57:37 -596.255878 27.792401 BFGS: 111 10:57:37 -597.373507 27.167904 BFGS: 112 10:57:38 -598.446334 26.556794 BFGS: 113 10:57:38 -599.488498 25.942239 BFGS: 114 10:57:38 -600.488009 25.338830 BFGS: 115 10:57:39 -601.458376 24.735387 BFGS: 116 10:57:39 -602.388473 24.137726 BFGS: 117 10:57:39 -603.289168 23.537860 BFGS: 118 10:57:40 -604.150617 22.947585 BFGS: 119 10:57:40 -604.982775 22.355255 BFGS: 120 10:57:40 -605.777926 21.774190 BFGS: 121 10:57:40 -606.543795 21.191056 BFGS: 122 10:57:41 -607.275018 20.613259 BFGS: 123 10:57:41 -607.976236 20.036103 BFGS: 124 10:57:41 -608.644362 19.464930 BFGS: 125 10:57:42 -609.282973 18.895042 BFGS: 126 10:57:42 -609.889916 18.330067 BFGS: 127 10:57:42 -610.468092 17.768662 BFGS: 128 10:57:43 -611.015620 17.210413 BFGS: 129 10:57:43 -611.535159 16.653483 BFGS: 130 10:57:43 -612.025422 16.100731 BFGS: 131 10:57:43 -612.488549 15.552853 BFGS: 132 10:57:44 -612.923506 15.007612 BFGS: 133 10:57:44 -613.332298 14.462888 BFGS: 134 10:57:44 -613.714355 13.920807 BFGS: 135 10:57:45 -614.070966 13.380298 BFGS: 136 10:57:45 -614.402234 12.842789 BFGS: 137 10:57:45 -614.709405 12.307359 BFGS: 138 10:57:46 -614.992811 11.774638 BFGS: 139 10:57:46 -615.253667 11.243838 BFGS: 140 10:57:46 -615.492641 10.716234 BFGS: 141 10:57:47 -615.710948 10.188402 BFGS: 142 10:57:47 -615.909565 9.658837 BFGS: 143 10:57:47 -616.089919 9.130442 BFGS: 144 10:57:47 -616.253168 8.600269 BFGS: 145 10:57:48 -616.401405 8.068499 BFGS: 146 10:57:48 -616.536211 7.533964 BFGS: 147 10:57:48 -616.660754 6.994953 BFGS: 148 10:57:48 -616.777728 6.451535 BFGS: 149 10:57:49 -616.891387 5.894672 BFGS: 150 10:57:49 -617.007402 5.653458 BFGS: 151 10:57:49 -617.133941 5.449085 BFGS: 152 10:57:50 -617.283094 5.170883 BFGS: 153 10:57:50 -617.478666 4.779166 BFGS: 154 10:57:50 -617.773850 4.106609 BFGS: 155 10:57:50 -618.229542 2.919679 BFGS: 156 10:57:51 -618.569490 2.890007 BFGS: 157 10:57:51 -618.780923 2.862445 BFGS: 158 10:57:51 -618.962948 2.937517 BFGS: 159 10:57:51 -619.129863 3.329674 BFGS: 160 10:57:52 -619.286992 3.686805 BFGS: 161 10:57:52 -619.436580 4.017792 BFGS: 162 10:57:52 -619.580512 4.329450 BFGS: 163 10:57:53 -619.719877 4.623207 BFGS: 164 10:57:53 -619.855412 4.901354 BFGS: 165 10:57:53 -619.987850 5.164116 BFGS: 166 10:57:53 -620.117731 5.408689 BFGS: 167 10:57:54 -620.245428 5.633300 BFGS: 168 10:57:54 -620.371437 5.841577 BFGS: 169 10:57:54 -620.496020 6.030863 BFGS: 170 10:57:55 -620.619488 6.198193 BFGS: 171 10:57:55 -620.741982 6.346733 BFGS: 172 10:57:55 -620.863768 6.472525 BFGS: 173 10:57:55 -620.984942 6.574715 BFGS: 174 10:57:56 -621.105818 6.651139 BFGS: 175 10:57:56 -621.226671 6.701209 BFGS: 176 10:57:56 -621.347671 6.720965 BFGS: 177 10:57:56 -621.469405 6.709318 BFGS: 178 10:57:57 -621.592250 6.662179 BFGS: 179 10:57:57 -621.716957 6.573783 BFGS: 180 10:57:57 -621.844268 6.442008 BFGS: 181 10:57:58 -621.975593 6.254225 BFGS: 182 10:57:58 -622.112248 6.002848 BFGS: 183 10:57:58 -622.256216 5.674577 BFGS: 184 10:57:58 -622.410923 5.245955 BFGS: 185 10:57:59 -622.578976 4.687359 BFGS: 186 10:57:59 -622.767492 3.919889 BFGS: 187 10:57:59 -622.984303 2.764592 BFGS: 188 10:57:59 -623.145064 1.690317 BFGS: 189 10:58:00 -623.233637 1.421324 BFGS: 190 10:58:00 -623.294932 1.542410 BFGS: 191 10:58:00 -623.341127 1.518612 BFGS: 192 10:58:01 -623.378681 1.351245 BFGS: 193 10:58:01 -623.407050 1.007379 BFGS: 194 10:58:01 -623.431245 0.616274 BFGS: 195 10:58:01 -623.465560 0.393226 BFGS: 196 10:58:02 -623.477862 0.386454 BFGS: 197 10:58:02 -623.481567 0.357028 BFGS: 198 10:58:02 -623.484001 0.349283 BFGS: 199 10:58:03 -623.486645 0.326541 BFGS: 200 10:58:03 -623.488689 0.309816 BFGS: 201 10:58:03 -623.489758 0.308632 BFGS: 202 10:58:04 -623.490601 0.308380 BFGS: 203 10:58:04 -623.491903 0.303151 BFGS: 204 10:58:04 -623.494369 0.285950 BFGS: 205 10:58:04 -623.498521 0.293061 BFGS: 206 10:58:05 -623.504692 0.309449 BFGS: 207 10:58:05 -623.510614 0.242948 BFGS: 208 10:58:05 -623.514030 0.284879 BFGS: 209 10:58:06 -623.515315 0.225071 BFGS: 210 10:58:06 -623.516173 0.128954 BFGS: 211 10:58:06 -623.516636 0.096223 BFGS: 212 10:58:07 -623.516859 0.068426 BFGS: 213 10:58:07 -623.516956 0.049511 BFGS: 214 10:58:07 -623.516999 0.034786 BFGS: 215 10:58:08 -623.517015 0.023334 BFGS: 216 10:58:08 -623.517019 0.014535 BFGS: 217 10:58:08 -623.516588 0.135427 BFGS: 218 10:58:09 -623.517024 0.008536 BFGS: 219 10:58:09 -623.517024 0.006136 BFGS: 220 10:58:09 -623.517026 0.002162 BFGS: 221 10:58:10 -623.517026 0.002387 BFGS: 222 10:58:10 -623.517027 0.002970 BFGS: 223 10:58:10 -623.517027 0.002347 BFGS: 224 10:58:11 -623.517027 0.001062 BFGS: 225 10:58:11 -623.517027 0.000469 BFGS: 226 10:58:11 -623.517027 0.000326 BFGS: 227 10:58:11 -623.517027 0.000161 BFGS: 228 10:58:12 -623.517027 0.000100 BFGS: 229 10:58:12 -623.517027 0.000091 BFGS: 230 10:58:12 -623.517027 0.000067 BFGS: 231 10:58:13 -623.517027 0.000038 BFGS: 232 10:58:13 -623.517027 0.000017 BFGS: 233 10:58:13 -623.517027 0.000005 BFGS: 234 10:58:14 -623.517027 0.000002 BFGS: 235 10:58:14 -623.517027 0.000001 BFGS: 236 10:58:14 -623.517027 0.000000 BFGS: 237 10:58:14 -623.517027 0.000000 BFGS: 238 10:58:15 -623.517027 0.000000 BFGS: 239 10:58:15 -623.517027 0.000000 BFGS: 240 10:58:15 -623.517027 0.000000 BFGS: 241 10:58:15 -623.517027 0.000000 BFGS: 242 10:58:16 -623.517027 0.000000 BFGS: 243 10:58:16 -623.517027 0.000000 BFGS: 244 10:58:16 -623.517027 0.000000 BFGS: 245 10:58:16 -623.517027 0.000000 BFGS: 246 10:58:17 -623.517027 0.000000 Minimization converged after 246 steps. Maximum force component: 5.785988505397882e-09 eV/Angstrom Maximum stress component: 3.622252681824703e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[2.44948639e-33 5.00000000e-01 6.24123289e-01] [5.00000000e-01 0.00000000e+00 3.75876711e-01] [7.70910577e-01 9.46030707e-01 9.86280954e-02] [2.29089423e-01 5.39692931e-02 9.86280954e-02] [9.46030707e-01 2.29089423e-01 9.01371905e-01] [5.39692931e-02 7.70910577e-01 9.01371905e-01] [2.83881126e-01 7.47954707e-01 2.61429383e-01] [7.16118874e-01 2.52045293e-01 2.61429383e-01] [7.47954707e-01 7.16118874e-01 7.38570617e-01] [2.52045293e-01 2.83881126e-01 7.38570617e-01] [2.25409746e-02 2.10286226e-01 3.95776951e-01] [9.77459025e-01 7.89713774e-01 3.95776951e-01] [2.10286226e-01 9.77459025e-01 6.04223049e-01] [7.89713774e-01 2.25409746e-02 6.04223049e-01] [4.14520104e-01 3.33266073e-01 2.97808880e-01] [5.85479896e-01 6.66733927e-01 2.97808880e-01] [3.33266073e-01 5.85479896e-01 7.02191120e-01] [6.66733927e-01 4.14520104e-01 7.02191120e-01] [1.51715579e-01 4.70181565e-01 1.28950775e-01] [8.48284421e-01 5.29818435e-01 1.28950775e-01] [4.70181565e-01 8.48284421e-01 8.71049225e-01] [5.29818435e-01 1.51715579e-01 8.71049225e-01]] cellpar = Cell([[10.064111150980633, -7.247005703279217e-17, -1.702007848645583e-35], [7.247005703279226e-17, 10.064111150980635, -2.349358611771504e-18], [9.007749752357901e-35, -1.3434300276540513e-18, 6.221320843100203]]) forces = [[-1.74544748e-44 2.60318795e-28 -1.20551626e-09] [ 1.74544748e-44 -2.60318795e-28 1.20551626e-09] [-8.03885743e-10 -5.03842248e-10 -4.02208729e-09] [ 8.03885743e-10 5.03842248e-10 -4.02208729e-09] [-5.03842248e-10 8.03885743e-10 4.02208729e-09] [ 5.03842248e-10 -8.03885743e-10 4.02208729e-09] [ 2.34618962e-09 -4.24285183e-10 -2.45046410e-09] [-2.34618962e-09 4.24285183e-10 -2.45046410e-09] [-4.24285183e-10 -2.34618962e-09 2.45046410e-09] [ 4.24285183e-10 2.34618962e-09 2.45046410e-09] [-1.95446362e-11 2.69499518e-09 -3.91871905e-09] [ 1.95446362e-11 -2.69499518e-09 -3.91871905e-09] [ 2.69499518e-09 1.95446362e-11 3.91871905e-09] [-2.69499518e-09 -1.95446362e-11 3.91871905e-09] [ 5.78598851e-09 -1.98138247e-09 -2.02587177e-09] [-5.78598851e-09 1.98138247e-09 -2.02587177e-09] [-1.98138247e-09 -5.78598851e-09 2.02587177e-09] [ 1.98138247e-09 5.78598851e-09 2.02587177e-09] [-3.93534236e-09 2.02831876e-09 -9.14949025e-10] [ 3.93534236e-09 -2.02831876e-09 -9.14949025e-10] [ 2.02831876e-09 3.93534236e-09 9.14949025e-10] [-2.02831876e-09 -3.93534236e-09 9.14949025e-10]] stress = [ 2.71815658e-11 2.71815658e-11 -3.62225268e-11 -4.44006747e-31 -5.93970914e-46 2.84558736e-44] energy per atom = -28.34168304127337 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0