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 17:35:17 276.553783 318.3522 BFGS: 1 17:35:17 226.660725 301.0440 BFGS: 2 17:35:17 187.872643 290.6260 BFGS: 3 17:35:17 155.323445 282.7406 BFGS: 4 17:35:17 123.146266 272.9635 BFGS: 5 17:35:17 87.711032 261.6835 BFGS: 6 17:35:17 49.709330 249.1303 BFGS: 7 17:35:17 13.409052 237.9519 BFGS: 8 17:35:17 -20.441490 226.6304 BFGS: 9 17:35:17 -48.467330 217.1470 BFGS: 10 17:35:17 -72.485963 208.8965 BFGS: 11 17:35:17 -95.067821 200.8149 BFGS: 12 17:35:17 -116.037905 193.2687 BFGS: 13 17:35:17 -134.918756 186.5936 BFGS: 14 17:35:17 -152.067513 180.4443 BFGS: 15 17:35:17 -167.910963 174.8479 BFGS: 16 17:35:17 -182.403578 169.8985 BFGS: 17 17:35:17 -195.666480 165.2814 BFGS: 18 17:35:17 -207.867262 161.1441 BFGS: 19 17:35:17 -219.098948 157.5234 BFGS: 20 17:35:17 -230.142878 153.5772 BFGS: 21 17:35:17 -240.367970 150.4582 BFGS: 22 17:35:17 -250.484254 147.0612 BFGS: 23 17:35:17 -259.971444 144.0581 BFGS: 24 17:35:17 -269.456034 140.9146 BFGS: 25 17:35:17 -278.289090 138.1848 BFGS: 26 17:35:17 -287.241794 135.2194 BFGS: 27 17:35:17 -295.667963 132.6061 BFGS: 28 17:35:17 -304.017399 129.8979 BFGS: 29 17:35:17 -312.061268 127.3777 BFGS: 30 17:35:17 -319.937618 124.8558 BFGS: 31 17:35:17 -327.602464 122.4454 BFGS: 32 17:35:17 -335.066953 120.0707 BFGS: 33 17:35:17 -342.361080 117.7692 BFGS: 34 17:35:17 -349.460070 115.5178 BFGS: 35 17:35:17 -356.394978 113.3278 BFGS: 36 17:35:17 -363.148839 111.1903 BFGS: 37 17:35:17 -369.755326 109.0992 BFGS: 38 17:35:17 -376.196061 107.0570 BFGS: 39 17:35:17 -382.492864 105.0606 BFGS: 40 17:35:17 -388.636609 103.1105 BFGS: 41 17:35:17 -394.641401 101.2013 BFGS: 42 17:35:17 -400.504423 99.3546 BFGS: 43 17:35:17 -406.239511 97.6185 BFGS: 44 17:35:17 -411.840071 95.8806 BFGS: 45 17:35:17 -417.315816 94.1753 BFGS: 46 17:35:17 -422.671717 92.4741 BFGS: 47 17:35:17 -427.901648 90.8049 BFGS: 48 17:35:17 -433.020098 89.1376 BFGS: 49 17:35:17 -438.016578 87.4945 BFGS: 50 17:35:17 -442.910914 85.8601 BFGS: 51 17:35:17 -447.686908 84.2639 BFGS: 52 17:35:17 -452.356165 82.6681 BFGS: 53 17:35:17 -456.917394 81.1171 BFGS: 54 17:35:17 -461.376465 79.6463 BFGS: 55 17:35:17 -465.729641 78.1996 BFGS: 56 17:35:17 -469.983760 76.7831 BFGS: 57 17:35:17 -474.136340 75.3925 BFGS: 58 17:35:17 -478.190064 74.0232 BFGS: 59 17:35:17 -482.144360 72.6824 BFGS: 60 17:35:18 -486.002598 71.3661 BFGS: 61 17:35:18 -489.763645 70.0742 BFGS: 62 17:35:18 -493.433704 68.8020 BFGS: 63 17:35:18 -497.007364 67.5592 BFGS: 64 17:35:18 -500.489656 66.3361 BFGS: 65 17:35:18 -503.881915 65.1323 BFGS: 66 17:35:18 -507.187578 63.9504 BFGS: 67 17:35:18 -510.405569 62.7873 BFGS: 68 17:35:18 -513.540295 61.6413 BFGS: 69 17:35:18 -516.594348 60.5131 BFGS: 70 17:35:18 -519.567679 59.4038 BFGS: 71 17:35:18 -522.464667 58.3122 BFGS: 72 17:35:18 -525.286186 57.2399 BFGS: 73 17:35:18 -528.035199 56.1813 BFGS: 74 17:35:18 -530.715577 55.1420 BFGS: 75 17:35:18 -533.327168 54.1214 BFGS: 76 17:35:18 -535.878716 53.1211 BFGS: 77 17:35:18 -538.365254 52.1334 BFGS: 78 17:35:18 -540.795575 51.1633 BFGS: 79 17:35:18 -543.166666 50.2135 BFGS: 80 17:35:18 -545.485281 49.2854 BFGS: 81 17:35:18 -547.747821 48.3778 BFGS: 82 17:35:18 -549.963314 47.4901 BFGS: 83 17:35:18 -552.125011 46.6257 BFGS: 84 17:35:18 -554.245361 45.7846 BFGS: 85 17:35:18 -556.316498 44.9618 BFGS: 86 17:35:18 -558.349906 44.1587 BFGS: 87 17:35:18 -560.336963 43.3726 BFGS: 88 17:35:18 -562.294306 42.6101 BFGS: 89 17:35:18 -564.205782 41.8565 BFGS: 90 17:35:18 -566.093942 41.1273 BFGS: 91 17:35:18 -567.937306 40.3903 BFGS: 92 17:35:18 -569.756032 39.6833 BFGS: 93 17:35:18 -571.533089 38.9687 BFGS: 94 17:35:18 -573.281831 38.2776 BFGS: 95 17:35:18 -574.993328 37.5774 BFGS: 96 17:35:18 -576.670931 36.9010 BFGS: 97 17:35:18 -578.314774 36.2197 BFGS: 98 17:35:18 -579.919767 35.5534 BFGS: 99 17:35:18 -581.493723 34.8781 BFGS: 100 17:35:18 -583.024227 34.2149 BFGS: 101 17:35:18 -584.523377 33.5506 BFGS: 102 17:35:18 -585.977984 32.8971 BFGS: 103 17:35:18 -587.401740 32.2400 BFGS: 104 17:35:18 -588.778865 31.5947 BFGS: 105 17:35:18 -590.125924 30.9471 BFGS: 106 17:35:18 -591.424942 30.3107 BFGS: 107 17:35:18 -592.694801 29.6700 BFGS: 108 17:35:18 -593.916419 29.0435 BFGS: 109 17:35:18 -595.109764 28.4126 BFGS: 110 17:35:19 -596.255878 27.7924 BFGS: 111 17:35:19 -597.373507 27.1679 BFGS: 112 17:35:19 -598.446334 26.5568 BFGS: 113 17:35:19 -599.488498 25.9422 BFGS: 114 17:35:19 -600.488009 25.3388 BFGS: 115 17:35:19 -601.458376 24.7354 BFGS: 116 17:35:19 -602.388473 24.1377 BFGS: 117 17:35:19 -603.289168 23.5379 BFGS: 118 17:35:19 -604.150617 22.9476 BFGS: 119 17:35:19 -604.982775 22.3553 BFGS: 120 17:35:19 -605.777926 21.7742 BFGS: 121 17:35:19 -606.543795 21.1911 BFGS: 122 17:35:19 -607.275018 20.6133 BFGS: 123 17:35:19 -607.976236 20.0361 BFGS: 124 17:35:19 -608.644362 19.4649 BFGS: 125 17:35:19 -609.282973 18.8950 BFGS: 126 17:35:19 -609.889916 18.3301 BFGS: 127 17:35:19 -610.468092 17.7687 BFGS: 128 17:35:19 -611.015620 17.2104 BFGS: 129 17:35:19 -611.535159 16.6535 BFGS: 130 17:35:19 -612.025422 16.1007 BFGS: 131 17:35:19 -612.488549 15.5529 BFGS: 132 17:35:19 -612.923506 15.0076 BFGS: 133 17:35:19 -613.332298 14.4629 BFGS: 134 17:35:19 -613.714355 13.9208 BFGS: 135 17:35:19 -614.070966 13.3803 BFGS: 136 17:35:19 -614.402234 12.8428 BFGS: 137 17:35:19 -614.709405 12.3074 BFGS: 138 17:35:19 -614.992811 11.7746 BFGS: 139 17:35:19 -615.253667 11.2438 BFGS: 140 17:35:19 -615.492641 10.7162 BFGS: 141 17:35:19 -615.710948 10.1884 BFGS: 142 17:35:19 -615.909565 9.6588 BFGS: 143 17:35:19 -616.089919 9.1304 BFGS: 144 17:35:19 -616.253168 8.6003 BFGS: 145 17:35:19 -616.401405 8.0685 BFGS: 146 17:35:19 -616.536211 7.5340 BFGS: 147 17:35:19 -616.660754 6.9950 BFGS: 148 17:35:19 -616.777728 6.4515 BFGS: 149 17:35:19 -616.891387 5.8947 BFGS: 150 17:35:19 -617.007402 5.6535 BFGS: 151 17:35:19 -617.133941 5.4491 BFGS: 152 17:35:19 -617.283094 5.1709 BFGS: 153 17:35:19 -617.478666 4.7792 BFGS: 154 17:35:19 -617.773850 4.1066 BFGS: 155 17:35:19 -618.229542 2.9197 BFGS: 156 17:35:19 -618.569490 2.8900 BFGS: 157 17:35:19 -618.780923 2.8624 BFGS: 158 17:35:19 -618.962948 2.9375 BFGS: 159 17:35:19 -619.129863 3.3297 BFGS: 160 17:35:19 -619.286992 3.6868 BFGS: 161 17:35:19 -619.436580 4.0178 BFGS: 162 17:35:19 -619.580512 4.3294 BFGS: 163 17:35:19 -619.719877 4.6232 BFGS: 164 17:35:19 -619.855412 4.9014 BFGS: 165 17:35:19 -619.987850 5.1641 BFGS: 166 17:35:19 -620.117731 5.4087 BFGS: 167 17:35:19 -620.245428 5.6333 BFGS: 168 17:35:19 -620.371437 5.8416 BFGS: 169 17:35:19 -620.496020 6.0309 BFGS: 170 17:35:19 -620.619488 6.1982 BFGS: 171 17:35:19 -620.741982 6.3467 BFGS: 172 17:35:19 -620.863768 6.4725 BFGS: 173 17:35:19 -620.984942 6.5747 BFGS: 174 17:35:19 -621.105818 6.6511 BFGS: 175 17:35:19 -621.226671 6.7012 BFGS: 176 17:35:19 -621.347671 6.7210 BFGS: 177 17:35:19 -621.469405 6.7093 BFGS: 178 17:35:19 -621.592250 6.6622 BFGS: 179 17:35:19 -621.716957 6.5738 BFGS: 180 17:35:19 -621.844268 6.4420 BFGS: 181 17:35:20 -621.975593 6.2542 BFGS: 182 17:35:20 -622.112248 6.0028 BFGS: 183 17:35:20 -622.256216 5.6746 BFGS: 184 17:35:20 -622.410923 5.2460 BFGS: 185 17:35:20 -622.578976 4.6874 BFGS: 186 17:35:20 -622.767492 3.9199 BFGS: 187 17:35:20 -622.984303 2.7646 BFGS: 188 17:35:20 -623.145064 1.6903 BFGS: 189 17:35:20 -623.233637 1.4213 BFGS: 190 17:35:20 -623.294932 1.5424 BFGS: 191 17:35:20 -623.341127 1.5186 BFGS: 192 17:35:20 -623.378681 1.3512 BFGS: 193 17:35:20 -623.407050 1.0074 BFGS: 194 17:35:20 -623.431245 0.6163 BFGS: 195 17:35:20 -623.465560 0.3932 BFGS: 196 17:35:20 -623.477862 0.3865 BFGS: 197 17:35:20 -623.481567 0.3570 BFGS: 198 17:35:20 -623.484001 0.3493 BFGS: 199 17:35:20 -623.486645 0.3265 BFGS: 200 17:35:20 -623.488689 0.3098 BFGS: 201 17:35:20 -623.489758 0.3086 BFGS: 202 17:35:20 -623.490601 0.3084 BFGS: 203 17:35:20 -623.491903 0.3032 BFGS: 204 17:35:20 -623.494369 0.2860 BFGS: 205 17:35:20 -623.498521 0.2931 BFGS: 206 17:35:20 -623.504692 0.3094 BFGS: 207 17:35:20 -623.510614 0.2429 BFGS: 208 17:35:20 -623.514030 0.2849 BFGS: 209 17:35:20 -623.515315 0.2251 BFGS: 210 17:35:20 -623.516173 0.1290 BFGS: 211 17:35:20 -623.516636 0.0962 BFGS: 212 17:35:20 -623.516859 0.0684 BFGS: 213 17:35:20 -623.516956 0.0495 BFGS: 214 17:35:20 -623.516999 0.0348 BFGS: 215 17:35:20 -623.517015 0.0233 BFGS: 216 17:35:20 -623.517019 0.0145 BFGS: 217 17:35:20 -623.516588 0.1354 BFGS: 218 17:35:20 -623.517024 0.0085 BFGS: 219 17:35:20 -623.517024 0.0061 BFGS: 220 17:35:20 -623.517026 0.0022 BFGS: 221 17:35:20 -623.517026 0.0024 BFGS: 222 17:35:20 -623.517027 0.0030 BFGS: 223 17:35:20 -623.517027 0.0023 BFGS: 224 17:35:20 -623.517027 0.0011 BFGS: 225 17:35:20 -623.517027 0.0005 BFGS: 226 17:35:20 -623.517027 0.0003 BFGS: 227 17:35:20 -623.517027 0.0002 BFGS: 228 17:35:20 -623.517027 0.0001 BFGS: 229 17:35:20 -623.517027 0.0001 BFGS: 230 17:35:20 -623.517027 0.0001 BFGS: 231 17:35:20 -623.517027 0.0000 BFGS: 232 17:35:20 -623.517027 0.0000 BFGS: 233 17:35:20 -623.517027 0.0000 BFGS: 234 17:35:20 -623.517027 0.0000 BFGS: 235 17:35:20 -623.517027 0.0000 BFGS: 236 17:35:20 -623.517027 0.0000 BFGS: 237 17:35:20 -623.517027 0.0000 BFGS: 238 17:35:20 -623.517027 0.0000 BFGS: 239 17:35:20 -623.517027 0.0000 BFGS: 240 17:35:20 -623.517027 0.0000 BFGS: 241 17:35:20 -623.517027 0.0000 BFGS: 242 17:35:20 -623.517027 0.0000 BFGS: 243 17:35:20 -623.517027 0.0000 BFGS: 244 17:35:20 -623.517027 0.0000 BFGS: 245 17:35:20 -623.517027 0.0000 BFGS: 246 17:35:20 -623.517027 0.0000 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