element(s): ['O', 'Ta'] AFLOW prototype label: A5B2_mC14_5_a2c_c Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.1267', '0.85049048', '1.0000163', '122.7679', '0.22271538', '0.28522316', '0.43770237', '0.45889953', '0.77817394', '0.79213236', '0.85336066', '0.6019716', '0.46330757', '0.79370775'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Ta'] representative atom coordinates = [[0. 0.22271538 0. ] [0.78522316 0.93770237 0.45889953] [0.27817394 0.29213236 0.85336066] [0.6019716 0.46330757 0.79370775]] spacegroup = 5 cell = [[6.1267, 0, 0], [0, 5.2107, 0], [-3.3160520602458, 0, 5.1518420951869]] ========================================= Step Time Energy fmax BFGS: 0 16:49:25 22.326407 243.002304 BFGS: 1 16:49:25 -71.568704 132.378392 BFGS: 2 16:49:25 -109.895729 129.793614 BFGS: 3 16:49:26 -125.493264 130.504032 BFGS: 4 16:49:26 -147.313634 109.198818 BFGS: 5 16:49:26 -171.323621 92.369873 BFGS: 6 16:49:27 -187.940325 78.875061 BFGS: 7 16:49:27 -201.691865 68.512301 BFGS: 8 16:49:28 -214.088023 59.169274 BFGS: 9 16:49:28 -225.075067 51.652326 BFGS: 10 16:49:28 -234.766287 45.977767 BFGS: 11 16:49:29 -243.686922 41.324628 BFGS: 12 16:49:29 -250.926146 38.003510 BFGS: 13 16:49:29 -256.917752 35.396417 BFGS: 14 16:49:30 -261.971116 33.171465 BFGS: 15 16:49:30 -266.246881 31.114489 BFGS: 16 16:49:31 -269.878737 29.151616 BFGS: 17 16:49:31 -272.994557 27.270817 BFGS: 18 16:49:31 -275.718532 25.522662 BFGS: 19 16:49:32 -278.159875 23.934474 BFGS: 20 16:49:32 -280.413789 22.520631 BFGS: 21 16:49:33 -282.549197 21.276789 BFGS: 22 16:49:33 -284.620595 20.185101 BFGS: 23 16:49:34 -286.668850 19.203802 BFGS: 24 16:49:34 -288.723173 18.292223 BFGS: 25 16:49:34 -290.541636 17.147282 BFGS: 26 16:49:35 -292.070992 15.399165 BFGS: 27 16:49:35 -293.500579 14.999371 BFGS: 28 16:49:36 -294.693720 14.690531 BFGS: 29 16:49:36 -295.829251 14.457095 BFGS: 30 16:49:37 -296.923835 14.248554 BFGS: 31 16:49:37 -298.000464 14.055189 BFGS: 32 16:49:38 -299.075586 13.858771 BFGS: 33 16:49:38 -300.163973 13.653391 BFGS: 34 16:49:39 -301.270138 13.427939 BFGS: 35 16:49:39 -302.382793 13.181438 BFGS: 36 16:49:40 -303.529896 12.896256 BFGS: 37 16:49:41 -304.710703 12.567777 BFGS: 38 16:49:41 -305.923213 12.188913 BFGS: 39 16:49:42 -307.162626 11.756762 BFGS: 40 16:49:42 -308.429874 11.264144 BFGS: 41 16:49:43 -309.730283 11.262899 BFGS: 42 16:49:44 -311.067499 11.739211 BFGS: 43 16:49:44 -312.440574 12.269794 BFGS: 44 16:49:45 -313.851660 12.850186 BFGS: 45 16:49:45 -315.308557 13.494899 BFGS: 46 16:49:46 -316.815309 14.188522 BFGS: 47 16:49:47 -318.311675 14.917168 BFGS: 48 16:49:47 -319.735988 15.627585 BFGS: 49 16:49:48 -321.100333 16.322014 BFGS: 50 16:49:49 -322.420452 16.983281 BFGS: 51 16:49:49 -323.711560 17.623261 BFGS: 52 16:49:50 -324.982661 18.210534 BFGS: 53 16:49:50 -326.252721 18.773384 BFGS: 54 16:49:51 -327.540051 19.255448 BFGS: 55 16:49:51 -328.865550 19.685643 BFGS: 56 16:49:52 -330.208029 19.857090 BFGS: 57 16:49:53 -331.503626 19.807681 BFGS: 58 16:49:53 -332.567479 20.673340 BFGS: 59 16:49:54 -333.506304 21.310127 BFGS: 60 16:49:54 -334.348480 21.473061 BFGS: 61 16:49:55 -335.230035 21.085230 BFGS: 62 16:49:56 -336.131992 20.461228 BFGS: 63 16:49:56 -337.130927 19.481177 BFGS: 64 16:49:57 -338.221037 18.319276 BFGS: 65 16:49:58 -339.435282 17.611360 BFGS: 66 16:49:58 -340.780939 16.495635 BFGS: 67 16:49:59 -342.121902 15.153995 BFGS: 68 16:50:00 -343.401662 13.693511 BFGS: 69 16:50:00 -344.648186 12.193635 BFGS: 70 16:50:01 -345.871774 11.125138 BFGS: 71 16:50:02 -347.066704 10.470529 BFGS: 72 16:50:02 -348.218282 10.004968 BFGS: 73 16:50:03 -349.317925 9.739452 BFGS: 74 16:50:04 -350.365118 9.679278 BFGS: 75 16:50:04 -351.368956 9.807042 BFGS: 76 16:50:05 -352.342791 10.103016 BFGS: 77 16:50:06 -353.302099 10.547330 BFGS: 78 16:50:06 -354.260539 11.109950 BFGS: 79 16:50:07 -355.228697 11.788709 BFGS: 80 16:50:08 -356.214246 12.555365 BFGS: 81 16:50:08 -357.216472 13.401967 BFGS: 82 16:50:09 -358.224427 14.331907 BFGS: 83 16:50:09 -359.231498 15.345476 BFGS: 84 16:50:10 -360.233755 16.403577 BFGS: 85 16:50:11 -361.229186 17.449984 BFGS: 86 16:50:11 -362.217913 18.473261 BFGS: 87 16:50:12 -363.193040 19.421807 BFGS: 88 16:50:12 -364.135382 20.234514 BFGS: 89 16:50:13 -365.008288 20.754235 BFGS: 90 16:50:14 -365.770499 20.838900 BFGS: 91 16:50:14 -366.407753 20.395673 BFGS: 92 16:50:15 -366.940047 19.444103 BFGS: 93 16:50:15 -367.400474 18.161275 BFGS: 94 16:50:16 -367.815317 16.682184 BFGS: 95 16:50:16 -368.197178 15.200335 BFGS: 96 16:50:17 -368.555373 13.944896 BFGS: 97 16:50:17 -368.895201 13.574722 BFGS: 98 16:50:18 -369.222851 13.201077 BFGS: 99 16:50:18 -369.542089 13.098522 BFGS: 100 16:50:19 -369.855951 13.018656 BFGS: 101 16:50:19 -370.166971 12.896427 BFGS: 102 16:50:20 -370.477102 12.747822 BFGS: 103 16:50:20 -370.785791 12.570608 BFGS: 104 16:50:21 -371.092260 12.377307 BFGS: 105 16:50:21 -371.395479 12.169696 BFGS: 106 16:50:22 -371.693255 11.944427 BFGS: 107 16:50:22 -371.985801 11.703091 BFGS: 108 16:50:23 -372.270245 11.452109 BFGS: 109 16:50:23 -372.546428 11.190633 BFGS: 110 16:50:24 -372.824244 10.910561 BFGS: 111 16:50:24 -373.109621 10.753563 BFGS: 112 16:50:25 -373.408574 10.875187 BFGS: 113 16:50:25 -373.724618 11.114851 BFGS: 114 16:50:26 -374.056555 12.511584 BFGS: 115 16:50:26 -374.401772 13.928655 BFGS: 116 16:50:27 -374.754216 15.292255 BFGS: 117 16:50:27 -375.108253 16.552760 BFGS: 118 16:50:28 -375.459894 17.671225 BFGS: 119 16:50:28 -375.805069 18.624196 BFGS: 120 16:50:29 -376.141085 19.419153 BFGS: 121 16:50:29 -376.467222 20.052769 BFGS: 122 16:50:30 -376.785315 20.556954 BFGS: 123 16:50:30 -377.096584 20.931546 BFGS: 124 16:50:31 -377.403165 21.204047 BFGS: 125 16:50:31 -377.705656 21.395822 BFGS: 126 16:50:32 -378.005030 21.535862 BFGS: 127 16:50:32 -378.301472 21.643011 BFGS: 128 16:50:33 -378.594664 21.723090 BFGS: 129 16:50:33 -378.883960 21.802909 BFGS: 130 16:50:34 -379.169839 21.858897 BFGS: 131 16:50:34 -379.452730 21.937891 BFGS: 132 16:50:35 -379.733255 21.969198 BFGS: 133 16:50:35 -380.013020 22.027151 BFGS: 134 16:50:36 -380.292511 22.030520 BFGS: 135 16:50:36 -380.573781 22.079809 BFGS: 136 16:50:37 -380.858499 22.033333 BFGS: 137 16:50:37 -381.149224 22.090367 BFGS: 138 16:50:37 -381.446956 21.989986 BFGS: 139 16:50:38 -381.755929 22.080857 BFGS: 140 16:50:38 -382.075505 21.896214 BFGS: 141 16:50:39 -382.410364 22.047845 BFGS: 142 16:50:39 -382.757414 21.771515 BFGS: 143 16:50:40 -383.122577 21.946328 BFGS: 144 16:50:40 -383.501182 21.606446 BFGS: 145 16:50:41 -383.901441 21.721906 BFGS: 146 16:50:41 -384.319309 21.369363 BFGS: 147 16:50:42 -384.761860 21.338483 BFGS: 148 16:50:42 -385.226158 20.980886 BFGS: 149 16:50:43 -385.717944 20.833653 BFGS: 150 16:50:43 -386.234877 20.479347 BFGS: 151 16:50:44 -386.779715 20.285523 BFGS: 152 16:50:44 -387.351494 19.945338 BFGS: 153 16:50:45 -387.948936 19.794741 BFGS: 154 16:50:45 -388.569222 19.570828 BFGS: 155 16:50:45 -389.206192 19.592425 BFGS: 156 16:50:46 -389.854772 19.587435 BFGS: 157 16:50:46 -390.503813 19.881064 BFGS: 158 16:50:47 -391.154490 20.100443 BFGS: 159 16:50:47 -391.808989 20.561026 BFGS: 160 16:50:48 -392.474322 20.856069 BFGS: 161 16:50:49 -393.152471 21.273525 BFGS: 162 16:50:49 -393.853579 21.478311 BFGS: 163 16:50:50 -394.567382 21.700661 BFGS: 164 16:50:50 -395.288294 21.686200 BFGS: 165 16:50:51 -395.991759 21.614341 BFGS: 166 16:50:51 -396.688051 21.296747 BFGS: 167 16:50:52 -397.348390 20.929267 BFGS: 168 16:50:52 -397.989583 20.333481 BFGS: 169 16:50:53 -398.584854 19.737579 BFGS: 170 16:50:53 -399.155685 18.990136 BFGS: 171 16:50:54 -399.684317 18.299130 BFGS: 172 16:50:54 -400.193739 17.554185 BFGS: 173 16:50:55 -400.671662 16.918519 BFGS: 174 16:50:56 -401.142109 16.282891 BFGS: 175 16:50:56 -401.596182 15.755697 BFGS: 176 16:50:57 -402.053382 15.219587 BFGS: 177 16:50:57 -402.499241 15.230670 BFGS: 178 16:50:58 -402.970630 15.405360 BFGS: 179 16:50:58 -403.432871 14.992632 BFGS: 180 16:50:59 -404.053132 15.721256 BFGS: 181 16:50:59 -404.531434 12.420959 BFGS: 182 16:51:00 -405.263550 10.946337 BFGS: 183 16:51:01 -405.947990 9.012035 BFGS: 184 16:51:01 -406.379882 9.453583 BFGS: 185 16:51:02 -406.795011 8.806222 BFGS: 186 16:51:02 -407.236238 7.442292 BFGS: 187 16:51:03 -407.532542 5.928185 BFGS: 188 16:51:04 -407.815094 5.258836 BFGS: 189 16:51:04 -408.027759 5.114168 BFGS: 190 16:51:05 -408.164893 4.277470 BFGS: 191 16:51:05 -408.286107 4.135131 BFGS: 192 16:51:06 -408.395427 3.943963 BFGS: 193 16:51:07 -408.524692 3.311033 BFGS: 194 16:51:07 -408.641010 2.924140 BFGS: 195 16:51:08 -408.744471 3.034113 BFGS: 196 16:51:08 -408.853241 3.416377 BFGS: 197 16:51:09 -408.967718 3.802774 BFGS: 198 16:51:10 -409.072298 5.141297 BFGS: 199 16:51:10 -409.154735 5.982973 BFGS: 200 16:51:11 -409.221257 5.685285 BFGS: 201 16:51:11 -409.301740 5.167425 BFGS: 202 16:51:12 -409.383712 4.746105 BFGS: 203 16:51:13 -409.469546 4.649296 BFGS: 204 16:51:13 -409.554004 4.487100 BFGS: 205 16:51:14 -409.637359 4.202197 BFGS: 206 16:51:14 -409.714684 3.765256 BFGS: 207 16:51:15 -409.781638 3.047586 BFGS: 208 16:51:15 -409.821907 2.426978 BFGS: 209 16:51:16 -409.859672 2.490238 BFGS: 210 16:51:16 -409.940158 2.800661 BFGS: 211 16:51:17 -409.998686 3.322749 BFGS: 212 16:51:17 -410.057032 3.406916 BFGS: 213 16:51:18 -410.112564 3.256364 BFGS: 214 16:51:18 -410.152873 2.401564 BFGS: 215 16:51:19 -410.165581 1.589750 BFGS: 216 16:51:19 -410.169510 0.910181 BFGS: 217 16:51:20 -410.171157 0.667376 BFGS: 218 16:51:21 -410.171375 0.591935 BFGS: 219 16:51:21 -410.171492 0.644566 BFGS: 220 16:51:22 -410.172180 0.758127 BFGS: 221 16:51:22 -410.173972 0.941426 BFGS: 222 16:51:23 -410.177274 1.099322 BFGS: 223 16:51:23 -410.184167 1.167224 BFGS: 224 16:51:24 -410.193094 0.918632 BFGS: 225 16:51:25 -410.199181 0.399666 BFGS: 226 16:51:25 -410.200670 0.083603 BFGS: 227 16:51:26 -410.200799 0.004467 BFGS: 228 16:51:26 -410.200802 0.001212 BFGS: 229 16:51:27 -410.200802 0.000302 BFGS: 230 16:51:27 -410.200802 0.000054 BFGS: 231 16:51:28 -410.200802 0.000007 BFGS: 232 16:51:28 -410.200802 0.000002 BFGS: 233 16:51:29 -410.200802 0.000000 BFGS: 234 16:51:30 -410.200802 0.000000 BFGS: 235 16:51:30 -410.200802 0.000000 BFGS: 236 16:51:31 -410.200802 0.000000 Minimization converged after 236 steps. Maximum force component: 8.175297327479717e-09 eV/Angstrom Maximum stress component: 5.063647724195368e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[0. 0.49083694 0. ] [0.5 0.99083694 0. ] [0.65490576 0.72978907 0.50002116] [0.34509424 0.72978907 0.49997884] [0.15490576 0.22978907 0.50002116] [0.84509424 0.22978907 0.49997884] [0.02233384 0.43117842 0.6059787 ] [0.97766616 0.43117842 0.3940213 ] [0.52233384 0.93117842 0.6059787 ] [0.47766616 0.93117842 0.3940213 ] [0.5546289 0.39811402 0.75850833] [0.4453711 0.39811402 0.24149167] [0.0546289 0.89811402 0.75850833] [0.9453711 0.89811402 0.24149167]] cellpar = Cell([[4.042305658271548, 9.976697015824866e-18, 1.483257371235241], [-2.3341384222921245e-17, 4.514621195005776, 3.356163131450027e-17], [-2.977885301682841, 2.860829318277717e-17, 5.476080847720343]]) forces = [[ 3.26312601e-27 -6.31144138e-10 -4.69191677e-27] [ 3.26312601e-27 -6.31144138e-10 -4.69191677e-27] [ 4.56904371e-09 8.17529733e-09 -1.77130541e-09] [-4.56904371e-09 8.17529733e-09 1.77130541e-09] [ 4.56904371e-09 8.17529733e-09 -1.77130541e-09] [-4.56904371e-09 8.17529733e-09 1.77130541e-09] [ 6.48573004e-11 -2.69960614e-09 -9.21644348e-10] [-6.48573004e-11 -2.69960614e-09 9.21644348e-10] [ 6.48573004e-11 -2.69960614e-09 -9.21644348e-10] [-6.48573004e-11 -2.69960614e-09 9.21644348e-10] [-4.63593724e-09 -5.16011946e-09 -2.32113423e-09] [ 4.63593724e-09 -5.16011946e-09 2.32113423e-09] [-4.63593724e-09 -5.16011946e-09 -2.32113423e-09] [ 4.63593724e-09 -5.16011946e-09 2.32113423e-09]] stress = [-3.26744668e-10 -5.06364772e-10 -5.22300245e-11 1.87811077e-27 2.32260609e-10 6.21938501e-28] energy per atom = -29.300057255584488 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0