element(s): ['O', 'Ta'] AFLOW prototype label: A5B2_mC28_15_e2f_f 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: ['13.0112', '0.37931936', '0.99857046', '155.0139', '0.64522523', '0.87041472', '0.20289334', '0.0094863564', '0.32941173', '0.81552389', '0.37437619', '0.38804217', '0.0020554005', '0.27900808'] 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. 0.64522523 0.25 ] [0.87041472 0.20289334 0.00948636] [0.32941173 0.81552389 0.37437619] [0.88804217 0.5020554 0.27900808]] spacegroup = 15 cell = [[13.0112, 0, 0], [0, 4.9354, 0], [-11.7766263063, 0, 5.4880531704572]] ========================================= Step Time Energy fmax BFGS: 0 16:54:42 265.461253 299.487022 BFGS: 1 16:54:42 116.508424 150.174082 BFGS: 2 16:54:42 36.052023 117.655972 BFGS: 3 16:54:43 -5.619467 114.897966 BFGS: 4 16:54:43 -42.649866 108.379072 BFGS: 5 16:54:43 -83.313415 105.501773 BFGS: 6 16:54:43 -121.463835 101.107466 BFGS: 7 16:54:43 -154.872398 95.171721 BFGS: 8 16:54:43 -186.891208 89.095955 BFGS: 9 16:54:43 -217.574385 82.486809 BFGS: 10 16:54:43 -247.065702 75.772314 BFGS: 11 16:54:44 -275.255416 69.091266 BFGS: 12 16:54:44 -302.221094 62.648587 BFGS: 13 16:54:45 -327.983216 56.561109 BFGS: 14 16:54:46 -351.754973 51.019586 BFGS: 15 16:54:47 -372.571070 46.142835 BFGS: 16 16:54:48 -392.190918 41.467985 BFGS: 17 16:54:48 -410.082336 37.161604 BFGS: 18 16:54:49 -425.986976 33.380628 BFGS: 19 16:54:49 -440.246699 30.159652 BFGS: 20 16:54:50 -453.279458 27.483974 BFGS: 21 16:54:51 -465.443458 25.303146 BFGS: 22 16:54:52 -477.043403 23.541190 BFGS: 23 16:54:52 -488.301463 22.064660 BFGS: 24 16:54:53 -499.344802 20.731587 BFGS: 25 16:54:53 -510.176768 19.390689 BFGS: 26 16:54:54 -520.729214 17.707713 BFGS: 27 16:54:54 -531.033395 16.001091 BFGS: 28 16:54:55 -538.525966 16.792596 BFGS: 29 16:54:55 -544.168809 17.397478 BFGS: 30 16:54:56 -549.094535 17.894877 BFGS: 31 16:54:56 -553.568267 18.306316 BFGS: 32 16:54:57 -557.730483 18.654639 BFGS: 33 16:54:57 -561.669146 18.964315 BFGS: 34 16:54:58 -565.446089 19.225511 BFGS: 35 16:54:58 -569.104381 19.575769 BFGS: 36 16:54:58 -572.679832 20.137079 BFGS: 37 16:54:59 -576.189838 20.663717 BFGS: 38 16:54:59 -579.659007 21.162125 BFGS: 39 16:55:00 -583.104404 21.616326 BFGS: 40 16:55:00 -586.545267 22.032208 BFGS: 41 16:55:01 -590.003742 22.408153 BFGS: 42 16:55:01 -593.496654 22.749779 BFGS: 43 16:55:02 -597.041745 23.057828 BFGS: 44 16:55:02 -600.649603 23.343239 BFGS: 45 16:55:03 -604.323597 23.615380 BFGS: 46 16:55:03 -608.044802 23.876365 BFGS: 47 16:55:04 -611.765780 24.136927 BFGS: 48 16:55:04 -615.513739 24.378354 BFGS: 49 16:55:04 -619.299846 24.599681 BFGS: 50 16:55:05 -623.121735 24.810323 BFGS: 51 16:55:05 -626.958787 24.987757 BFGS: 52 16:55:06 -630.786589 25.135917 BFGS: 53 16:55:06 -634.585892 25.741377 BFGS: 54 16:55:07 -638.311385 27.815125 BFGS: 55 16:55:07 -641.908488 29.926404 BFGS: 56 16:55:08 -645.316448 32.015071 BFGS: 57 16:55:08 -648.471670 33.980991 BFGS: 58 16:55:09 -651.335343 35.742786 BFGS: 59 16:55:09 -653.904079 37.223451 BFGS: 60 16:55:09 -656.216450 38.400681 BFGS: 61 16:55:09 -658.328908 39.297587 BFGS: 62 16:55:09 -660.291088 39.948873 BFGS: 63 16:55:09 -662.145121 40.405373 BFGS: 64 16:55:09 -663.919039 40.704818 BFGS: 65 16:55:10 -665.630433 40.879654 BFGS: 66 16:55:10 -667.294174 40.955315 BFGS: 67 16:55:10 -668.919020 40.954467 BFGS: 68 16:55:11 -670.509637 40.893557 BFGS: 69 16:55:11 -672.071564 40.779734 BFGS: 70 16:55:12 -673.609578 40.622913 BFGS: 71 16:55:12 -675.125165 40.431037 BFGS: 72 16:55:13 -676.621331 40.208513 BFGS: 73 16:55:14 -678.100159 39.960018 BFGS: 74 16:55:15 -679.563413 39.689970 BFGS: 75 16:55:15 -681.011524 39.398990 BFGS: 76 16:55:16 -682.447489 39.091653 BFGS: 77 16:55:16 -683.871562 38.768932 BFGS: 78 16:55:17 -685.285506 38.432804 BFGS: 79 16:55:17 -686.690185 38.224490 BFGS: 80 16:55:17 -688.087406 38.201424 BFGS: 81 16:55:17 -689.477052 38.163625 BFGS: 82 16:55:18 -690.860410 38.117305 BFGS: 83 16:55:18 -692.238973 38.058620 BFGS: 84 16:55:19 -693.614186 37.992670 BFGS: 85 16:55:19 -694.986273 37.917654 BFGS: 86 16:55:19 -696.356144 37.834351 BFGS: 87 16:55:19 -697.724695 37.744895 BFGS: 88 16:55:20 -699.092273 37.644458 BFGS: 89 16:55:20 -700.460578 37.537632 BFGS: 90 16:55:21 -701.828703 37.421863 BFGS: 91 16:55:21 -703.198405 37.299941 BFGS: 92 16:55:22 -704.571195 37.165556 BFGS: 93 16:55:22 -705.946821 37.035239 BFGS: 94 16:55:23 -707.327374 36.889926 BFGS: 95 16:55:23 -708.712026 36.739427 BFGS: 96 16:55:24 -710.102707 36.577984 BFGS: 97 16:55:24 -711.498080 36.413434 BFGS: 98 16:55:25 -712.901626 36.235263 BFGS: 99 16:55:25 -714.311524 36.049536 BFGS: 100 16:55:25 -715.730753 35.853238 BFGS: 101 16:55:25 -717.159737 35.647535 BFGS: 102 16:55:25 -718.598187 35.428707 BFGS: 103 16:55:26 -720.047571 35.201683 BFGS: 104 16:55:26 -721.508929 34.963461 BFGS: 105 16:55:26 -722.984879 34.711655 BFGS: 106 16:55:27 -724.475641 34.447104 BFGS: 107 16:55:27 -725.982048 34.170032 BFGS: 108 16:55:27 -727.503865 33.878187 BFGS: 109 16:55:28 -729.044161 33.569162 BFGS: 110 16:55:28 -730.603840 33.241498 BFGS: 111 16:55:29 -732.183626 32.896128 BFGS: 112 16:55:29 -733.747279 32.535859 BFGS: 113 16:55:29 -735.275606 32.178266 BFGS: 114 16:55:29 -736.773103 31.808962 BFGS: 115 16:55:30 -738.238597 31.435672 BFGS: 116 16:55:30 -739.674149 31.057704 BFGS: 117 16:55:30 -741.081829 30.674244 BFGS: 118 16:55:31 -742.464546 30.285742 BFGS: 119 16:55:31 -743.824442 29.890613 BFGS: 120 16:55:32 -745.162684 29.493235 BFGS: 121 16:55:32 -746.482367 29.091078 BFGS: 122 16:55:32 -747.785726 28.684090 BFGS: 123 16:55:33 -749.074779 28.272380 BFGS: 124 16:55:33 -750.351503 27.856135 BFGS: 125 16:55:34 -751.617164 27.435566 BFGS: 126 16:55:34 -752.872727 27.008015 BFGS: 127 16:55:34 -754.120968 26.578279 BFGS: 128 16:55:35 -755.362153 26.143694 BFGS: 129 16:55:35 -756.598579 25.704947 BFGS: 130 16:55:36 -757.829552 25.262383 BFGS: 131 16:55:37 -759.056984 24.816233 BFGS: 132 16:55:38 -760.280359 24.366777 BFGS: 133 16:55:38 -761.500326 23.915204 BFGS: 134 16:55:39 -762.715981 23.465069 BFGS: 135 16:55:39 -763.926623 23.009282 BFGS: 136 16:55:40 -765.134750 22.556147 BFGS: 137 16:55:40 -766.338588 22.105574 BFGS: 138 16:55:41 -767.538063 21.658825 BFGS: 139 16:55:42 -768.731408 21.219379 BFGS: 140 16:55:43 -769.917970 20.786313 BFGS: 141 16:55:43 -771.096988 20.666139 BFGS: 142 16:55:44 -772.267843 20.637143 BFGS: 143 16:55:44 -773.430035 20.603288 BFGS: 144 16:55:45 -774.580311 20.549692 BFGS: 145 16:55:46 -775.719040 20.481674 BFGS: 146 16:55:46 -776.843828 20.477992 BFGS: 147 16:55:47 -777.953358 20.834688 BFGS: 148 16:55:48 -779.045670 21.163970 BFGS: 149 16:55:49 -780.121287 21.462176 BFGS: 150 16:55:49 -781.178834 21.736346 BFGS: 151 16:55:50 -782.217895 21.964856 BFGS: 152 16:55:50 -783.239818 22.163652 BFGS: 153 16:55:51 -784.244560 22.329104 BFGS: 154 16:55:51 -785.231488 22.461118 BFGS: 155 16:55:52 -786.204126 22.558296 BFGS: 156 16:55:52 -787.161674 22.633005 BFGS: 157 16:55:53 -788.107458 22.669276 BFGS: 158 16:55:53 -789.041196 22.692094 BFGS: 159 16:55:53 -789.965986 22.678300 BFGS: 160 16:55:54 -790.882284 22.657945 BFGS: 161 16:55:54 -791.791982 22.609299 BFGS: 162 16:55:55 -792.696082 22.551942 BFGS: 163 16:55:55 -793.594981 22.481618 BFGS: 164 16:55:55 -794.490176 22.397504 BFGS: 165 16:55:56 -795.382917 22.302767 BFGS: 166 16:55:56 -796.272172 22.219119 BFGS: 167 16:55:56 -797.160083 22.382053 BFGS: 168 16:55:56 -798.046097 22.752725 BFGS: 169 16:55:56 -798.930975 23.108809 BFGS: 170 16:55:56 -799.815020 23.451064 BFGS: 171 16:55:57 -800.698068 23.780587 BFGS: 172 16:55:57 -801.580805 24.100860 BFGS: 173 16:55:58 -802.462042 24.409547 BFGS: 174 16:55:58 -803.342877 24.710878 BFGS: 175 16:55:58 -804.223500 25.005725 BFGS: 176 16:55:59 -805.104334 25.296093 BFGS: 177 16:55:59 -805.983883 25.579717 BFGS: 178 16:55:59 -806.864126 25.863584 BFGS: 179 16:56:00 -807.742447 26.138523 BFGS: 180 16:56:00 -808.621802 26.420190 BFGS: 181 16:56:01 -809.498654 26.689496 BFGS: 182 16:56:01 -810.377068 26.970968 BFGS: 183 16:56:01 -811.252995 27.237319 BFGS: 184 16:56:02 -812.132210 27.525126 BFGS: 185 16:56:02 -813.005277 27.783101 BFGS: 186 16:56:03 -813.883677 28.078824 BFGS: 187 16:56:03 -814.755675 28.327474 BFGS: 188 16:56:04 -815.636205 28.638770 BFGS: 189 16:56:04 -816.506584 28.879394 BFGS: 190 16:56:04 -817.388829 29.199216 BFGS: 191 16:56:05 -818.259857 29.439374 BFGS: 192 16:56:05 -819.142261 29.760806 BFGS: 193 16:56:06 -820.015258 30.008247 BFGS: 194 16:56:06 -820.897857 30.311959 BFGS: 195 16:56:07 -821.775465 30.568843 BFGS: 196 16:56:08 -822.660529 30.861505 BFGS: 197 16:56:08 -823.543878 31.121162 BFGS: 198 16:56:09 -824.431835 31.400865 BFGS: 199 16:56:10 -825.318889 31.655303 BFGS: 200 16:56:10 -826.212191 31.921567 BFGS: 201 16:56:11 -827.104313 32.163919 BFGS: 202 16:56:12 -828.002415 32.416317 BFGS: 203 16:56:13 -828.901185 32.641682 BFGS: 204 16:56:13 -829.807134 32.876433 BFGS: 205 16:56:14 -830.712568 33.078473 BFGS: 206 16:56:15 -831.625457 33.292334 BFGS: 207 16:56:15 -832.537821 33.467517 BFGS: 208 16:56:16 -833.458996 33.654523 BFGS: 209 16:56:16 -834.380444 33.798818 BFGS: 210 16:56:16 -835.311751 33.957711 BFGS: 211 16:56:16 -836.242591 34.064213 BFGS: 212 16:56:16 -837.184539 34.192158 BFGS: 213 16:56:16 -838.124469 34.262128 BFGS: 214 16:56:17 -839.076426 34.354386 BFGS: 215 16:56:17 -840.026198 34.383908 BFGS: 216 16:56:17 -840.988878 34.436105 BFGS: 217 16:56:18 -841.951905 34.430782 BFGS: 218 16:56:18 -842.927287 34.443343 BFGS: 219 16:56:19 -843.905199 34.409972 BFGS: 220 16:56:19 -844.893487 34.381492 BFGS: 221 16:56:20 -845.885503 34.315066 BFGS: 222 16:56:20 -846.888277 34.251229 BFGS: 223 16:56:21 -847.895723 34.157924 BFGS: 224 16:56:21 -848.913231 34.063758 BFGS: 225 16:56:22 -849.936587 33.940400 BFGS: 226 16:56:22 -850.970051 33.818488 BFGS: 227 16:56:23 -852.009333 33.669245 BFGS: 228 16:56:24 -853.059696 33.523101 BFGS: 229 16:56:24 -854.118426 33.352043 BFGS: 230 16:56:25 -855.191060 33.183528 BFGS: 231 16:56:25 -856.273811 32.984388 BFGS: 232 16:56:26 -857.370904 32.787367 BFGS: 233 16:56:26 -858.479878 32.557982 BFGS: 234 16:56:27 -859.604217 32.320574 BFGS: 235 16:56:27 -860.740511 32.047191 BFGS: 236 16:56:28 -861.893077 31.761605 BFGS: 237 16:56:28 -863.057112 31.432525 BFGS: 238 16:56:29 -864.236045 31.089863 BFGS: 239 16:56:30 -865.426237 30.698314 BFGS: 240 16:56:30 -866.607743 30.297482 BFGS: 241 16:56:30 -867.782370 29.845943 BFGS: 242 16:56:31 -868.936643 29.392124 BFGS: 243 16:56:31 -870.086408 28.892625 BFGS: 244 16:56:32 -871.218945 28.382960 BFGS: 245 16:56:32 -872.347607 27.830953 BFGS: 246 16:56:32 -873.462088 27.267002 BFGS: 247 16:56:33 -874.572497 26.664985 BFGS: 248 16:56:33 -875.671484 26.048050 BFGS: 249 16:56:34 -876.765200 25.397382 BFGS: 250 16:56:34 -877.847348 24.730375 BFGS: 251 16:56:35 -878.924155 24.038858 BFGS: 252 16:56:36 -879.990434 23.323104 BFGS: 253 16:56:36 -881.050747 22.580031 BFGS: 254 16:56:36 -882.101841 21.816017 BFGS: 255 16:56:37 -883.128089 21.031660 BFGS: 256 16:56:37 -884.123379 20.250324 BFGS: 257 16:56:38 -885.088377 19.459970 BFGS: 258 16:56:38 -886.024157 18.667183 BFGS: 259 16:56:38 -886.932126 17.871220 BFGS: 260 16:56:38 -887.812409 17.074611 BFGS: 261 16:56:38 -888.666185 16.278676 BFGS: 262 16:56:38 -889.493677 15.485732 BFGS: 263 16:56:38 -890.296429 14.695512 BFGS: 264 16:56:39 -891.075015 13.909980 BFGS: 265 16:56:39 -891.828744 13.137774 BFGS: 266 16:56:39 -892.558258 12.375352 BFGS: 267 16:56:40 -893.232687 11.664816 BFGS: 268 16:56:40 -893.852489 11.011236 BFGS: 269 16:56:40 -894.421752 10.419062 BFGS: 270 16:56:41 -894.945480 10.433313 BFGS: 271 16:56:41 -895.428131 11.087614 BFGS: 272 16:56:41 -895.874799 11.664865 BFGS: 273 16:56:41 -896.290136 12.204446 BFGS: 274 16:56:42 -896.678028 12.693014 BFGS: 275 16:56:42 -897.042518 13.131234 BFGS: 276 16:56:42 -897.387096 13.531208 BFGS: 277 16:56:42 -897.715172 13.885048 BFGS: 278 16:56:43 -898.029293 14.209093 BFGS: 279 16:56:43 -898.332368 14.506136 BFGS: 280 16:56:43 -898.626180 14.774603 BFGS: 281 16:56:44 -898.913027 15.022783 BFGS: 282 16:56:44 -899.194510 15.249917 BFGS: 283 16:56:44 -899.472013 15.447363 BFGS: 284 16:56:44 -899.746670 15.627484 BFGS: 285 16:56:45 -900.019562 15.790342 BFGS: 286 16:56:45 -900.291026 15.938607 BFGS: 287 16:56:45 -900.562400 16.073056 BFGS: 288 16:56:46 -900.833485 16.196066 BFGS: 289 16:56:46 -901.105195 16.309795 BFGS: 290 16:56:46 -901.377872 16.413315 BFGS: 291 16:56:47 -901.652042 16.506216 BFGS: 292 16:56:47 -901.927102 16.585965 BFGS: 293 16:56:47 -902.203844 16.656196 BFGS: 294 16:56:48 -902.482442 16.722751 BFGS: 295 16:56:48 -902.762895 16.773403 BFGS: 296 16:56:49 -903.045109 16.814599 BFGS: 297 16:56:49 -903.329057 16.856092 BFGS: 298 16:56:50 -903.615122 16.887687 BFGS: 299 16:56:50 -903.903501 16.917817 BFGS: 300 16:56:50 -904.193849 16.934324 BFGS: 301 16:56:51 -904.486470 16.944213 BFGS: 302 16:56:51 -904.781337 16.946862 BFGS: 303 16:56:52 -905.077653 16.945375 BFGS: 304 16:56:52 -905.376238 16.946441 BFGS: 305 16:56:52 -905.677387 16.929933 BFGS: 306 16:56:53 -905.980637 16.910030 BFGS: 307 16:56:53 -906.286060 16.879702 BFGS: 308 16:56:54 -906.593248 16.847263 BFGS: 309 16:56:54 -906.902913 16.808380 BFGS: 310 16:56:55 -907.214353 16.789759 BFGS: 311 16:56:55 -907.527950 16.737726 BFGS: 312 16:56:55 -907.844108 16.686828 BFGS: 313 16:56:55 -908.161918 16.623906 BFGS: 314 16:56:56 -908.482171 16.556534 BFGS: 315 16:56:56 -908.804861 16.483556 BFGS: 316 16:56:56 -909.130008 16.404913 BFGS: 317 16:56:57 -909.457635 16.320634 BFGS: 318 16:56:57 -909.787767 16.230764 BFGS: 319 16:56:57 -910.120432 16.135351 BFGS: 320 16:56:58 -910.455817 16.038837 BFGS: 321 16:56:58 -910.793227 15.933217 BFGS: 322 16:56:58 -911.133054 15.823082 BFGS: 323 16:56:59 -911.475623 15.710153 BFGS: 324 16:56:59 -911.820804 15.588660 BFGS: 325 16:56:59 -912.168804 15.461860 BFGS: 326 16:57:00 -912.519641 15.329822 BFGS: 327 16:57:00 -912.873356 15.214527 BFGS: 328 16:57:00 -913.229979 15.173921 BFGS: 329 16:57:00 -913.589662 15.132032 BFGS: 330 16:57:01 -913.951742 15.074600 BFGS: 331 16:57:01 -914.316965 15.010919 BFGS: 332 16:57:01 -914.685063 14.939200 BFGS: 333 16:57:02 -915.056252 14.858945 BFGS: 334 16:57:02 -915.430544 14.770675 BFGS: 335 16:57:02 -915.808206 14.674305 BFGS: 336 16:57:03 -916.188300 14.570790 BFGS: 337 16:57:03 -916.571523 14.458578 BFGS: 338 16:57:03 -916.957860 14.338408 BFGS: 339 16:57:04 -917.347307 14.210540 BFGS: 340 16:57:04 -917.739734 14.073366 BFGS: 341 16:57:05 -918.135127 13.928326 BFGS: 342 16:57:05 -918.533408 13.774859 BFGS: 343 16:57:05 -918.934503 13.613186 BFGS: 344 16:57:06 -919.338315 13.443245 BFGS: 345 16:57:06 -919.744776 13.270800 BFGS: 346 16:57:06 -920.153571 13.083913 BFGS: 347 16:57:06 -920.565010 12.893107 BFGS: 348 16:57:06 -920.977983 12.690598 BFGS: 349 16:57:06 -921.393284 12.484503 BFGS: 350 16:57:06 -921.809965 12.268274 BFGS: 351 16:57:06 -922.228146 12.043137 BFGS: 352 16:57:06 -922.647877 11.810223 BFGS: 353 16:57:06 -923.068924 11.569543 BFGS: 354 16:57:06 -923.490691 11.321435 BFGS: 355 16:57:07 -923.913261 11.066231 BFGS: 356 16:57:07 -924.336300 10.803327 BFGS: 357 16:57:07 -924.759493 10.533185 BFGS: 358 16:57:07 -925.182495 10.255818 BFGS: 359 16:57:07 -925.604949 9.971443 BFGS: 360 16:57:07 -926.026501 9.680250 BFGS: 361 16:57:07 -926.446568 9.382445 BFGS: 362 16:57:07 -926.865095 9.080114 BFGS: 363 16:57:07 -927.281430 8.769830 BFGS: 364 16:57:07 -927.695250 8.550481 BFGS: 365 16:57:07 -928.105821 8.629889 BFGS: 366 16:57:07 -928.513136 8.706435 BFGS: 367 16:57:07 -928.916452 8.781005 BFGS: 368 16:57:07 -929.315551 8.851619 BFGS: 369 16:57:08 -929.709946 8.918568 BFGS: 370 16:57:08 -930.098942 8.981763 BFGS: 371 16:57:08 -930.482231 9.040650 BFGS: 372 16:57:08 -930.859231 9.095398 BFGS: 373 16:57:08 -931.229414 9.145735 BFGS: 374 16:57:08 -931.592239 9.186321 BFGS: 375 16:57:08 -931.947157 9.230041 BFGS: 376 16:57:08 -932.293548 9.265629 BFGS: 377 16:57:08 -932.630421 9.296570 BFGS: 378 16:57:08 -932.957713 9.321139 BFGS: 379 16:57:08 -933.274733 9.339239 BFGS: 380 16:57:08 -933.580792 9.350582 BFGS: 381 16:57:08 -933.875252 9.355048 BFGS: 382 16:57:09 -934.157436 9.352362 BFGS: 383 16:57:09 -934.426645 9.342082 BFGS: 384 16:57:09 -934.682164 9.323753 BFGS: 385 16:57:09 -934.923267 9.296852 BFGS: 386 16:57:09 -935.149496 9.266372 BFGS: 387 16:57:09 -935.359817 9.221887 BFGS: 388 16:57:09 -935.553636 9.166635 BFGS: 389 16:57:09 -935.730418 9.099767 BFGS: 390 16:57:09 -935.889739 9.022586 BFGS: 391 16:57:09 -936.031932 9.033544 BFGS: 392 16:57:09 -936.158050 9.676730 BFGS: 393 16:57:09 -936.273431 10.405464 BFGS: 394 16:57:09 -936.383528 11.068125 BFGS: 395 16:57:09 -936.509596 11.278884 BFGS: 396 16:57:09 -936.695755 10.919861 BFGS: 397 16:57:09 -936.799155 10.336243 BFGS: 398 16:57:10 -936.873043 9.636969 BFGS: 399 16:57:10 -936.925320 8.819360 BFGS: 400 16:57:10 -936.956463 8.330815 BFGS: 401 16:57:10 -937.014057 7.767555 BFGS: 402 16:57:10 -937.119806 7.233334 BFGS: 403 16:57:10 -937.201348 7.148195 BFGS: 404 16:57:10 -937.278473 7.194891 BFGS: 405 16:57:10 -937.355222 7.273739 BFGS: 406 16:57:10 -937.433175 7.337736 BFGS: 407 16:57:10 -937.514240 7.356669 BFGS: 408 16:57:10 -937.600617 7.299172 BFGS: 409 16:57:10 -937.695955 7.134193 BFGS: 410 16:57:10 -937.805145 6.813430 BFGS: 411 16:57:10 -937.935351 6.258486 BFGS: 412 16:57:10 -938.098518 5.290509 BFGS: 413 16:57:11 -938.289937 3.656914 BFGS: 414 16:57:11 -938.426728 2.429791 BFGS: 415 16:57:11 -938.535664 2.386360 BFGS: 416 16:57:11 -938.609551 2.498763 BFGS: 417 16:57:11 -938.655114 2.396878 BFGS: 418 16:57:11 -938.690087 2.109384 BFGS: 419 16:57:11 -938.721094 1.822098 BFGS: 420 16:57:11 -938.744504 1.717304 BFGS: 421 16:57:12 -938.765541 1.604218 BFGS: 422 16:57:12 -938.788279 1.447794 BFGS: 423 16:57:12 -938.820357 1.247009 BFGS: 424 16:57:12 -938.859249 1.099942 BFGS: 425 16:57:13 -938.885880 1.157990 BFGS: 426 16:57:13 -938.899194 0.995566 BFGS: 427 16:57:13 -938.907681 0.770994 BFGS: 428 16:57:13 -938.915856 0.498270 BFGS: 429 16:57:14 -938.921017 0.203651 BFGS: 430 16:57:14 -938.922473 0.088199 BFGS: 431 16:57:14 -938.922685 0.059490 BFGS: 432 16:57:14 -938.922757 0.056099 BFGS: 433 16:57:15 -938.922820 0.034298 BFGS: 434 16:57:15 -938.922847 0.016041 BFGS: 435 16:57:15 -938.922855 0.011384 BFGS: 436 16:57:15 -938.922857 0.008584 BFGS: 437 16:57:16 -938.922859 0.006943 BFGS: 438 16:57:16 -938.922859 0.006900 BFGS: 439 16:57:17 -938.922860 0.005950 BFGS: 440 16:57:17 -938.922860 0.003697 BFGS: 441 16:57:17 -938.922861 0.002543 BFGS: 442 16:57:17 -938.922861 0.001170 BFGS: 443 16:57:18 -938.922861 0.000609 BFGS: 444 16:57:18 -938.922861 0.000301 BFGS: 445 16:57:18 -938.922861 0.000121 BFGS: 446 16:57:19 -938.922861 0.000062 BFGS: 447 16:57:19 -938.922861 0.000028 BFGS: 448 16:57:19 -938.922861 0.000011 BFGS: 449 16:57:19 -938.922861 0.000002 BFGS: 450 16:57:20 -938.922861 0.000000 BFGS: 451 16:57:20 -938.922861 0.000000 BFGS: 452 16:57:20 -938.922861 0.000000 BFGS: 453 16:57:20 -938.922861 0.000000 Minimization converged after 453 steps. Maximum force component: 1.0089100149155697e-08 eV/Angstrom Maximum stress component: 1.0190561554538677e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[1. 0.88844777 0.25 ] [0.5 0.38844777 0.25 ] [1. 0.11155223 0.75 ] [0.5 0.61155223 0.75 ] [0.85603112 0.14210573 0.10603112] [0.14396888 0.14210573 0.39396888] [0.35603112 0.64210573 0.10603112] [0.64396888 0.64210573 0.39396888] [0.14396888 0.85789427 0.89396888] [0.85603112 0.85789427 0.60603112] [0.64396888 0.35789427 0.89396888] [0.35603112 0.35789427 0.60603112] [0.10203276 0.03319485 0.25 ] [0.89796724 0.03319485 0.25 ] [0.60203276 0.53319485 0.25 ] [0.39796724 0.53319485 0.25 ] [0.89796724 0.96680515 0.75 ] [0.10203276 0.96680515 0.75 ] [0.39796724 0.46680515 0.75 ] [0.60203276 0.46680515 0.75 ] [0.85616609 0.51194655 0.25 ] [0.14383391 0.51194655 0.25 ] [0.35616609 0.01194655 0.25 ] [0.64383391 0.01194655 0.25 ] [0.14383391 0.48805345 0.75 ] [0.85616609 0.48805345 0.75 ] [0.64383391 0.98805345 0.75 ] [0.35616609 0.98805345 0.75 ]] cellpar = Cell([[10.364820776297048, 5.4870540292434164e-17, -2.256704978443049], [5.295561065733806e-18, 4.599570012033324, 8.5278463649456e-18], [-9.411770389156455, -4.1897243361310936e-17, 6.633970304629908]]) forces = [[ 3.82215860e-28 3.31981557e-10 6.15511387e-28] [ 3.16804645e-28 3.31981557e-10 6.29753197e-28] [-3.82215860e-28 -3.31981557e-10 -6.15511387e-28] [-3.16804645e-28 -3.31981557e-10 -6.29753197e-28] [ 1.20765749e-09 3.14711038e-09 -4.12685780e-09] [-1.20765749e-09 3.14711038e-09 4.12685780e-09] [ 1.20765749e-09 3.14711038e-09 -4.12685780e-09] [-1.20765749e-09 3.14711038e-09 4.12685780e-09] [-1.20765749e-09 -3.14711038e-09 4.12685780e-09] [ 1.20765749e-09 -3.14711038e-09 -4.12685780e-09] [-1.20765749e-09 -3.14711038e-09 4.12685780e-09] [ 1.20765749e-09 -3.14711038e-09 -4.12685780e-09] [ 8.86757190e-10 -8.28098075e-10 4.71873882e-09] [-8.86757190e-10 -8.28098075e-10 -4.71873882e-09] [ 8.86757190e-10 -8.28098075e-10 4.71873882e-09] [-8.86757190e-10 -8.28098075e-10 -4.71873882e-09] [-8.86757190e-10 8.28098075e-10 -4.71873882e-09] [ 8.86757190e-10 8.28098075e-10 4.71873882e-09] [-8.86757190e-10 8.28098075e-10 -4.71873882e-09] [ 8.86757190e-10 8.28098075e-10 4.71873882e-09] [ 9.54681621e-10 -3.53504545e-09 1.00891001e-08] [-9.54681621e-10 -3.53504545e-09 -1.00891001e-08] [ 9.54681621e-10 -3.53504545e-09 1.00891001e-08] [-9.54681621e-10 -3.53504545e-09 -1.00891001e-08] [-9.54681621e-10 3.53504545e-09 -1.00891001e-08] [ 9.54681621e-10 3.53504545e-09 1.00891001e-08] [-9.54681621e-10 3.53504545e-09 -1.00891001e-08] [ 9.54681621e-10 3.53504545e-09 1.00891001e-08]] stress = [ 1.01905616e-10 -2.54201232e-11 1.40745787e-11 6.43272901e-29 -5.53995375e-11 -1.44643700e-28] energy per atom = -33.532959324188035 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A5B2_mC28_15_e2f_f, while relaxed is A5B2_oC28_63_cfg_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.