element(s): ['O'] AFLOW prototype label: A_mC4_12_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.1332', '0.61429596', '0.89643253', '135.4539', '0.097219577', '0.15969399'] Parameter values for parameter set 1: ['4.8144', '0.81652958', '0.98066218', '141.8659', '0.18473196', '0.088770687'] model name: Sim_LAMMPS_Buckingham_FangKeltyHe_2014_LaO__SM_576027677976_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.09721958 0. 0.15969399]] spacegroup = 12 cell = [[6.1332, 0, 0], [0, 3.7676, 0], [-3.9183491069823, 0, 3.8567530742597]] ========================================= Step Time Energy fmax BFGS: 0 15:28:33 -100.154144 13.113264 BFGS: 1 15:28:33 -101.472399 14.054540 BFGS: 2 15:28:33 -102.729490 14.526880 BFGS: 3 15:28:33 -103.479087 14.135641 BFGS: 4 15:28:33 -104.127430 14.176676 BFGS: 5 15:28:33 -104.438214 13.598583 BFGS: 6 15:28:33 -104.721073 13.249665 BFGS: 7 15:28:33 -104.857738 13.114996 BFGS: 8 15:28:33 -104.798894 12.462457 BFGS: 9 15:28:33 -104.750503 12.291647 BFGS: 10 15:28:33 -104.556610 11.639874 BFGS: 11 15:28:33 -104.379960 11.458937 BFGS: 12 15:28:33 -104.092029 10.824373 BFGS: 13 15:28:33 -103.825401 10.427470 BFGS: 14 15:28:33 -103.518002 10.254418 BFGS: 15 15:28:33 -103.131431 9.660516 BFGS: 16 15:28:33 -102.770573 9.293725 BFGS: 17 15:28:33 -102.386133 8.938554 BFGS: 18 15:28:33 -101.982562 8.595192 BFGS: 19 15:28:33 -101.562619 8.263867 BFGS: 20 15:28:33 -101.129260 7.944575 BFGS: 21 15:28:33 -100.684491 7.637244 BFGS: 22 15:28:33 -100.231802 7.341563 BFGS: 23 15:28:33 -99.772693 7.057321 BFGS: 24 15:28:33 -99.307721 6.784685 BFGS: 25 15:28:33 -98.840287 6.522872 BFGS: 26 15:28:33 -98.371262 6.271469 BFGS: 27 15:28:33 -97.900889 6.030257 BFGS: 28 15:28:33 -97.431422 5.798428 BFGS: 29 15:28:33 -96.963092 5.575576 BFGS: 30 15:28:33 -96.498426 5.361273 BFGS: 31 15:28:33 -96.036649 5.155415 BFGS: 32 15:28:33 -95.578311 4.957625 BFGS: 33 15:28:33 -95.123873 4.767533 BFGS: 34 15:28:33 -94.673722 4.584786 BFGS: 35 15:28:33 -94.227583 4.409104 BFGS: 36 15:28:33 -93.786901 4.240003 BFGS: 37 15:28:33 -93.351286 4.077253 BFGS: 38 15:28:33 -92.920907 3.920537 BFGS: 39 15:28:33 -92.495869 3.769570 BFGS: 40 15:28:33 -92.075956 3.624118 BFGS: 41 15:28:33 -91.661811 3.483825 BFGS: 42 15:28:33 -91.253160 3.348485 BFGS: 43 15:28:33 -90.849981 3.217866 BFGS: 44 15:28:33 -90.451658 3.091797 BFGS: 45 15:28:33 -90.059341 2.969940 BFGS: 46 15:28:33 -89.672370 2.852161 BFGS: 47 15:28:33 -89.290703 2.738268 BFGS: 48 15:28:33 -88.914225 2.585176 BFGS: 49 15:28:33 -88.549077 2.276113 BFGS: 50 15:28:33 -88.227627 2.176814 BFGS: 51 15:28:33 -87.909379 2.081048 BFGS: 52 15:28:33 -87.595537 1.987966 BFGS: 53 15:28:33 -87.285444 1.897778 BFGS: 54 15:28:33 -86.979049 1.810354 BFGS: 55 15:28:33 -86.676295 1.725572 BFGS: 56 15:28:33 -86.377113 1.643319 BFGS: 57 15:28:33 -86.081434 1.563494 BFGS: 58 15:28:33 -85.789201 1.485995 BFGS: 59 15:28:33 -85.500322 1.410741 BFGS: 60 15:28:33 -85.214729 1.337647 BFGS: 61 15:28:33 -84.932341 1.266643 BFGS: 62 15:28:33 -84.653080 1.197663 BFGS: 63 15:28:33 -84.376254 1.130664 BFGS: 64 15:28:33 -84.103001 1.065551 BFGS: 65 15:28:33 -83.832659 1.002302 BFGS: 66 15:28:33 -83.565154 0.940879 BFGS: 67 15:28:33 -83.300439 0.881247 BFGS: 68 15:28:33 -83.037193 0.823388 BFGS: 69 15:28:33 -82.777779 0.767274 BFGS: 70 15:28:33 -82.520993 0.712901 BFGS: 71 15:28:33 -82.266782 0.660277 BFGS: 72 15:28:33 -82.015127 0.609416 BFGS: 73 15:28:33 -81.765997 0.560352 BFGS: 74 15:28:33 -81.518769 0.513222 BFGS: 75 15:28:33 -81.273395 0.468636 BFGS: 76 15:28:33 -81.031831 0.425379 BFGS: 77 15:28:33 -80.792819 0.384333 BFGS: 78 15:28:33 -80.556406 0.345727 BFGS: 79 15:28:33 -80.322667 0.309886 BFGS: 80 15:28:33 -80.091700 0.277255 BFGS: 81 15:28:33 -79.863653 0.248424 BFGS: 82 15:28:33 -79.638721 0.224151 BFGS: 83 15:28:33 -79.417185 0.205300 BFGS: 84 15:28:33 -79.198828 0.192525 BFGS: 85 15:28:33 -78.985451 0.186566 BFGS: 86 15:28:33 -78.777362 0.187185 BFGS: 87 15:28:33 -78.576088 0.193531 BFGS: 88 15:28:33 -78.384474 0.204225 BFGS: 89 15:28:33 -78.208701 0.217559 BFGS: 90 15:28:33 -78.063988 0.231266 BFGS: 91 15:28:33 -77.984878 0.241495 BFGS: 92 15:28:33 -78.029355 0.241463 BFGS: 93 15:28:33 -78.241910 0.224073 BFGS: 94 15:28:33 -78.554901 0.231467 BFGS: 95 15:28:33 -78.888724 0.267408 BFGS: 96 15:28:33 -79.214608 0.283264 BFGS: 97 15:28:33 -79.522763 0.279116 BFGS: 98 15:28:33 -79.808936 0.251354 BFGS: 99 15:28:33 -80.065236 0.187702 BFGS: 100 15:28:33 -80.152074 0.164972 BFGS: 101 15:28:33 -80.133122 0.148770 BFGS: 102 15:28:33 -80.009588 0.132386 BFGS: 103 15:28:33 -79.867584 0.163321 BFGS: 104 15:28:33 -79.747443 0.178851 BFGS: 105 15:28:33 -79.617199 0.172784 BFGS: 106 15:28:33 -79.488562 0.142356 BFGS: 107 15:28:33 -79.396897 0.104803 BFGS: 108 15:28:33 -79.339149 0.120181 BFGS: 109 15:28:33 -79.299342 0.126982 BFGS: 110 15:28:33 -79.266487 0.125783 BFGS: 111 15:28:33 -79.243806 0.118170 BFGS: 112 15:28:33 -79.236535 0.111176 BFGS: 113 15:28:33 -79.235252 0.097753 BFGS: 114 15:28:33 -79.246694 0.077394 BFGS: 115 15:28:33 -79.279157 0.041815 BFGS: 116 15:28:33 -79.299659 0.039792 BFGS: 117 15:28:33 -79.308000 0.039233 BFGS: 118 15:28:33 -79.305501 0.036712 BFGS: 119 15:28:33 -79.292107 0.032482 BFGS: 120 15:28:33 -79.267176 0.030077 BFGS: 121 15:28:33 -79.227530 0.026779 BFGS: 122 15:28:33 -79.202306 0.011977 BFGS: 123 15:28:33 -79.227976 0.012649 BFGS: 124 15:28:33 -79.251058 0.012486 BFGS: 125 15:28:33 -79.289655 0.011480 BFGS: 126 15:28:33 -79.293402 0.010918 BFGS: 127 15:28:33 -79.300077 0.010102 BFGS: 128 15:28:33 -79.302158 0.011981 BFGS: 129 15:28:33 -79.301443 0.015773 BFGS: 130 15:28:33 -79.292681 0.019982 BFGS: 131 15:28:33 -79.272880 0.021262 BFGS: 132 15:28:33 -79.248874 0.017597 BFGS: 133 15:28:33 -79.229584 0.007974 BFGS: 134 15:28:33 -79.226650 0.001228 BFGS: 135 15:28:33 -79.225932 0.000369 BFGS: 136 15:28:33 -79.223879 0.000186 BFGS: 137 15:28:33 -79.222785 0.000048 BFGS: 138 15:28:33 -79.222551 0.000006 BFGS: 139 15:28:33 -79.222568 0.000005 BFGS: 140 15:28:33 -79.222593 0.000001 BFGS: 141 15:28:33 -79.222596 0.000000 BFGS: 142 15:28:33 -79.222595 0.000000 BFGS: 143 15:28:33 -79.222593 0.000000 BFGS: 144 15:28:33 -79.222593 0.000000 BFGS: 145 15:28:33 -79.222594 0.000000 BFGS: 146 15:28:33 -79.222594 0.000000 BFGS: 147 15:28:33 -79.222594 0.000000 BFGS: 148 15:28:33 -79.222594 0.000000 BFGS: 149 15:28:33 -79.222594 0.000000 BFGS: 150 15:28:33 -79.222594 0.000000 BFGS: 151 15:28:33 -79.222594 0.000000 BFGS: 152 15:28:33 -79.222594 0.000000 BFGS: 153 15:28:33 -79.222594 0.000000 BFGS: 154 15:28:33 -79.222594 0.000000 BFGS: 155 15:28:33 -79.222594 0.000000 BFGS: 156 15:28:33 -79.222594 0.000000 BFGS: 157 15:28:33 -79.222594 0.000000 BFGS: 158 15:28:33 -79.222594 0.000000 BFGS: 159 15:28:33 -79.222594 0.000000 BFGS: 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0.000000 BFGS: 186 15:28:34 -79.222594 0.000000 BFGS: 187 15:28:34 -79.222594 0.000000 BFGS: 188 15:28:34 -79.222594 0.000000 BFGS: 189 15:28:34 -79.222594 0.000000 BFGS: 190 15:28:34 -79.222594 0.000000 BFGS: 191 15:28:34 -79.222594 0.000000 BFGS: 192 15:28:34 -79.222594 0.000000 BFGS: 193 15:28:34 -79.222594 0.000000 BFGS: 194 15:28:34 -79.222594 0.000000 BFGS: 195 15:28:34 -79.222594 0.000000 BFGS: 196 15:28:34 -79.222594 0.000000 BFGS: 197 15:28:34 -79.222594 0.000000 BFGS: 198 15:28:34 -79.222594 0.000000 BFGS: 199 15:28:34 -79.222594 0.000000 BFGS: 200 15:28:34 -79.222594 0.000000 BFGS: 201 15:28:34 -79.222594 0.000000 BFGS: 202 15:28:34 -79.222594 0.000000 BFGS: 203 15:28:34 -79.222594 0.000000 BFGS: 204 15:28:34 -79.222594 0.000000 BFGS: 205 15:28:34 -79.222594 0.000000 BFGS: 206 15:28:34 -79.222594 0.000000 BFGS: 207 15:28:34 -79.222594 0.000000 BFGS: 208 15:28:34 -79.222594 0.000000 BFGS: 209 15:28:34 -79.222594 0.000000 BFGS: 210 15:28:34 -79.222594 0.000000 BFGS: 211 15:28:34 -79.222594 0.000000 BFGS: 212 15:28:34 -79.222594 0.000000 BFGS: 213 15:28:34 -79.222594 0.000000 BFGS: 214 15:28:34 -79.222594 0.000000 BFGS: 215 15:28:34 -79.222594 0.000000 BFGS: 216 15:28:34 -79.222594 0.000000 BFGS: 217 15:28:34 -79.222594 0.000000 BFGS: 218 15:28:34 -79.222594 0.000000 BFGS: 219 15:28:34 -79.222594 0.000000 BFGS: 220 15:28:34 -79.222594 0.000000 BFGS: 221 15:28:34 -79.222594 0.000000 BFGS: 222 15:28:34 -79.222594 0.000000 BFGS: 223 15:28:34 -79.222594 0.000000 BFGS: 224 15:28:34 -79.222594 0.000000 BFGS: 225 15:28:34 -79.222594 0.000000 BFGS: 226 15:28:34 -79.222594 0.000000 BFGS: 227 15:28:34 -79.222594 0.000000 BFGS: 228 15:28:34 -79.222594 0.000000 BFGS: 229 15:28:34 -79.222594 0.000000 BFGS: 230 15:28:34 -79.222594 0.000000 BFGS: 231 15:28:34 -79.222594 0.000000 BFGS: 232 15:28:34 -79.222594 0.000000 BFGS: 233 15:28:34 -79.222594 0.000000 BFGS: 234 15:28:34 -79.222594 0.000000 BFGS: 235 15:28:34 -79.222594 0.000000 BFGS: 236 15:28:34 -79.222594 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15:28:34 -79.222594 0.000000 BFGS: 263 15:28:34 -79.222594 0.000000 BFGS: 264 15:28:34 -79.222594 0.000000 BFGS: 265 15:28:34 -79.222594 0.000000 BFGS: 266 15:28:34 -79.222594 0.000000 BFGS: 267 15:28:34 -79.222594 0.000000 BFGS: 268 15:28:34 -79.222594 0.000000 BFGS: 269 15:28:34 -79.222594 0.000000 BFGS: 270 15:28:34 -79.222594 0.000000 BFGS: 271 15:28:34 -79.222594 0.000000 BFGS: 272 15:28:34 -79.222594 0.000000 BFGS: 273 15:28:34 -79.222594 0.000000 BFGS: 274 15:28:34 -79.222594 0.000000 BFGS: 275 15:28:34 -79.222594 0.000000 BFGS: 276 15:28:34 -79.222594 0.000000 BFGS: 277 15:28:34 -79.222594 0.000000 BFGS: 278 15:28:34 -79.222594 0.000000 BFGS: 279 15:28:34 -79.222594 0.000000 BFGS: 280 15:28:34 -79.222594 0.000000 BFGS: 281 15:28:34 -79.222594 0.000000 BFGS: 282 15:28:34 -79.222594 0.000000 BFGS: 283 15:28:34 -79.222594 0.000000 BFGS: 284 15:28:34 -79.222594 0.000000 BFGS: 285 15:28:34 -79.222594 0.000000 BFGS: 286 15:28:34 -79.222594 0.000000 BFGS: 287 15:28:34 -79.222594 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hitting the maximum of 10000 steps. Maximum force component: 1.1665006100013226e-08 eV/Angstrom Maximum stress component: 5.552666790860126e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[6.27222726e-11 4.36178357e-32 2.50000000e-01] [1.00000000e+00 5.28066598e-31 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[7.274157712986858, -1.217637787879722e-16, -1.7998790091322987], [-4.476576267860948e-17, 5.2985571031154866, 8.92810930382858e-17], [-5.47419560281392, 1.8721155123592685e-16, 9.074015081361813]]) forces = [[-3.01827428e-09 -1.03151338e-25 -1.16650061e-08] [ 3.01827428e-09 1.03151338e-25 1.16650061e-08] [-3.01827428e-09 -1.03151338e-25 -1.16650061e-08] [ 3.01827428e-09 1.03151338e-25 1.16650061e-08]] stress = [ 3.28838031e-10 -4.59521756e-10 -5.55266679e-10 3.30988558e-27 2.02101287e-11 4.49402550e-27] energy per atom = -19.805648511640612 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.18473196 0. 0.08877069]] spacegroup = 12 cell = [[4.8144, 0, 0], [0, 3.9311, 0], [-3.7136218422721, 0, 2.9154221825663]] ========================================= Step Time Energy fmax BFGS: 0 15:29:40 -126.187170 21.506079 BFGS: 1 15:29:41 -125.000524 21.067285 BFGS: 2 15:29:41 -124.178892 20.492921 BFGS: 3 15:29:41 -123.536457 19.801126 BFGS: 4 15:29:41 -122.949131 19.037508 BFGS: 5 15:29:41 -122.354669 18.225537 BFGS: 6 15:29:41 -121.716956 17.381335 BFGS: 7 15:29:41 -121.018872 16.052516 BFGS: 8 15:29:41 -120.300895 15.170245 BFGS: 9 15:29:41 -119.540906 14.322881 BFGS: 10 15:29:41 -118.774427 13.545655 BFGS: 11 15:29:41 -118.010960 12.498494 BFGS: 12 15:29:41 -117.280230 11.845708 BFGS: 13 15:29:41 -116.560639 11.252403 BFGS: 14 15:29:41 -115.858239 10.709061 BFGS: 15 15:29:41 -115.174888 10.210988 BFGS: 16 15:29:41 -114.510935 9.753035 BFGS: 17 15:29:41 -113.864592 9.386162 BFGS: 18 15:29:41 -113.234237 9.114351 BFGS: 19 15:29:41 -112.621686 8.846634 BFGS: 20 15:29:41 -112.023308 8.583577 BFGS: 21 15:29:41 -111.437396 8.324683 BFGS: 22 15:29:41 -110.861540 8.070126 BFGS: 23 15:29:41 -110.294105 7.819551 BFGS: 24 15:29:41 -109.735375 7.570975 BFGS: 25 15:29:41 -109.182030 7.325385 BFGS: 26 15:29:41 -108.632578 7.082640 BFGS: 27 15:29:41 -108.086608 6.842696 BFGS: 28 15:29:41 -107.541059 6.606086 BFGS: 29 15:29:41 -106.995263 6.372350 BFGS: 30 15:29:41 -106.449559 5.878934 BFGS: 31 15:29:41 -105.920019 5.650364 BFGS: 32 15:29:41 -105.388559 5.425114 BFGS: 33 15:29:41 -104.854664 5.203413 BFGS: 34 15:29:41 -104.317968 4.985521 BFGS: 35 15:29:41 -103.778274 4.771701 BFGS: 36 15:29:41 -103.235435 4.562241 BFGS: 37 15:29:41 -102.689438 4.357432 BFGS: 38 15:29:41 -102.139119 4.157689 BFGS: 39 15:29:41 -101.586417 3.963064 BFGS: 40 15:29:41 -101.031513 3.773838 BFGS: 41 15:29:41 -100.473461 3.590572 BFGS: 42 15:29:41 -99.913759 3.425560 BFGS: 43 15:29:41 -99.351398 3.277052 BFGS: 44 15:29:41 -98.787893 3.131198 BFGS: 45 15:29:41 -98.222912 3.005866 BFGS: 46 15:29:41 -97.656126 2.912140 BFGS: 47 15:29:41 -97.088993 2.818942 BFGS: 48 15:29:41 -96.521218 2.726589 BFGS: 49 15:29:41 -95.953320 2.634762 BFGS: 50 15:29:41 -95.384968 2.543633 BFGS: 51 15:29:41 -94.816656 2.452944 BFGS: 52 15:29:41 -94.248602 2.362639 BFGS: 53 15:29:41 -93.680378 2.272720 BFGS: 54 15:29:41 -93.113423 2.183163 BFGS: 55 15:29:41 -92.547277 2.094028 BFGS: 56 15:29:41 -91.982114 2.005371 BFGS: 57 15:29:41 -91.417474 1.917298 BFGS: 58 15:29:41 -90.854138 1.829878 BFGS: 59 15:29:41 -90.292904 1.743189 BFGS: 60 15:29:41 -89.732022 1.657623 BFGS: 61 15:29:41 -89.174147 1.572752 BFGS: 62 15:29:41 -88.618090 1.488960 BFGS: 63 15:29:41 -88.063105 1.406536 BFGS: 64 15:29:41 -87.509929 1.325302 BFGS: 65 15:29:41 -86.959707 1.245451 BFGS: 66 15:29:41 -86.411884 1.167205 BFGS: 67 15:29:41 -85.867078 0.981582 BFGS: 68 15:29:41 -85.324078 0.908288 BFGS: 69 15:29:41 -84.784051 0.836791 BFGS: 70 15:29:41 -84.247164 0.767180 BFGS: 71 15:29:41 -83.712963 0.699897 BFGS: 72 15:29:41 -83.182946 0.572863 BFGS: 73 15:29:41 -82.677821 0.584299 BFGS: 74 15:29:41 -82.169768 0.591070 BFGS: 75 15:29:41 -81.673183 0.592270 BFGS: 76 15:29:41 -81.188960 0.587212 BFGS: 77 15:29:41 -80.717529 0.575163 BFGS: 78 15:29:41 -80.261368 0.554966 BFGS: 79 15:29:41 -79.821364 0.525333 BFGS: 80 15:29:41 -79.399523 0.484297 BFGS: 81 15:29:41 -78.998285 0.428797 BFGS: 82 15:29:41 -78.624527 0.352232 BFGS: 83 15:29:41 -78.292561 0.291008 BFGS: 84 15:29:41 -78.181002 0.313423 BFGS: 85 15:29:41 -78.488054 0.294559 BFGS: 86 15:29:41 -78.944361 0.262133 BFGS: 87 15:29:41 -79.433063 0.226309 BFGS: 88 15:29:41 -79.712934 0.204791 BFGS: 89 15:29:41 -79.873116 0.190560 BFGS: 90 15:29:41 -80.236277 0.162787 BFGS: 91 15:29:41 -80.471799 0.168416 BFGS: 92 15:29:41 -80.598999 0.162733 BFGS: 93 15:29:41 -80.636516 0.147969 BFGS: 94 15:29:41 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-80.609320 0.309872 BFGS: 9913 15:30:42 -80.332708 0.111545 BFGS: 9914 15:30:42 -80.406425 0.198707 BFGS: 9915 15:30:42 -80.359259 0.108751 BFGS: 9916 15:30:42 -80.376014 0.107041 BFGS: 9917 15:30:42 -80.768978 0.327733 BFGS: 9918 15:30:42 -80.473610 0.291609 BFGS: 9919 15:30:42 -80.084013 0.137314 BFGS: 9920 15:30:42 -80.207060 0.124666 BFGS: 9921 15:30:42 -80.595987 0.307305 BFGS: 9922 15:30:42 -80.318964 0.113146 BFGS: 9923 15:30:42 -80.393800 0.105304 BFGS: 9924 15:30:42 -80.783643 0.330893 BFGS: 9925 15:30:42 -80.489170 0.293960 BFGS: 9926 15:30:42 -80.102375 0.136189 BFGS: 9927 15:30:42 -80.223084 0.123437 BFGS: 9928 15:30:42 -80.609033 0.309831 BFGS: 9929 15:30:42 -80.332758 0.111540 BFGS: 9930 15:30:42 -80.406389 0.198702 BFGS: 9931 15:30:42 -80.359278 0.108749 BFGS: 9932 15:30:42 -80.376014 0.107042 BFGS: 9933 15:30:42 -80.768473 0.327665 BFGS: 9934 15:30:42 -80.473499 0.291594 BFGS: 9935 15:30:42 -80.084392 0.137271 BFGS: 9936 15:30:42 -80.207268 0.124643 BFGS: 9937 15:30:42 -80.595708 0.307267 BFGS: 9938 15:30:42 -80.319029 0.113139 BFGS: 9939 15:30:42 -80.393776 0.105308 BFGS: 9940 15:30:42 -80.783129 0.330821 BFGS: 9941 15:30:42 -80.489042 0.293942 BFGS: 9942 15:30:42 -80.102725 0.136148 BFGS: 9943 15:30:42 -80.223269 0.123415 BFGS: 9944 15:30:42 -80.608744 0.309790 BFGS: 9945 15:30:42 -80.332808 0.111535 BFGS: 9946 15:30:42 -80.406354 0.198697 BFGS: 9947 15:30:42 -80.359297 0.108748 BFGS: 9948 15:30:42 -80.376013 0.107043 BFGS: 9949 15:30:42 -80.767968 0.327596 BFGS: 9950 15:30:42 -80.473388 0.291579 BFGS: 9951 15:30:42 -80.084770 0.137228 BFGS: 9952 15:30:42 -80.207474 0.124619 BFGS: 9953 15:30:42 -80.595429 0.307228 BFGS: 9954 15:30:42 -80.319093 0.113132 BFGS: 9955 15:30:42 -80.393751 0.105311 BFGS: 9956 15:30:42 -80.782615 0.330749 BFGS: 9957 15:30:42 -80.488913 0.293924 BFGS: 9958 15:30:42 -80.103074 0.136107 BFGS: 9959 15:30:42 -80.223454 0.123393 BFGS: 9960 15:30:42 -80.608456 0.309749 BFGS: 9961 15:30:42 -80.332857 0.111530 BFGS: 9962 15:30:42 -80.406317 0.198691 BFGS: 9963 15:30:42 -80.359315 0.108747 BFGS: 9964 15:30:42 -80.376012 0.107044 BFGS: 9965 15:30:42 -80.767462 0.327528 BFGS: 9966 15:30:42 -80.473276 0.291564 BFGS: 9967 15:30:42 -80.085148 0.137185 BFGS: 9968 15:30:42 -80.207681 0.124596 BFGS: 9969 15:30:42 -80.595149 0.307189 BFGS: 9970 15:30:42 -80.319157 0.113125 BFGS: 9971 15:30:42 -80.393726 0.105315 BFGS: 9972 15:30:42 -80.782100 0.330677 BFGS: 9973 15:30:43 -80.488785 0.293907 BFGS: 9974 15:30:43 -80.103422 0.136066 BFGS: 9975 15:30:43 -80.223639 0.123372 BFGS: 9976 15:30:43 -80.608167 0.309707 BFGS: 9977 15:30:43 -80.332906 0.111525 BFGS: 9978 15:30:43 -80.406281 0.198686 BFGS: 9979 15:30:43 -80.359333 0.108746 BFGS: 9980 15:30:43 -80.376011 0.107045 BFGS: 9981 15:30:43 -80.766957 0.327460 BFGS: 9982 15:30:43 -80.473165 0.291550 BFGS: 9983 15:30:43 -80.085526 0.137141 BFGS: 9984 15:30:43 -80.207887 0.124572 BFGS: 9985 15:30:43 -80.594870 0.307151 BFGS: 9986 15:30:43 -80.319221 0.113118 BFGS: 9987 15:30:43 -80.393700 0.105319 BFGS: 9988 15:30:43 -80.781585 0.330606 BFGS: 9989 15:30:43 -80.488656 0.293889 BFGS: 9990 15:30:43 -80.103771 0.136025 BFGS: 9991 15:30:43 -80.223823 0.123350 BFGS: 9992 15:30:43 -80.607879 0.309666 BFGS: 9993 15:30:43 -80.332955 0.111520 BFGS: 9994 15:30:43 -80.406244 0.198681 BFGS: 9995 15:30:43 -80.359351 0.108744 BFGS: 9996 15:30:43 -80.376009 0.107046 BFGS: 9997 15:30:43 -80.766450 0.327391 BFGS: 9998 15:30:43 -80.473053 0.291535 BFGS: 9999 15:30:43 -80.085904 0.137098 BFGS: 10000 15:30:43 -80.208093 0.124548 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0004431358876711131 eV/Angstrom Maximum stress component: 0.0025487325972112134 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[4.99990611e-01 0.00000000e+00 2.49977303e-01] [5.00009389e-01 0.00000000e+00 7.50022697e-01] [9.99990611e-01 5.00000000e-01 2.49977303e-01] [9.38899385e-06 5.00000000e-01 7.50022697e-01]] cellpar = Cell([[7.310284507218208, -3.281659564523195e-17, -1.1642701757805396], [2.8744403112838706e-17, 7.3965825691068305, -3.879940733062084e-16], [-6.4851561978298395, -2.5309720478713764e-16, 6.336381248773925]]) forces = [[-2.60446304e-04 -2.02036393e-20 4.43135888e-04] [ 2.60446304e-04 2.02036393e-20 -4.43135888e-04] [-2.60446304e-04 -2.02036393e-20 4.43135888e-04] [ 2.60446304e-04 2.02036393e-20 -4.43135888e-04]] stress = [ 2.54873260e-03 2.45645558e-03 2.51207739e-03 8.64331666e-21 9.48534416e-06 -1.76610186e-21] energy per atom = -20.05202331002006 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC4_12_i, while relaxed is A_cI2_229_a. Skipping parameter set 0. Prototype label changed during relaxation: test template prototype is A_mC4_12_i, while relaxed is A_cI2_229_a. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.