element(s): ['O', 'V'] AFLOW prototype label: A9B4_oP52_62_9c_4c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', 'z11', 'x12', 'z12', 'x13', 'z13'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['17.9892', '0.20545661', '0.53249172', '0.024043899', '0.27777361', '0.94989272', '0.55104001', '0.84356719', '0.15453084', '0.70194322', '0.51004872', '0.087658262', '0.65514721', '0.047542467', '0.90405124', '0.39342334', '0.64444758', '0.16570383', '0.41614445', '0.23803766', '0.6861262', '0.99203204', '0.76768897', '0.079399004', '0.46177635', '0.16552988', '0.79899888', '0.31546431', '0.54659308'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V'] representative atom coordinates = [[0.0240439 0.25 0.27777361] [0.94989272 0.25 0.55104001] [0.84356719 0.25 0.15453084] [0.70194322 0.25 0.51004872] [0.08765826 0.25 0.65514721] [0.04754247 0.25 0.90405124] [0.39342334 0.25 0.64444758] [0.16570383 0.25 0.41614445] [0.23803766 0.25 0.6861262 ] [0.99203204 0.25 0.76768897] [0.079399 0.25 0.46177635] [0.16552988 0.25 0.79899888] [0.31546431 0.25 0.54659308]] spacegroup = 62 cell = [[17.9892, 0, 0], [0, 3.696, 0], [0, 0, 9.5791]] ========================================= Step Time Energy fmax BFGS: 0 16:02:34 -313.373287 6.589227 BFGS: 1 16:02:34 -315.899386 2.131723 BFGS: 2 16:02:34 -317.733957 3.718510 BFGS: 3 16:02:34 -317.824818 7.216950 BFGS: 4 16:02:35 -318.486665 5.234261 BFGS: 5 16:02:35 -319.644053 4.043101 BFGS: 6 16:02:35 -320.348218 5.266249 BFGS: 7 16:02:36 -320.774299 4.402721 BFGS: 8 16:02:36 -321.381902 3.857957 BFGS: 9 16:02:36 -321.785781 3.557314 BFGS: 10 16:02:36 -322.197068 2.776520 BFGS: 11 16:02:36 -322.511185 2.331205 BFGS: 12 16:02:36 -322.788973 1.195708 BFGS: 13 16:02:36 -322.995853 1.110604 BFGS: 14 16:02:36 -323.191987 1.048772 BFGS: 15 16:02:37 -323.363020 1.022548 BFGS: 16 16:02:37 -323.520776 1.048132 BFGS: 17 16:02:37 -323.678970 1.055456 BFGS: 18 16:02:37 -323.822072 1.042195 BFGS: 19 16:02:37 -323.953440 1.052367 BFGS: 20 16:02:38 -324.082861 1.055308 BFGS: 21 16:02:38 -324.206320 1.053342 BFGS: 22 16:02:39 -324.309847 1.043054 BFGS: 23 16:02:39 -324.409320 1.032831 BFGS: 24 16:02:39 -324.504464 1.023103 BFGS: 25 16:02:40 -324.596730 1.010766 BFGS: 26 16:02:40 -324.686120 0.999815 BFGS: 27 16:02:40 -324.773907 0.986176 BFGS: 28 16:02:41 -324.860192 0.973468 BFGS: 29 16:02:41 -324.944583 0.958692 BFGS: 30 16:02:41 -325.028490 0.944778 BFGS: 31 16:02:42 -325.109895 0.921917 BFGS: 32 16:02:42 -325.199219 0.907133 BFGS: 33 16:02:42 -325.284447 0.891334 BFGS: 34 16:02:42 -325.366980 0.879744 BFGS: 35 16:02:42 -325.448296 0.861829 BFGS: 36 16:02:42 -325.528188 0.849867 BFGS: 37 16:02:42 -325.607598 0.831321 BFGS: 38 16:02:42 -325.686079 0.818805 BFGS: 39 16:02:42 -325.768743 0.968094 BFGS: 40 16:02:42 -325.879845 1.085420 BFGS: 41 16:02:42 -325.993573 1.117975 BFGS: 42 16:02:42 -326.107941 1.179996 BFGS: 43 16:02:42 -326.224949 1.230139 BFGS: 44 16:02:42 -326.344264 1.362372 BFGS: 45 16:02:43 -326.641584 3.008842 BFGS: 46 16:02:43 -325.069852 8.203487 BFGS: 47 16:02:43 -326.632081 5.535015 BFGS: 48 16:02:43 -326.612527 1.273210 BFGS: 49 16:02:43 -326.715317 0.791328 BFGS: 50 16:02:43 -326.905268 1.062639 BFGS: 51 16:02:43 -327.169297 2.837913 BFGS: 52 16:02:43 -327.155092 2.604316 BFGS: 53 16:02:43 -327.347921 2.569199 BFGS: 54 16:02:43 -327.487516 1.046066 BFGS: 55 16:02:43 -327.569445 1.497196 BFGS: 56 16:02:43 -327.641749 1.455219 BFGS: 57 16:02:43 -327.701343 1.317339 BFGS: 58 16:02:43 -327.756471 0.990310 BFGS: 59 16:02:43 -327.804444 0.792102 BFGS: 60 16:02:43 -327.849449 0.689774 BFGS: 61 16:02:43 -327.892158 0.711878 BFGS: 62 16:02:44 -327.933175 0.720550 BFGS: 63 16:02:44 -327.972988 0.691381 BFGS: 64 16:02:44 -328.011346 0.686115 BFGS: 65 16:02:44 -328.048311 0.671535 BFGS: 66 16:02:44 -328.083789 0.652997 BFGS: 67 16:02:44 -328.117822 0.628709 BFGS: 68 16:02:44 -328.150566 0.602437 BFGS: 69 16:02:44 -328.181132 0.570431 BFGS: 70 16:02:44 -328.210103 0.539578 BFGS: 71 16:02:44 -328.238740 0.507765 BFGS: 72 16:02:44 -328.261282 0.456590 BFGS: 73 16:02:44 -328.282617 0.439272 BFGS: 74 16:02:44 -328.302599 0.418197 BFGS: 75 16:02:44 -328.321322 0.395076 BFGS: 76 16:02:44 -328.339002 0.368448 BFGS: 77 16:02:44 -328.355774 0.339135 BFGS: 78 16:02:45 -328.371685 0.307367 BFGS: 79 16:02:45 -328.386893 0.273717 BFGS: 80 16:02:45 -328.401424 0.276905 BFGS: 81 16:02:45 -328.415445 0.264738 BFGS: 82 16:02:45 -328.428947 0.260005 BFGS: 83 16:02:45 -328.442119 0.230877 BFGS: 84 16:02:45 -328.454899 0.227082 BFGS: 85 16:02:45 -328.467538 0.218004 BFGS: 86 16:02:45 -328.479906 0.204866 BFGS: 87 16:02:45 -328.492403 0.206159 BFGS: 88 16:02:45 -328.504901 0.209144 BFGS: 89 16:02:45 -328.518275 0.361000 BFGS: 90 16:02:45 -328.529916 0.267106 BFGS: 91 16:02:45 -328.538849 0.417028 BFGS: 92 16:02:45 -328.547232 0.228530 BFGS: 93 16:02:45 -328.554313 0.220869 BFGS: 94 16:02:45 -328.561677 0.230606 BFGS: 95 16:02:46 -328.568333 0.174076 BFGS: 96 16:02:46 -328.579928 0.247083 BFGS: 97 16:02:46 -328.587860 0.276568 BFGS: 98 16:02:46 -328.594382 0.258826 BFGS: 99 16:02:46 -328.600201 0.214303 BFGS: 100 16:02:46 -328.605624 0.151820 BFGS: 101 16:02:46 -328.610921 0.103685 BFGS: 102 16:02:46 -328.616448 0.114009 BFGS: 103 16:02:46 -328.630206 0.127880 BFGS: 104 16:02:46 -328.638096 0.135301 BFGS: 105 16:02:46 -328.644199 0.157378 BFGS: 106 16:02:46 -328.677168 0.473626 BFGS: 107 16:02:46 -328.733154 0.609580 BFGS: 108 16:02:46 -328.773487 0.897135 BFGS: 109 16:02:46 -328.859970 0.389435 BFGS: 110 16:02:47 -328.985371 1.415489 BFGS: 111 16:02:47 -329.070036 2.660908 BFGS: 112 16:02:47 -328.963652 4.543279 BFGS: 113 16:02:47 -329.137011 4.910978 BFGS: 114 16:02:47 -329.331985 2.601317 BFGS: 115 16:02:47 -329.427686 1.329739 BFGS: 116 16:02:47 -329.497871 0.882228 BFGS: 117 16:02:47 -329.614240 0.721632 BFGS: 118 16:02:47 -329.665806 0.853641 BFGS: 119 16:02:47 -329.718050 0.927373 BFGS: 120 16:02:47 -329.762594 1.111820 BFGS: 121 16:02:48 -329.814484 0.873933 BFGS: 122 16:02:48 -329.850636 1.141193 BFGS: 123 16:02:48 -329.890413 0.807935 BFGS: 124 16:02:48 -329.920438 0.781624 BFGS: 125 16:02:49 -329.947758 0.241806 BFGS: 126 16:02:49 -329.967300 0.282862 BFGS: 127 16:02:49 -329.986334 0.441476 BFGS: 128 16:02:49 -330.008856 0.531533 BFGS: 129 16:02:49 -330.024234 0.336072 BFGS: 130 16:02:49 -330.038563 0.359253 BFGS: 131 16:02:49 -330.047281 0.265093 BFGS: 132 16:02:49 -330.053972 0.166506 BFGS: 133 16:02:50 -330.065134 0.229292 BFGS: 134 16:02:50 -330.070255 0.155870 BFGS: 135 16:02:50 -330.077291 0.296532 BFGS: 136 16:02:50 -330.080672 0.278783 BFGS: 137 16:02:50 -330.082944 0.191859 BFGS: 138 16:02:50 -330.084633 0.260704 BFGS: 139 16:02:50 -330.088331 0.247021 BFGS: 140 16:02:51 -330.094579 0.291928 BFGS: 141 16:02:51 -330.097360 0.217802 BFGS: 142 16:02:51 -330.096382 0.180478 BFGS: 143 16:02:51 -330.100029 0.121423 BFGS: 144 16:02:52 -330.100230 0.205269 BFGS: 145 16:02:52 -330.102561 0.080616 BFGS: 146 16:02:52 -330.102877 0.150716 BFGS: 147 16:02:52 -330.104299 0.144269 BFGS: 148 16:02:53 -330.105066 0.095798 BFGS: 149 16:02:53 -330.105864 0.099399 BFGS: 150 16:02:53 -330.107751 0.096510 BFGS: 151 16:02:54 -330.108364 0.155455 BFGS: 152 16:02:54 -330.109619 0.080111 BFGS: 153 16:02:54 -330.110901 0.080743 BFGS: 154 16:02:55 -330.112075 0.056605 BFGS: 155 16:02:55 -330.112667 0.052675 BFGS: 156 16:02:55 -330.113393 0.046098 BFGS: 157 16:02:56 -330.114117 0.048828 BFGS: 158 16:02:56 -330.114845 0.062064 BFGS: 159 16:02:57 -330.115391 0.059744 BFGS: 160 16:02:57 -330.115779 0.041830 BFGS: 161 16:02:58 -330.116080 0.056544 BFGS: 162 16:02:58 -330.116357 0.065335 BFGS: 163 16:02:59 -330.116611 0.059478 BFGS: 164 16:02:59 -330.116840 0.040945 BFGS: 165 16:03:00 -330.117040 0.030395 BFGS: 166 16:03:00 -330.117210 0.043918 BFGS: 167 16:03:01 -330.117347 0.056616 BFGS: 168 16:03:01 -330.117449 0.050162 BFGS: 169 16:03:02 -330.117527 0.029673 BFGS: 170 16:03:02 -330.117595 0.013467 BFGS: 171 16:03:03 -330.117658 0.015823 BFGS: 172 16:03:04 -330.117707 0.013966 BFGS: 173 16:03:04 -330.117734 0.015274 BFGS: 174 16:03:05 -330.117741 0.017252 BFGS: 175 16:03:06 -330.117740 0.018363 BFGS: 176 16:03:06 -330.117744 0.018413 BFGS: 177 16:03:07 -330.117762 0.016933 BFGS: 178 16:03:07 -330.117802 0.016004 BFGS: 179 16:03:08 -330.117859 0.015357 BFGS: 180 16:03:08 -330.117926 0.016407 BFGS: 181 16:03:09 -330.117996 0.016298 BFGS: 182 16:03:10 -330.118057 0.013795 BFGS: 183 16:03:10 -330.118091 0.018099 BFGS: 184 16:03:11 -330.118099 0.019773 BFGS: 185 16:03:12 -330.118101 0.017336 BFGS: 186 16:03:12 -330.118112 0.015483 BFGS: 187 16:03:13 -330.118131 0.014510 BFGS: 188 16:03:13 -330.118153 0.014161 BFGS: 189 16:03:14 -330.118176 0.014571 BFGS: 190 16:03:14 -330.118205 0.015756 BFGS: 191 16:03:15 -330.118244 0.017810 BFGS: 192 16:03:15 -330.118294 0.020168 BFGS: 193 16:03:16 -330.118345 0.021272 BFGS: 194 16:03:16 -330.118381 0.026965 BFGS: 195 16:03:16 -330.118392 0.023765 BFGS: 196 16:03:17 -330.118395 0.019213 BFGS: 197 16:03:17 -330.118407 0.018921 BFGS: 198 16:03:18 -330.118425 0.018529 BFGS: 199 16:03:18 -330.118456 0.018916 BFGS: 200 16:03:19 -330.118501 0.026342 BFGS: 201 16:03:19 -330.118553 0.028419 BFGS: 202 16:03:20 -330.118577 0.021103 BFGS: 203 16:03:20 -330.118568 0.012404 BFGS: 204 16:03:21 -330.118557 0.012185 BFGS: 205 16:03:21 -330.118552 0.012196 BFGS: 206 16:03:22 -330.118551 0.012077 BFGS: 207 16:03:22 -330.118557 0.011814 BFGS: 208 16:03:23 -330.118565 0.012468 BFGS: 209 16:03:23 -330.118571 0.013971 BFGS: 210 16:03:24 -330.118575 0.015606 BFGS: 211 16:03:25 -330.118577 0.016566 BFGS: 212 16:03:25 -330.118579 0.018023 BFGS: 213 16:03:26 -330.118579 0.018050 BFGS: 214 16:03:26 -330.118580 0.018600 BFGS: 215 16:03:27 -330.118580 0.018919 BFGS: 216 16:03:27 -330.118581 0.019779 BFGS: 217 16:03:27 -330.118582 0.023491 BFGS: 218 16:03:27 -330.118585 0.030903 BFGS: 219 16:03:28 -330.118591 0.042445 BFGS: 220 16:03:28 -330.118606 0.060275 BFGS: 221 16:03:29 -330.118639 0.085283 BFGS: 222 16:03:29 -330.118709 0.112765 BFGS: 223 16:03:29 -330.118821 0.122126 BFGS: 224 16:03:30 -330.118931 0.085877 BFGS: 225 16:03:30 -330.118975 0.028871 BFGS: 226 16:03:30 -330.118976 0.002856 BFGS: 227 16:03:31 -330.118975 0.000237 BFGS: 228 16:03:31 -330.118974 0.000046 BFGS: 229 16:03:31 -330.118974 0.000002 BFGS: 230 16:03:32 -330.118974 0.000001 BFGS: 231 16:03:32 -330.118974 0.000001 BFGS: 232 16:03:32 -330.118974 0.000000 BFGS: 233 16:03:33 -330.118974 0.000000 BFGS: 234 16:03:33 -330.118974 0.000000 BFGS: 235 16:03:34 -330.118974 0.000000 BFGS: 236 16:03:34 -330.118974 0.000000 BFGS: 237 16:03:34 -330.118974 0.000000 BFGS: 238 16:03:35 -330.118974 0.000000 BFGS: 239 16:03:35 -330.118974 0.000000 BFGS: 240 16:03:35 -330.118974 0.000000 BFGS: 241 16:03:36 -330.118974 0.000000 BFGS: 242 16:03:36 -330.118974 0.000000 BFGS: 243 16:03:36 -330.118974 0.000000 BFGS: 244 16:03:37 -330.118974 0.000000 BFGS: 245 16:03:37 -330.118974 0.000000 BFGS: 246 16:03:37 -330.118974 0.000000 BFGS: 247 16:03:37 -330.118975 0.000000 BFGS: 248 16:03:38 -330.118974 0.000000 BFGS: 249 16:03:38 -330.118974 0.000000 BFGS: 250 16:03:38 -330.118975 0.000000 BFGS: 251 16:03:38 -330.118975 0.000000 BFGS: 252 16:03:39 -330.118974 0.000001 BFGS: 253 16:03:39 -330.118974 0.000001 BFGS: 254 16:03:39 -330.118974 0.000000 BFGS: 255 16:03:39 -330.118975 0.000000 BFGS: 256 16:03:40 -330.118974 0.000000 BFGS: 257 16:03:40 -330.118974 0.000000 BFGS: 258 16:03:40 -330.118974 0.000000 BFGS: 259 16:03:41 -330.118974 0.000000 BFGS: 260 16:03:41 -330.118975 0.000000 BFGS: 261 16:03:41 -330.118974 0.000000 BFGS: 262 16:03:41 -330.118975 0.000000 BFGS: 263 16:03:41 -330.118974 0.000000 BFGS: 264 16:03:42 -330.118974 0.000000 BFGS: 265 16:03:42 -330.118975 0.000000 BFGS: 266 16:03:42 -330.118974 0.000000 BFGS: 267 16:03:42 -330.118974 0.000000 BFGS: 268 16:03:43 -330.118974 0.000000 BFGS: 269 16:03:43 -330.118974 0.000000 BFGS: 270 16:03:43 -330.118975 0.000000 BFGS: 271 16:03:43 -330.118974 0.000001 BFGS: 272 16:03:43 -330.118974 0.000000 BFGS: 273 16:03:43 -330.118975 0.000000 BFGS: 274 16:03:43 -330.118974 0.000000 BFGS: 275 16:03:43 -330.118974 0.000000 BFGS: 276 16:03:43 -330.118974 0.000001 BFGS: 277 16:03:44 -330.118974 0.000000 BFGS: 278 16:03:44 -330.118974 0.000000 BFGS: 279 16:03:44 -330.118974 0.000000 BFGS: 280 16:03:44 -330.118974 0.000000 BFGS: 281 16:03:44 -330.118974 0.000000 BFGS: 282 16:03:44 -330.118975 0.000000 BFGS: 283 16:03:44 -330.118974 0.000000 BFGS: 284 16:03:44 -330.118974 0.000000 BFGS: 285 16:03:45 -330.118974 0.000000 BFGS: 286 16:03:45 -330.118974 0.000000 BFGS: 287 16:03:45 -330.118974 0.000000 BFGS: 288 16:03:45 -330.118974 0.000000 BFGS: 289 16:03:46 -330.118975 0.000000 BFGS: 290 16:03:46 -330.118974 0.000000 BFGS: 291 16:03:46 -330.118974 0.000000 BFGS: 292 16:03:46 -330.118974 0.000000 BFGS: 293 16:03:47 -330.118975 0.000000 BFGS: 294 16:03:47 -330.118974 0.000000 BFGS: 295 16:03:47 -330.118974 0.000000 BFGS: 296 16:03:48 -330.118974 0.000000 BFGS: 297 16:03:48 -330.118974 0.000000 BFGS: 298 16:03:48 -330.118974 0.000000 BFGS: 299 16:03:49 -330.118975 0.000000 BFGS: 300 16:03:49 -330.118975 0.000000 BFGS: 301 16:03:49 -330.118974 0.000000 BFGS: 302 16:03:50 -330.118974 0.000000 BFGS: 303 16:03:50 -330.118974 0.000000 BFGS: 304 16:03:51 -330.118974 0.000000 BFGS: 305 16:03:51 -330.118974 0.000000 BFGS: 306 16:03:51 -330.118974 0.000000 BFGS: 307 16:03:51 -330.118974 0.000000 BFGS: 308 16:03:52 -330.118974 0.000000 BFGS: 309 16:03:52 -330.118975 0.000000 BFGS: 310 16:03:52 -330.118974 0.000000 BFGS: 311 16:03:53 -330.118974 0.000000 BFGS: 312 16:03:53 -330.118974 0.000000 BFGS: 313 16:03:53 -330.118974 0.000000 BFGS: 314 16:03:53 -330.118974 0.000000 BFGS: 315 16:03:54 -330.118974 0.000000 BFGS: 316 16:03:54 -330.118974 0.000000 BFGS: 317 16:03:54 -330.118974 0.000000 BFGS: 318 16:03:54 -330.118974 0.000000 BFGS: 319 16:03:55 -330.118974 0.000000 BFGS: 320 16:03:55 -330.118974 0.000000 BFGS: 321 16:03:55 -330.118974 0.000000 BFGS: 322 16:03:56 -330.118975 0.000000 BFGS: 323 16:03:56 -330.118974 0.000000 BFGS: 324 16:03:56 -330.118974 0.000001 BFGS: 325 16:03:56 -330.118975 0.000000 BFGS: 326 16:03:56 -330.118975 0.000000 BFGS: 327 16:03:57 -330.118974 0.000000 BFGS: 328 16:03:57 -330.118974 0.000000 BFGS: 329 16:03:57 -330.118974 0.000000 BFGS: 330 16:03:58 -330.118974 0.000000 BFGS: 331 16:03:58 -330.118975 0.000000 BFGS: 332 16:03:58 -330.118974 0.000000 BFGS: 333 16:03:58 -330.118974 0.000000 BFGS: 334 16:03:59 -330.118974 0.000000 BFGS: 335 16:03:59 -330.118974 0.000000 BFGS: 336 16:03:59 -330.118975 0.000000 BFGS: 337 16:03:59 -330.118974 0.000000 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BFGS: 763 16:05:02 -330.118974 0.000000 BFGS: 764 16:05:02 -330.118974 0.000000 BFGS: 765 16:05:02 -330.118974 0.000000 BFGS: 766 16:05:02 -330.118974 0.000000 BFGS: 767 16:05:02 -330.118975 0.000000 BFGS: 768 16:05:02 -330.118975 0.000000 BFGS: 769 16:05:02 -330.118974 0.000000 BFGS: 770 16:05:02 -330.118974 0.000000 BFGS: 771 16:05:03 -330.118974 0.000000 BFGS: 772 16:05:03 -330.118974 0.000000 BFGS: 773 16:05:03 -330.118974 0.000000 BFGS: 774 16:05:03 -330.118974 0.000000 BFGS: 775 16:05:03 -330.118974 0.000000 BFGS: 776 16:05:03 -330.118974 0.000000 BFGS: 777 16:05:03 -330.118975 0.000000 BFGS: 778 16:05:03 -330.118975 0.000000 BFGS: 779 16:05:03 -330.118974 0.000000 BFGS: 780 16:05:03 -330.118974 0.000000 BFGS: 781 16:05:03 -330.118974 0.000000 BFGS: 782 16:05:03 -330.118974 0.000000 BFGS: 783 16:05:03 -330.118975 0.000000 BFGS: 784 16:05:03 -330.118974 0.000000 BFGS: 785 16:05:03 -330.118974 0.000000 BFGS: 786 16:05:03 -330.118974 0.000000 BFGS: 787 16:05:03 -330.118974 0.000000 BFGS: 788 16:05:04 -330.118974 0.000000 BFGS: 789 16:05:04 -330.118974 0.000000 BFGS: 790 16:05:04 -330.118974 0.000000 BFGS: 791 16:05:04 -330.118974 0.000000 BFGS: 792 16:05:04 -330.118974 0.000000 BFGS: 793 16:05:04 -330.118974 0.000000 BFGS: 794 16:05:04 -330.118974 0.000000 BFGS: 795 16:05:04 -330.118974 0.000000 BFGS: 796 16:05:04 -330.118974 0.000000 BFGS: 797 16:05:04 -330.118975 0.000000 BFGS: 798 16:05:04 -330.118975 0.000000 BFGS: 799 16:05:04 -330.118975 0.000000 BFGS: 800 16:05:04 -330.118974 0.000000 BFGS: 801 16:05:04 -330.118974 0.000000 BFGS: 802 16:05:04 -330.118974 0.000000 BFGS: 803 16:05:04 -330.118974 0.000000 BFGS: 804 16:05:04 -330.118974 0.000000 BFGS: 805 16:05:04 -330.118974 0.000000 BFGS: 806 16:05:04 -330.118975 0.000000 BFGS: 807 16:05:05 -330.118974 0.000000 BFGS: 808 16:05:05 -330.118974 0.000000 BFGS: 809 16:05:05 -330.118975 0.000000 BFGS: 810 16:05:05 -330.118975 0.000000 BFGS: 811 16:05:05 -330.118974 0.000000 BFGS: 812 16:05:05 -330.118974 0.000000 BFGS: 813 16:05:05 -330.118974 0.000000 BFGS: 814 16:05:05 -330.118974 0.000000 BFGS: 815 16:05:05 -330.118974 0.000000 BFGS: 816 16:05:05 -330.118974 0.000000 BFGS: 817 16:05:05 -330.118974 0.000000 BFGS: 818 16:05:05 -330.118975 0.000000 BFGS: 819 16:05:05 -330.118974 0.000000 BFGS: 820 16:05:06 -330.118975 0.000000 BFGS: 821 16:05:06 -330.118974 0.000000 BFGS: 822 16:05:06 -330.118974 0.000000 BFGS: 823 16:05:06 -330.118974 0.000000 BFGS: 824 16:05:06 -330.118974 0.000000 BFGS: 825 16:05:06 -330.118974 0.000000 BFGS: 826 16:05:06 -330.118974 0.000000 BFGS: 827 16:05:06 -330.118974 0.000000 BFGS: 828 16:05:06 -330.118974 0.000000 BFGS: 829 16:05:06 -330.118974 0.000000 BFGS: 830 16:05:06 -330.118974 0.000000 BFGS: 831 16:05:06 -330.118974 0.000000 BFGS: 832 16:05:06 -330.118975 0.000000 BFGS: 833 16:05:07 -330.118974 0.000000 BFGS: 834 16:05:07 -330.118974 0.000000 BFGS: 835 16:05:07 -330.118974 0.000000 BFGS: 836 16:05:07 -330.118974 0.000000 BFGS: 837 16:05:07 -330.118974 0.000000 Minimization converged after 837 steps. Maximum force component: 8.185730761391709e-09 eV/Angstrom Maximum stress component: 1.5395719893412336e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[0.03220157 0.25 0.31510382] [0.46779843 0.75 0.81510382] [0.96779843 0.75 0.68489618] [0.53220157 0.25 0.18489618] [0.93697126 0.25 0.49447353] [0.56302874 0.75 0.99447353] [0.06302874 0.75 0.50552647] [0.43697126 0.25 0.00552647] [0.84314168 0.25 0.12344687] [0.65685832 0.75 0.62344687] [0.15685832 0.75 0.87655313] [0.34314168 0.25 0.37655313] [0.67922274 0.25 0.48367126] [0.82077726 0.75 0.98367126] [0.32077726 0.75 0.51632874] [0.17922274 0.25 0.01632874] [0.08433576 0.25 0.68512156] [0.41566424 0.75 0.18512156] [0.91566424 0.75 0.31487844] [0.58433576 0.25 0.81487844] [0.01436514 0.25 0.91138199] [0.48563486 0.75 0.41138199] [0.98563486 0.75 0.08861801] [0.51436514 0.25 0.58861801] [0.3906101 0.25 0.71699466] [0.1093899 0.75 0.21699466] [0.6093899 0.75 0.28300534] [0.8906101 0.25 0.78300534] [0.16976794 0.25 0.44381633] [0.33023206 0.75 0.94381633] [0.83023206 0.75 0.55618367] [0.66976794 0.25 0.05618367] [0.23865591 0.25 0.69400317] [0.26134409 0.75 0.19400317] [0.76134409 0.75 0.30599683] [0.73865591 0.25 0.80599683] [0.9915442 0.25 0.76726293] [0.5084558 0.75 0.26726293] [0.0084558 0.75 0.23273707] [0.4915442 0.25 0.73273707] [0.09327809 0.25 0.48198529] [0.40672191 0.75 0.98198529] [0.90672191 0.75 0.51801471] [0.59327809 0.25 0.01801471] [0.16621087 0.25 0.79707239] [0.33378913 0.75 0.29707239] [0.83378913 0.75 0.20292761] [0.66621087 0.25 0.70292761] [0.32463351 0.25 0.60012961] [0.17536649 0.75 0.10012961] [0.67536649 0.75 0.39987039] [0.82463351 0.25 0.89987039]] cellpar = Cell([[18.847559108334956, -9.825125107067425e-36, 0.0], [2.673476088186876e-36, 3.332671121386135, 0.0], [0.0, 0.0, 9.763122992448867]]) forces = [[ 5.51051534e-10 -6.57253489e-31 -2.91390209e-09] [-5.51051534e-10 3.28626745e-31 -2.91390209e-09] [-5.51051534e-10 1.31450698e-30 2.91390209e-09] [ 5.51051534e-10 -3.28626745e-31 2.91390209e-09] [-2.48145405e-09 6.57253489e-31 1.41501515e-09] [ 2.48145405e-09 -8.21566862e-31 1.41501515e-09] [ 2.48145405e-09 -9.44801891e-31 -1.41501515e-09] [-2.48145405e-09 6.57253489e-31 -1.41501515e-09] [-3.33009270e-09 -1.64313372e-30 3.15003842e-09] [ 3.33009270e-09 -6.57253489e-31 3.15003842e-09] [ 3.33009270e-09 1.97176047e-30 -3.15003842e-09] [-3.33009270e-09 6.57253489e-31 -3.15003842e-09] [ 2.19348737e-09 -1.31450698e-30 -4.20989460e-10] [-2.19348737e-09 -1.31450698e-30 -4.20989460e-10] [-2.19348737e-09 2.62901396e-30 4.20989460e-10] [ 2.19348737e-09 -1.31450698e-30 4.20989460e-10] [ 4.23991957e-09 -8.21566862e-32 4.25777513e-09] [-4.23991957e-09 -8.21566862e-32 4.25777513e-09] [-4.23991957e-09 -4.10783431e-32 -4.25777513e-09] [ 4.23991957e-09 -1.09716082e-31 -4.25777513e-09] [-3.57379316e-10 1.86299800e-46 -4.19180390e-09] [ 3.57379316e-10 -1.86299800e-46 -4.19180390e-09] [ 3.57379316e-10 -1.86299800e-46 4.19180390e-09] [-3.57379316e-10 1.86299800e-46 4.19180390e-09] [-1.77793877e-09 9.26829343e-46 -2.20902488e-09] [ 1.77793877e-09 -9.26829343e-46 -2.20902488e-09] [ 1.77793877e-09 -9.26829343e-46 2.20902488e-09] [-1.77793877e-09 9.26829343e-46 2.20902488e-09] [ 2.27077605e-09 -1.18374261e-45 2.36927875e-10] [-2.27077605e-09 -5.13479289e-33 2.36927875e-10] [-2.27077605e-09 1.18374261e-45 -2.36927875e-10] [ 2.27077605e-09 5.13479289e-33 -2.36927875e-10] [-6.28917828e-10 4.10783431e-32 8.30558735e-10] [ 6.28917828e-10 -3.27851278e-46 8.30558735e-10] [ 6.28917828e-10 -4.10783431e-32 -8.30558735e-10] [-6.28917828e-10 6.16175146e-32 -8.30558735e-10] [ 2.99333267e-09 -1.56040725e-45 -4.74919917e-10] [-2.99333267e-09 1.56040725e-45 -4.74919917e-10] [-2.99333267e-09 -6.57253489e-31 4.74919917e-10] [ 2.99333267e-09 -6.57253489e-31 4.74919917e-10] [-6.36290190e-09 -1.31450698e-30 3.50050081e-09] [ 6.36290190e-09 -3.28626745e-31 3.50050081e-09] [ 6.36290190e-09 -6.57253489e-31 -3.50050081e-09] [-6.36290190e-09 3.28626745e-31 -3.50050081e-09] [-8.18573076e-09 -6.57253489e-31 2.02885203e-09] [ 8.18573076e-09 6.57253489e-31 2.02885203e-09] [ 8.18573076e-09 -4.26717478e-45 -2.02885203e-09] [-8.18573076e-09 -6.57253489e-31 -2.02885203e-09] [ 5.69505461e-09 1.97176047e-30 -8.36320393e-10] [-5.69505461e-09 -6.57253489e-31 -8.36320393e-10] [-5.69505461e-09 -3.28626745e-31 8.36320393e-10] [ 5.69505461e-09 1.97176047e-30 8.36320393e-10]] stress = [ 1.32488404e-10 9.15878710e-11 1.53957199e-10 0.00000000e+00 0.00000000e+00 -2.51178728e-32] energy per atom = -6.274308414183536 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0