element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC96_21_2ehk6l_4l Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y3', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['20.3784', '0.83007989', '0.25542241', '0.10052144', '0.29936007', '0.20911845', '0.47549265', '0.18577203', '0.35693994', '0.19589233', '0.1956713', '0.37562991', '0.69595622', '0.12009439', '0.26306378', '0.50190587', '0.085462652', '0.14583802', '0.18232417', '0.097615551', '0.11893344', '0.68122464', '0.69991583', '0.60249463', '0.99521255', '0.18840254', '0.31083145', '0.46832427', '0.076141402', '0.18385106', '0.4667168', '0.62107522', '0.59200047', '0.96565829', '0.77895269', '0.5922375', '0.97149323'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.10052144 0. 0. ] [0.29936007 0. 0. ] [0. 0.20911845 0.5 ] [0.25 0.25 0.47549265] [0.68577203 0.85693994 0.19589233] [0.6956713 0.87562991 0.69595622] [0.62009439 0.76306378 0.50190587] [0.58546265 0.64583802 0.18232417] [0.59761555 0.61893344 0.68122464] [0.19991583 0.10249463 0.99521255] [0.68840254 0.81083145 0.46832427] [0.5761414 0.68385106 0.4667168 ] [0.12107522 0.09200047 0.96565829] [0.27895269 0.0922375 0.97149323]] spacegroup = 21 cell = [[20.3784, 0, 0], [0, 16.9157, 0], [0, 0, 5.2051]] ========================================= Step Time Energy fmax BFGS: 0 15:07:39 -624.589207 1.124038 BFGS: 1 15:07:39 -624.727305 0.593063 BFGS: 2 15:07:39 -624.844274 0.372915 BFGS: 3 15:07:40 -625.106665 0.297505 BFGS: 4 15:07:40 -625.145190 0.172876 BFGS: 5 15:07:40 -625.184201 0.175271 BFGS: 6 15:07:41 -625.220543 0.217054 BFGS: 7 15:07:41 -625.281367 0.291727 BFGS: 8 15:07:41 -625.330493 0.305193 BFGS: 9 15:07:42 -625.358994 0.220632 BFGS: 10 15:07:42 -625.390110 0.261816 BFGS: 11 15:07:42 -625.402034 0.260226 BFGS: 12 15:07:42 -625.441069 0.278589 BFGS: 13 15:07:42 -625.469546 0.310506 BFGS: 14 15:07:42 -625.498443 0.336163 BFGS: 15 15:07:42 -625.529100 0.355203 BFGS: 16 15:07:42 -625.562469 0.368899 BFGS: 17 15:07:42 -625.597792 0.378206 BFGS: 18 15:07:42 -625.634282 0.383447 BFGS: 19 15:07:43 -625.671877 0.390527 BFGS: 20 15:07:43 -625.708886 0.393781 BFGS: 21 15:07:43 -625.746650 0.402403 BFGS: 22 15:07:43 -625.783038 0.409341 BFGS: 23 15:07:43 -625.818850 0.414888 BFGS: 24 15:07:43 -625.853709 0.419613 BFGS: 25 15:07:43 -625.887961 0.423302 BFGS: 26 15:07:43 -625.921421 0.426347 BFGS: 27 15:07:44 -625.954274 0.428533 BFGS: 28 15:07:44 -625.986416 0.430056 BFGS: 29 15:07:44 -626.017948 0.430453 BFGS: 30 15:07:44 -626.048730 0.425934 BFGS: 31 15:07:44 -626.078399 0.424778 BFGS: 32 15:07:44 -626.107914 0.427188 BFGS: 33 15:07:44 -626.137010 0.428330 BFGS: 34 15:07:45 -626.165569 0.429456 BFGS: 35 15:07:45 -626.193844 0.429836 BFGS: 36 15:07:45 -626.221675 0.429617 BFGS: 37 15:07:45 -626.249334 0.424167 BFGS: 38 15:07:45 -626.277107 0.424229 BFGS: 39 15:07:46 -626.303918 0.424751 BFGS: 40 15:07:46 -626.331001 0.423826 BFGS: 41 15:07:46 -626.356874 0.423724 BFGS: 42 15:07:46 -626.383179 0.422715 BFGS: 43 15:07:47 -626.408471 0.420022 BFGS: 44 15:07:47 -626.433577 0.417733 BFGS: 45 15:07:47 -626.458500 0.417651 BFGS: 46 15:07:47 -626.483336 0.414985 BFGS: 47 15:07:47 -626.507869 0.414372 BFGS: 48 15:07:48 -626.532397 0.411797 BFGS: 49 15:07:48 -626.556617 0.410452 BFGS: 50 15:07:49 -626.580841 0.407904 BFGS: 51 15:07:49 -626.604791 0.406034 BFGS: 52 15:07:49 -626.628752 0.403367 BFGS: 53 15:07:50 -626.652465 0.401131 BFGS: 54 15:07:50 -626.676214 0.398280 BFGS: 55 15:07:50 -626.699726 0.395771 BFGS: 56 15:07:50 -626.723317 0.392711 BFGS: 57 15:07:51 -626.746659 0.389990 BFGS: 58 15:07:52 -626.770440 0.393943 BFGS: 59 15:07:54 -626.793940 0.389364 BFGS: 60 15:07:54 -626.816553 0.386281 BFGS: 61 15:07:55 -626.839843 0.382486 BFGS: 62 15:07:56 -626.862321 0.379263 BFGS: 63 15:07:56 -626.885533 0.375332 BFGS: 64 15:07:57 -626.907958 0.371859 BFGS: 65 15:07:58 -626.931069 0.367806 BFGS: 66 15:07:58 -626.953534 0.364076 BFGS: 67 15:07:58 -626.976547 0.359865 BFGS: 68 15:07:58 -626.999104 0.355940 BFGS: 69 15:07:59 -627.022036 0.351468 BFGS: 70 15:07:59 -627.044720 0.347475 BFGS: 71 15:08:00 -627.067546 0.342578 BFGS: 72 15:08:01 -627.090397 0.338666 BFGS: 73 15:08:02 -627.113063 0.333303 BFGS: 74 15:08:02 -627.136052 0.329312 BFGS: 75 15:08:03 -627.158650 0.323782 BFGS: 76 15:08:03 -627.181684 0.319470 BFGS: 77 15:08:03 -627.204311 0.313823 BFGS: 78 15:08:03 -627.227377 0.309303 BFGS: 79 15:08:04 -627.250021 0.303390 BFGS: 80 15:08:04 -627.273105 0.298813 BFGS: 81 15:08:05 -627.295756 0.293520 BFGS: 82 15:08:05 -627.318781 0.287910 BFGS: 83 15:08:06 -627.341481 0.284573 BFGS: 84 15:08:06 -627.364364 0.279152 BFGS: 85 15:08:07 -627.387137 0.275097 BFGS: 86 15:08:08 -627.409823 0.270102 BFGS: 87 15:08:08 -627.432682 0.264894 BFGS: 88 15:08:09 -627.454993 0.260665 BFGS: 89 15:08:09 -627.477991 0.252940 BFGS: 90 15:08:09 -627.499710 0.251142 BFGS: 91 15:08:10 -627.522416 0.239423 BFGS: 92 15:08:10 -627.544210 0.240668 BFGS: 93 15:08:10 -627.566109 0.236755 BFGS: 94 15:08:11 -627.588515 0.230259 BFGS: 95 15:08:11 -627.610616 0.226194 BFGS: 96 15:08:12 -627.633065 0.220123 BFGS: 97 15:08:12 -627.655415 0.215607 BFGS: 98 15:08:13 -627.677957 0.209928 BFGS: 99 15:08:13 -627.700565 0.204902 BFGS: 100 15:08:13 -627.723238 0.199360 BFGS: 101 15:08:13 -627.746088 0.193869 BFGS: 102 15:08:14 -627.768880 0.188376 BFGS: 103 15:08:14 -627.791959 0.182420 BFGS: 104 15:08:14 -627.814817 0.178895 BFGS: 105 15:08:15 -627.838131 0.177923 BFGS: 106 15:08:15 -627.860977 0.175711 BFGS: 107 15:08:15 -627.884530 0.174802 BFGS: 108 15:08:15 -627.907325 0.172932 BFGS: 109 15:08:16 -627.931039 0.174080 BFGS: 110 15:08:16 -627.953951 0.172836 BFGS: 111 15:08:17 -627.977728 0.173329 BFGS: 112 15:08:17 -628.001251 0.171767 BFGS: 113 15:08:17 -628.025398 0.170823 BFGS: 114 15:08:18 -628.047390 0.172535 BFGS: 115 15:08:18 -628.070737 0.170012 BFGS: 116 15:08:18 -628.093373 0.168022 BFGS: 117 15:08:19 -628.116481 0.168256 BFGS: 118 15:08:19 -628.138818 0.169273 BFGS: 119 15:08:19 -628.161199 0.171268 BFGS: 120 15:08:20 -628.182885 0.172060 BFGS: 121 15:08:20 -628.205053 0.331265 BFGS: 122 15:08:20 -627.681227 10.463606 BFGS: 123 15:08:21 -628.252247 1.041730 BFGS: 124 15:08:21 -628.151899 2.999618 BFGS: 125 15:08:21 -628.325670 0.389545 BFGS: 126 15:08:21 -628.370468 0.632244 BFGS: 127 15:08:21 -628.425017 1.253483 BFGS: 128 15:08:21 -628.487927 0.688309 BFGS: 129 15:08:22 -628.514354 1.024289 BFGS: 130 15:08:22 -628.534891 1.238305 BFGS: 131 15:08:22 -628.561384 0.810938 BFGS: 132 15:08:22 -628.585157 0.175838 BFGS: 133 15:08:23 -628.602188 0.561952 BFGS: 134 15:08:23 -628.622418 0.552987 BFGS: 135 15:08:23 -628.636693 0.421291 BFGS: 136 15:08:23 -628.651149 0.184492 BFGS: 137 15:08:23 -628.662837 0.206126 BFGS: 138 15:08:23 -628.674074 0.218824 BFGS: 139 15:08:24 -628.680781 0.190384 BFGS: 140 15:08:24 -628.685027 0.112824 BFGS: 141 15:08:24 -628.688303 0.088895 BFGS: 142 15:08:24 -628.691159 0.188833 BFGS: 143 15:08:24 -628.694313 0.208223 BFGS: 144 15:08:25 -628.696743 0.115795 BFGS: 145 15:08:25 -628.698378 0.056204 BFGS: 146 15:08:25 -628.699814 0.097075 BFGS: 147 15:08:25 -628.700996 0.117410 BFGS: 148 15:08:26 -628.701779 0.088362 BFGS: 149 15:08:26 -628.702125 0.033948 BFGS: 150 15:08:26 -628.702267 0.048664 BFGS: 151 15:08:26 -628.702452 0.076347 BFGS: 152 15:08:26 -628.702775 0.075537 BFGS: 153 15:08:27 -628.703226 0.041606 BFGS: 154 15:08:27 -628.703792 0.035014 BFGS: 155 15:08:27 -628.704520 0.077066 BFGS: 156 15:08:27 -628.705412 0.109282 BFGS: 157 15:08:28 -628.706298 0.102010 BFGS: 158 15:08:28 -628.706955 0.048036 BFGS: 159 15:08:28 -628.707394 0.033429 BFGS: 160 15:08:29 -628.707869 0.084790 BFGS: 161 15:08:29 -628.708638 0.118714 BFGS: 162 15:08:30 -628.709707 0.118927 BFGS: 163 15:08:30 -628.710781 0.063133 BFGS: 164 15:08:30 -628.711559 0.038582 BFGS: 165 15:08:31 -628.712043 0.068124 BFGS: 166 15:08:31 -628.712352 0.063614 BFGS: 167 15:08:31 -628.712591 0.036829 BFGS: 168 15:08:32 -628.712843 0.037307 BFGS: 169 15:08:32 -628.713201 0.058382 BFGS: 170 15:08:33 -628.713717 0.067268 BFGS: 171 15:08:33 -628.714364 0.044998 BFGS: 172 15:08:33 -628.715109 0.038967 BFGS: 173 15:08:34 -628.715962 0.056994 BFGS: 174 15:08:34 -628.716862 0.072768 BFGS: 175 15:08:34 -628.717613 0.062394 BFGS: 176 15:08:35 -628.718073 0.027114 BFGS: 177 15:08:35 -628.718343 0.031077 BFGS: 178 15:08:36 -628.718607 0.039026 BFGS: 179 15:08:36 -628.718931 0.027068 BFGS: 180 15:08:36 -628.719299 0.022984 BFGS: 181 15:08:37 -628.719738 0.030645 BFGS: 182 15:08:37 -628.721418 0.051047 BFGS: 183 15:08:38 -628.721869 0.049900 BFGS: 184 15:08:38 -628.722296 0.027744 BFGS: 185 15:08:38 -628.722648 0.018989 BFGS: 186 15:08:39 -628.723033 0.042644 BFGS: 187 15:08:39 -628.723640 0.050050 BFGS: 188 15:08:39 -628.724343 0.030934 BFGS: 189 15:08:40 -628.724921 0.021867 BFGS: 190 15:08:40 -628.725263 0.020632 BFGS: 191 15:08:41 -628.725449 0.025054 BFGS: 192 15:08:41 -628.725523 0.017051 BFGS: 193 15:08:41 -628.725524 0.017643 BFGS: 194 15:08:42 -628.725513 0.017895 BFGS: 195 15:08:42 -628.725523 0.021130 BFGS: 196 15:08:43 -628.725568 0.016670 BFGS: 197 15:08:43 -628.725643 0.015179 BFGS: 198 15:08:43 -628.725724 0.016117 BFGS: 199 15:08:44 -628.725793 0.023347 BFGS: 200 15:08:44 -628.725837 0.019526 BFGS: 201 15:08:44 -628.725853 0.014918 BFGS: 202 15:08:45 -628.725857 0.015813 BFGS: 203 15:08:45 -628.725868 0.027348 BFGS: 204 15:08:45 -628.725906 0.042642 BFGS: 205 15:08:45 -628.725987 0.045137 BFGS: 206 15:08:46 -628.724930 0.026595 BFGS: 207 15:08:46 -628.726206 0.009520 BFGS: 208 15:08:46 -628.725126 0.013823 BFGS: 209 15:08:47 -628.725679 0.020938 BFGS: 210 15:08:47 -628.725752 0.023481 BFGS: 211 15:08:47 -628.726441 0.018753 BFGS: 212 15:08:47 -628.726088 0.009408 BFGS: 213 15:08:47 -628.726332 0.015170 BFGS: 214 15:08:48 -628.726331 0.019559 BFGS: 215 15:08:48 -628.726372 0.016767 BFGS: 216 15:08:48 -628.726440 0.011052 BFGS: 217 15:08:48 -628.726508 0.009663 BFGS: 218 15:08:49 -628.726551 0.008794 BFGS: 219 15:08:49 -628.726590 0.009188 BFGS: 220 15:08:49 -628.726638 0.008895 BFGS: 221 15:08:49 -628.725558 0.022010 BFGS: 222 15:08:49 -628.725679 0.024420 BFGS: 223 15:08:49 -628.727165 0.029284 BFGS: 224 15:08:50 -628.727349 0.023798 BFGS: 225 15:08:50 -628.727516 0.007906 BFGS: 226 15:08:50 -628.727558 0.001699 BFGS: 227 15:08:51 -628.727573 0.001524 BFGS: 228 15:08:51 -628.727584 0.001997 BFGS: 229 15:08:51 -628.727591 0.001219 BFGS: 230 15:08:51 -628.727592 0.000321 BFGS: 231 15:08:51 -628.727591 0.000035 BFGS: 232 15:08:51 -628.727591 0.000013 BFGS: 233 15:08:51 -628.727591 0.000002 BFGS: 234 15:08:51 -628.727591 0.000001 BFGS: 235 15:08:51 -628.727591 0.000001 BFGS: 236 15:08:52 -628.727591 0.000001 BFGS: 237 15:08:52 -628.727591 0.000001 BFGS: 238 15:08:52 -628.727591 0.000000 BFGS: 239 15:08:52 -628.727591 0.000033 BFGS: 240 15:08:52 -628.727591 0.000038 BFGS: 241 15:08:52 -628.727591 0.000001 BFGS: 242 15:08:52 -628.727591 0.000033 BFGS: 243 15:08:52 -628.727591 0.000033 BFGS: 244 15:08:53 -628.727591 0.000032 BFGS: 245 15:08:53 -628.727591 0.000031 BFGS: 246 15:08:53 -628.727591 0.000032 BFGS: 247 15:08:53 -628.727591 0.000032 BFGS: 248 15:08:53 -628.727591 0.000033 BFGS: 249 15:08:53 -628.727591 0.000031 BFGS: 250 15:08:53 -628.727591 0.000012 BFGS: 251 15:08:53 -628.727591 0.000005 BFGS: 252 15:08:54 -628.727591 0.000001 BFGS: 253 15:08:54 -628.727591 0.000002 BFGS: 254 15:08:54 -628.727591 0.000008 BFGS: 255 15:08:54 -628.727591 0.000002 BFGS: 256 15:08:54 -628.727591 0.000002 BFGS: 257 15:08:54 -628.727591 0.000000 BFGS: 258 15:08:54 -628.727591 0.000001 BFGS: 259 15:08:54 -628.727591 0.000001 BFGS: 260 15:08:54 -628.727591 0.000001 BFGS: 261 15:08:54 -628.727591 0.000000 BFGS: 262 15:08:54 -628.727591 0.000001 BFGS: 263 15:08:54 -628.727591 0.000009 BFGS: 264 15:08:55 -628.727591 0.000001 BFGS: 265 15:08:55 -628.727591 0.000000 BFGS: 266 15:08:55 -628.727591 0.000001 BFGS: 267 15:08:55 -628.727591 0.000001 BFGS: 268 15:08:55 -628.727591 0.000001 BFGS: 269 15:08:55 -628.727591 0.000000 BFGS: 270 15:08:55 -628.727591 0.000001 BFGS: 271 15:08:55 -628.727591 0.000001 BFGS: 272 15:08:55 -628.727591 0.000000 BFGS: 273 15:08:55 -628.727591 0.000001 BFGS: 274 15:08:55 -628.727591 0.000001 BFGS: 275 15:08:56 -628.727591 0.000001 BFGS: 276 15:08:56 -628.727591 0.000001 BFGS: 277 15:08:56 -628.727591 0.000001 BFGS: 278 15:08:56 -628.727591 0.000001 BFGS: 279 15:08:56 -628.727591 0.000000 BFGS: 280 15:08:56 -628.727591 0.000001 BFGS: 281 15:08:56 -628.727591 0.000000 BFGS: 282 15:08:56 -628.727591 0.000001 BFGS: 283 15:08:56 -628.727591 0.000001 BFGS: 284 15:08:56 -628.727591 0.000001 BFGS: 285 15:08:56 -628.727591 0.000001 BFGS: 286 15:08:56 -628.727591 0.000001 BFGS: 287 15:08:56 -628.727591 0.000000 BFGS: 288 15:08:57 -628.727591 0.000000 BFGS: 289 15:08:57 -628.727591 0.000000 BFGS: 290 15:08:57 -628.727591 0.000000 BFGS: 291 15:08:57 -628.727591 0.000000 BFGS: 292 15:08:57 -628.727591 0.000000 BFGS: 293 15:08:57 -628.727591 0.000000 BFGS: 294 15:08:57 -628.727591 0.000001 BFGS: 295 15:08:57 -628.727591 0.000001 BFGS: 296 15:08:58 -628.727591 0.000000 BFGS: 297 15:08:58 -628.727591 0.000000 BFGS: 298 15:08:58 -628.727591 0.000000 BFGS: 299 15:08:58 -628.727591 0.000000 BFGS: 300 15:08:58 -628.727591 0.000000 BFGS: 301 15:08:58 -628.727591 0.000000 BFGS: 302 15:08:58 -628.727591 0.000000 BFGS: 303 15:08:58 -628.727591 0.000000 BFGS: 304 15:08:58 -628.727591 0.000000 BFGS: 305 15:08:58 -628.727591 0.000001 BFGS: 306 15:08:59 -628.727591 0.000001 BFGS: 307 15:08:59 -628.727591 0.000001 BFGS: 308 15:08:59 -628.727591 0.000001 BFGS: 309 15:08:59 -628.727591 0.000000 BFGS: 310 15:08:59 -628.727591 0.000000 BFGS: 311 15:09:00 -628.727591 0.000001 BFGS: 312 15:09:00 -628.727591 0.000000 BFGS: 313 15:09:00 -628.727591 0.000000 BFGS: 314 15:09:00 -628.727591 0.000001 BFGS: 315 15:09:00 -628.727591 0.000000 BFGS: 316 15:09:00 -628.727591 0.000001 BFGS: 317 15:09:01 -628.727591 0.000000 BFGS: 318 15:09:01 -628.727591 0.000033 BFGS: 319 15:09:01 -628.727591 0.000002 BFGS: 320 15:09:01 -628.727591 0.000002 BFGS: 321 15:09:01 -628.727591 0.000001 BFGS: 322 15:09:01 -628.727591 0.000001 BFGS: 323 15:09:01 -628.727591 0.000032 BFGS: 324 15:09:02 -628.727591 0.000001 BFGS: 325 15:09:02 -628.727591 0.000001 BFGS: 326 15:09:02 -628.727591 0.000001 BFGS: 327 15:09:02 -628.727591 0.000001 BFGS: 328 15:09:02 -628.727591 0.000032 BFGS: 329 15:09:02 -628.727591 0.000032 BFGS: 330 15:09:03 -628.727591 0.000032 BFGS: 331 15:09:03 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2320 15:12:03 -628.727591 0.000000 BFGS: 2321 15:12:03 -628.727591 0.000001 BFGS: 2322 15:12:03 -628.727591 0.000000 BFGS: 2323 15:12:03 -628.727591 0.000000 BFGS: 2324 15:12:03 -628.727591 0.000000 BFGS: 2325 15:12:03 -628.727591 0.000000 BFGS: 2326 15:12:03 -628.727591 0.000000 BFGS: 2327 15:12:03 -628.727591 0.000000 BFGS: 2328 15:12:03 -628.727591 0.000000 BFGS: 2329 15:12:03 -628.727591 0.000000 BFGS: 2330 15:12:03 -628.727591 0.000001 BFGS: 2331 15:12:03 -628.727591 0.000000 BFGS: 2332 15:12:03 -628.727591 0.000001 BFGS: 2333 15:12:04 -628.727591 0.000000 BFGS: 2334 15:12:04 -628.727591 0.000000 BFGS: 2335 15:12:04 -628.727591 0.000000 BFGS: 2336 15:12:04 -628.727591 0.000000 BFGS: 2337 15:12:04 -628.727591 0.000000 BFGS: 2338 15:12:04 -628.727591 0.000000 BFGS: 2339 15:12:04 -628.727591 0.000000 BFGS: 2340 15:12:04 -628.727591 0.000000 BFGS: 2341 15:12:04 -628.727591 0.000000 BFGS: 2342 15:12:04 -628.727591 0.000000 BFGS: 2343 15:12:04 -628.727591 0.000000 BFGS: 2344 15:12:04 -628.727591 0.000000 BFGS: 2345 15:12:04 -628.727591 0.000000 BFGS: 2346 15:12:04 -628.727591 0.000000 BFGS: 2347 15:12:04 -628.727591 0.000000 BFGS: 2348 15:12:05 -628.727591 0.000000 BFGS: 2349 15:12:05 -628.727591 0.000000 BFGS: 2350 15:12:05 -628.727591 0.000000 BFGS: 2351 15:12:05 -628.727591 0.000000 BFGS: 2352 15:12:05 -628.727591 0.000000 BFGS: 2353 15:12:05 -628.727591 0.000000 BFGS: 2354 15:12:05 -628.727591 0.000000 BFGS: 2355 15:12:05 -628.727591 0.000000 BFGS: 2356 15:12:05 -628.727591 0.000000 BFGS: 2357 15:12:05 -628.727591 0.000000 BFGS: 2358 15:12:05 -628.727591 0.000000 BFGS: 2359 15:12:05 -628.727591 0.000001 BFGS: 2360 15:12:05 -628.727591 0.000000 BFGS: 2361 15:12:05 -628.727591 0.000000 BFGS: 2362 15:12:05 -628.727591 0.000000 BFGS: 2363 15:12:05 -628.727591 0.000000 BFGS: 2364 15:12:06 -628.727591 0.000000 BFGS: 2365 15:12:06 -628.727591 0.000001 BFGS: 2366 15:12:06 -628.727591 0.000000 BFGS: 2367 15:12:06 -628.727591 0.000000 BFGS: 2368 15:12:06 -628.727591 0.000001 BFGS: 2369 15:12:06 -628.727591 0.000000 BFGS: 2370 15:12:06 -628.727591 0.000000 BFGS: 2371 15:12:06 -628.727591 0.000000 BFGS: 2372 15:12:06 -628.727591 0.000000 BFGS: 2373 15:12:06 -628.727591 0.000000 Minimization converged after 2373 steps. Maximum force component: 4.262552056351014e-09 eV/Angstrom Maximum stress component: 5.347320949454288e-11 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[9.22068666e-02 1.84791681e-35 2.74739362e-34] [9.07793133e-01 6.55753707e-36 1.18611689e-34] [5.92206867e-01 5.00000000e-01 1.82802630e-34] [4.07793133e-01 5.00000000e-01 2.06952158e-34] [3.18375590e-01 0.00000000e+00 0.00000000e+00] [6.81624410e-01 1.44612016e-36 8.17247125e-35] [8.18375590e-01 5.00000000e-01 6.98019165e-35] [1.81624410e-01 5.00000000e-01 3.84227829e-35] [1.74337224e-16 1.84668325e-01 5.00000000e-01] [1.74337224e-16 8.15331675e-01 5.00000000e-01] [5.00000000e-01 6.84668325e-01 5.00000000e-01] [5.00000000e-01 3.15331675e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 4.71070846e-01] [7.50000000e-01 7.50000000e-01 4.71070846e-01] [7.50000000e-01 2.50000000e-01 5.28929154e-01] [2.50000000e-01 7.50000000e-01 5.28929154e-01] [6.82471404e-01 8.36518935e-01 9.65372510e-02] [3.17528596e-01 1.63481065e-01 9.65372510e-02] [3.17528596e-01 8.36518935e-01 9.03462749e-01] [6.82471404e-01 1.63481065e-01 9.03462749e-01] [1.82471404e-01 3.36518935e-01 9.65372510e-02] [8.17528596e-01 6.63481065e-01 9.65372510e-02] [8.17528596e-01 3.36518935e-01 9.03462749e-01] [1.82471404e-01 6.63481065e-01 9.03462749e-01] [7.02861259e-01 8.94209724e-01 5.95592177e-01] [2.97138741e-01 1.05790276e-01 5.95592177e-01] [2.97138741e-01 8.94209724e-01 4.04407823e-01] [7.02861259e-01 1.05790276e-01 4.04407823e-01] [2.02861259e-01 3.94209724e-01 5.95592177e-01] [7.97138741e-01 6.05790276e-01 5.95592177e-01] [7.97138741e-01 3.94209724e-01 4.04407823e-01] [2.02861259e-01 6.05790276e-01 4.04407823e-01] [6.16377495e-01 7.67218628e-01 5.04638245e-01] [3.83622505e-01 2.32781372e-01 5.04638245e-01] [3.83622505e-01 7.67218628e-01 4.95361755e-01] [6.16377495e-01 2.32781372e-01 4.95361755e-01] [1.16377495e-01 2.67218628e-01 5.04638245e-01] [8.83622505e-01 7.32781372e-01 5.04638245e-01] [8.83622505e-01 2.67218628e-01 4.95361755e-01] [1.16377495e-01 7.32781372e-01 4.95361755e-01] [5.88345148e-01 6.61299208e-01 1.03565549e-01] [4.11654852e-01 3.38700792e-01 1.03565549e-01] [4.11654852e-01 6.61299208e-01 8.96434451e-01] [5.88345148e-01 3.38700792e-01 8.96434451e-01] [8.83451481e-02 1.61299208e-01 1.03565549e-01] [9.11654852e-01 8.38700792e-01 1.03565549e-01] [9.11654852e-01 1.61299208e-01 8.96434451e-01] [8.83451481e-02 8.38700792e-01 8.96434451e-01] [6.15581080e-01 6.06590531e-01 6.01850088e-01] [3.84418920e-01 3.93409469e-01 6.01850088e-01] [3.84418920e-01 6.06590531e-01 3.98149912e-01] [6.15581080e-01 3.93409469e-01 3.98149912e-01] [1.15581080e-01 1.06590531e-01 6.01850088e-01] [8.84418920e-01 8.93409469e-01 6.01850088e-01] [8.84418920e-01 1.06590531e-01 3.98149912e-01] [1.15581080e-01 8.93409469e-01 3.98149912e-01] [2.05450251e-01 9.07654926e-02 9.95503502e-01] [7.94549749e-01 9.09234507e-01 9.95503502e-01] [7.94549749e-01 9.07654926e-02 4.49649785e-03] [2.05450251e-01 9.09234507e-01 4.49649785e-03] [7.05450251e-01 5.90765493e-01 9.95503502e-01] [2.94549749e-01 4.09234507e-01 9.95503502e-01] [2.94549749e-01 5.90765493e-01 4.49649785e-03] [7.05450251e-01 4.09234507e-01 4.49649785e-03] [6.87025962e-01 8.12207318e-01 4.16554496e-01] [3.12974038e-01 1.87792682e-01 4.16554496e-01] [3.12974038e-01 8.12207318e-01 5.83445504e-01] [6.87025962e-01 1.87792682e-01 5.83445504e-01] [1.87025962e-01 3.12207318e-01 4.16554496e-01] [8.12974038e-01 6.87792682e-01 4.16554496e-01] [8.12974038e-01 3.12207318e-01 5.83445504e-01] [1.87025962e-01 6.87792682e-01 5.83445504e-01] [5.80266615e-01 6.79887239e-01 4.25369400e-01] [4.19733385e-01 3.20112761e-01 4.25369400e-01] [4.19733385e-01 6.79887239e-01 5.74630600e-01] [5.80266615e-01 3.20112761e-01 5.74630600e-01] [8.02666149e-02 1.79887239e-01 4.25369400e-01] [9.19733385e-01 8.20112761e-01 4.25369400e-01] [9.19733385e-01 1.79887239e-01 5.74630600e-01] [8.02666149e-02 8.20112761e-01 5.74630600e-01] [1.24870627e-01 8.96199392e-02 9.25199277e-01] [8.75129373e-01 9.10380061e-01 9.25199277e-01] [8.75129373e-01 8.96199392e-02 7.48007234e-02] [1.24870627e-01 9.10380061e-01 7.48007234e-02] [6.24870627e-01 5.89619939e-01 9.25199277e-01] [3.75129373e-01 4.10380061e-01 9.25199277e-01] [3.75129373e-01 5.89619939e-01 7.48007234e-02] [6.24870627e-01 4.10380061e-01 7.48007234e-02] [2.85463890e-01 8.87926277e-02 9.16612171e-01] [7.14536110e-01 9.11207372e-01 9.16612171e-01] [7.14536110e-01 8.87926277e-02 8.33878285e-02] [2.85463890e-01 9.11207372e-01 8.33878285e-02] [7.85463890e-01 5.88792628e-01 9.16612171e-01] [2.14536110e-01 4.11207372e-01 9.16612171e-01] [2.14536110e-01 5.88792628e-01 8.33878285e-02] [7.85463890e-01 4.11207372e-01 8.33878285e-02]] cellpar = Cell([19.44463473679485, 16.03205541016783, 4.886282554658204]) forces = [[ 2.11296385e-09 0.00000000e+00 0.00000000e+00] [-2.11296385e-09 0.00000000e+00 0.00000000e+00] [ 2.11296385e-09 0.00000000e+00 0.00000000e+00] [-2.11296385e-09 0.00000000e+00 0.00000000e+00] [-1.71137101e-09 0.00000000e+00 0.00000000e+00] [ 1.71137101e-09 0.00000000e+00 0.00000000e+00] [-1.71137101e-09 0.00000000e+00 0.00000000e+00] [ 1.71137101e-09 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 -9.22847753e-10 0.00000000e+00] [ 0.00000000e+00 9.22847753e-10 0.00000000e+00] [ 0.00000000e+00 -9.22847753e-10 0.00000000e+00] [ 0.00000000e+00 9.22847753e-10 0.00000000e+00] [ 6.03158433e-24 0.00000000e+00 3.29397609e-09] [-6.03158433e-24 -1.65767568e-24 3.29397609e-09] [ 3.01579216e-24 -2.48651352e-24 -3.29397609e-09] [-2.01052811e-24 -1.65767568e-24 -3.29397609e-09] [ 1.67745656e-09 2.25831051e-09 -2.90949495e-11] [-1.67745656e-09 -2.25831051e-09 -2.90949495e-11] [-1.67745656e-09 2.25831051e-09 2.90949495e-11] [ 1.67745656e-09 -2.25831051e-09 2.90949495e-11] [ 1.67745656e-09 2.25831051e-09 -2.90949495e-11] [-1.67745656e-09 -2.25831051e-09 -2.90949495e-11] [-1.67745656e-09 2.25831051e-09 2.90949495e-11] [ 1.67745656e-09 -2.25831051e-09 2.90949495e-11] [ 7.53437261e-10 3.41795550e-09 -5.60909719e-10] [-7.53437261e-10 -3.41795550e-09 -5.60909719e-10] [-7.53437261e-10 3.41795550e-09 5.60909719e-10] [ 7.53437261e-10 -3.41795550e-09 5.60909719e-10] [ 7.53437261e-10 3.41795550e-09 -5.60909719e-10] [-7.53437261e-10 -3.41795550e-09 -5.60909719e-10] [-7.53437261e-10 3.41795550e-09 5.60909719e-10] [ 7.53437261e-10 -3.41795550e-09 5.60909719e-10] [-1.50873603e-09 -2.59034992e-10 2.32176428e-09] [ 1.50873603e-09 2.59034992e-10 2.32176428e-09] [ 1.50873603e-09 -2.59034992e-10 -2.32176428e-09] [-1.50873603e-09 2.59034992e-10 -2.32176428e-09] [-1.50873603e-09 -2.59034992e-10 2.32176428e-09] [ 1.50873603e-09 2.59034992e-10 2.32176428e-09] [ 1.50873603e-09 -2.59034992e-10 -2.32176428e-09] [-1.50873603e-09 2.59034992e-10 -2.32176428e-09] [ 1.17676987e-09 -1.60296748e-09 1.44855831e-09] [-1.17676987e-09 1.60296748e-09 1.44855831e-09] [-1.17676987e-09 -1.60296748e-09 -1.44855831e-09] [ 1.17676987e-09 1.60296748e-09 -1.44855831e-09] [ 1.17676987e-09 -1.60296748e-09 1.44855831e-09] [-1.17676987e-09 1.60296748e-09 1.44855831e-09] [-1.17676987e-09 -1.60296748e-09 -1.44855831e-09] [ 1.17676987e-09 1.60296748e-09 -1.44855831e-09] [ 1.23007895e-09 -2.01749665e-09 -1.03012083e-09] [-1.23007895e-09 2.01749665e-09 -1.03012083e-09] [-1.23007895e-09 -2.01749665e-09 1.03012083e-09] [ 1.23007895e-09 2.01749665e-09 1.03012083e-09] [ 1.23007895e-09 -2.01749665e-09 -1.03012083e-09] [-1.23007895e-09 2.01749665e-09 -1.03012083e-09] [-1.23007895e-09 -2.01749665e-09 1.03012083e-09] [ 1.23007895e-09 2.01749665e-09 1.03012083e-09] [ 7.17082301e-10 -1.12703577e-09 -2.57518397e-09] [-7.17082301e-10 1.12703577e-09 -2.57518397e-09] [-7.17082301e-10 -1.12703577e-09 2.57518397e-09] [ 7.17082301e-10 1.12703577e-09 2.57518397e-09] [ 7.17082301e-10 -1.12703577e-09 -2.57518397e-09] [-7.17082301e-10 1.12703577e-09 -2.57518397e-09] [-7.17082301e-10 -1.12703577e-09 2.57518397e-09] [ 7.17082301e-10 1.12703577e-09 2.57518397e-09] [-4.00010496e-09 -4.26255206e-09 6.65781877e-10] [ 4.00010496e-09 4.26255206e-09 6.65781877e-10] [ 4.00010496e-09 -4.26255206e-09 -6.65781877e-10] [-4.00010496e-09 4.26255206e-09 -6.65781877e-10] [-4.00010496e-09 -4.26255206e-09 6.65781877e-10] [ 4.00010496e-09 4.26255206e-09 6.65781877e-10] [ 4.00010496e-09 -4.26255206e-09 -6.65781877e-10] [-4.00010496e-09 4.26255206e-09 -6.65781877e-10] [-6.81033821e-11 3.33622102e-09 2.53892176e-09] [ 6.81033821e-11 -3.33622102e-09 2.53892176e-09] [ 6.81033821e-11 3.33622102e-09 -2.53892176e-09] [-6.81033821e-11 -3.33622102e-09 -2.53892176e-09] [-6.81033821e-11 3.33622102e-09 2.53892176e-09] [ 6.81033821e-11 -3.33622102e-09 2.53892176e-09] [ 6.81033821e-11 3.33622102e-09 -2.53892176e-09] [-6.81033821e-11 -3.33622102e-09 -2.53892176e-09] [-1.86143477e-10 8.17493462e-10 -2.62126556e-09] [ 1.86143477e-10 -8.17493462e-10 -2.62126556e-09] [ 1.86143477e-10 8.17493462e-10 2.62126556e-09] [-1.86143477e-10 -8.17493462e-10 2.62126556e-09] [-1.86143477e-10 8.17493462e-10 -2.62126556e-09] [ 1.86143477e-10 -8.17493462e-10 -2.62126556e-09] [ 1.86143477e-10 8.17493462e-10 2.62126556e-09] [-1.86143477e-10 -8.17493462e-10 2.62126556e-09] [-1.64671096e-09 -1.15706402e-09 -3.98957610e-10] [ 1.64671096e-09 1.15706402e-09 -3.98957610e-10] [ 1.64671096e-09 -1.15706402e-09 3.98957610e-10] [-1.64671096e-09 1.15706402e-09 3.98957610e-10] [-1.64671096e-09 -1.15706402e-09 -3.98957610e-10] [ 1.64671096e-09 1.15706402e-09 -3.98957610e-10] [ 1.64671096e-09 -1.15706402e-09 3.98957610e-10] [-1.64671096e-09 1.15706402e-09 3.98957610e-10]] stress = [ 2.65294158e-11 -2.00720411e-12 -5.34732095e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.453239116952525 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0