element(s): ['Ca', 'H'] AFLOW prototype label: AB2_oP12_62_c_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.874', '0.6061287', '1.1489105', '0.76021679', '0.8901829', '0.64468759', '0.5730107', '0.026180425', '0.32233202'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'H', 'H'] representative atom coordinates = [[0.76021679 0.25 0.8901829 ] [0.64468759 0.25 0.5730107 ] [0.02618043 0.25 0.32233202]] spacegroup = 62 cell = [[5.874, 0, 0], [0, 3.5604, 0], [0, 0, 6.7487]] ========================================= Step Time Energy fmax BFGS: 0 13:38:21 -22.417201 0.1969 BFGS: 1 13:38:21 -22.420075 0.1924 BFGS: 2 13:38:21 -22.449180 0.1066 BFGS: 3 13:38:21 -22.471766 0.0874 BFGS: 4 13:38:22 -22.474007 0.0841 BFGS: 5 13:38:22 -22.475268 0.0830 BFGS: 6 13:38:22 -22.493224 0.1033 BFGS: 7 13:38:22 -22.508743 0.1062 BFGS: 8 13:38:22 -22.520318 0.1132 BFGS: 9 13:38:22 -22.522847 0.1036 BFGS: 10 13:38:22 -22.525743 0.1088 BFGS: 11 13:38:22 -22.530727 0.1160 BFGS: 12 13:38:22 -22.540376 0.1241 BFGS: 13 13:38:22 -22.552480 0.1356 BFGS: 14 13:38:22 -22.562706 0.1630 BFGS: 15 13:38:22 -22.568024 0.1523 BFGS: 16 13:38:22 -22.572564 0.1466 BFGS: 17 13:38:22 -22.578142 0.1406 BFGS: 18 13:38:22 -22.589673 0.1271 BFGS: 19 13:38:22 -22.599690 0.1062 BFGS: 20 13:38:22 -22.608108 0.0704 BFGS: 21 13:38:22 -22.612831 0.0338 BFGS: 22 13:38:22 -22.614065 0.0303 BFGS: 23 13:38:22 -22.614565 0.0284 BFGS: 24 13:38:22 -22.614608 0.0287 BFGS: 25 13:38:22 -22.614675 0.0298 BFGS: 26 13:38:22 -22.614725 0.0303 BFGS: 27 13:38:22 -22.614925 0.0309 BFGS: 28 13:38:22 -22.615251 0.0303 BFGS: 29 13:38:22 -22.615758 0.0273 BFGS: 30 13:38:22 -22.616127 0.0226 BFGS: 31 13:38:22 -22.616249 0.0197 BFGS: 32 13:38:22 -22.616294 0.0189 BFGS: 33 13:38:22 -22.616359 0.0182 BFGS: 34 13:38:22 -22.616505 0.0173 BFGS: 35 13:38:22 -22.616858 0.0158 BFGS: 36 13:38:22 -22.617691 0.0208 BFGS: 37 13:38:22 -22.618569 0.0257 BFGS: 38 13:38:22 -22.619280 0.0412 BFGS: 39 13:38:22 -22.620123 0.0424 BFGS: 40 13:38:22 -22.620298 0.0430 BFGS: 41 13:38:22 -22.620332 0.0464 BFGS: 42 13:38:22 -22.620534 0.0513 BFGS: 43 13:38:23 -22.620420 0.0649 BFGS: 44 13:38:23 -22.622247 0.0769 BFGS: 45 13:38:23 -22.623789 0.0900 BFGS: 46 13:38:23 -22.625214 0.1037 BFGS: 47 13:38:23 -22.626623 0.1178 BFGS: 48 13:38:23 -22.628044 0.1319 BFGS: 49 13:38:23 -22.629470 0.1456 BFGS: 50 13:38:23 -22.630878 0.1585 BFGS: 51 13:38:23 -22.632240 0.1702 BFGS: 52 13:38:23 -22.633530 0.1802 BFGS: 53 13:38:23 -22.634734 0.1880 BFGS: 54 13:38:23 -22.635869 0.1931 BFGS: 55 13:38:23 -22.637018 0.1960 BFGS: 56 13:38:23 -22.638382 0.2035 BFGS: 57 13:38:23 -22.640347 0.2060 BFGS: 58 13:38:23 -22.643572 0.2015 BFGS: 59 13:38:23 -22.649348 0.1854 BFGS: 60 13:38:23 -22.661632 0.1394 BFGS: 61 13:38:23 -22.678707 0.0629 BFGS: 62 13:38:23 -22.684949 0.0501 BFGS: 63 13:38:23 -22.687111 0.0658 BFGS: 64 13:38:23 -22.687456 0.0739 BFGS: 65 13:38:23 -22.687861 0.0813 BFGS: 66 13:38:23 -22.688462 0.0879 BFGS: 67 13:38:23 -22.689192 0.0892 BFGS: 68 13:38:23 -22.690022 0.0821 BFGS: 69 13:38:23 -22.690824 0.0677 BFGS: 70 13:38:23 -22.691745 0.0671 BFGS: 71 13:38:23 -22.693525 0.0668 BFGS: 72 13:38:23 -22.697361 0.0573 BFGS: 73 13:38:23 -22.695799 0.0319 BFGS: 74 13:38:23 -22.699955 0.0315 BFGS: 75 13:38:23 -22.699994 0.0342 BFGS: 76 13:38:23 -22.701342 0.0331 BFGS: 77 13:38:23 -22.701216 0.0330 BFGS: 78 13:38:23 -22.701454 0.0348 BFGS: 79 13:38:23 -22.699305 0.0453 BFGS: 80 13:38:23 -22.700932 0.0378 BFGS: 81 13:38:23 -22.701256 0.0308 BFGS: 82 13:38:23 -22.701254 0.0361 BFGS: 83 13:38:23 -22.701375 0.0361 BFGS: 84 13:38:23 -22.700561 0.0342 BFGS: 85 13:38:23 -22.701563 0.0368 BFGS: 86 13:38:23 -22.701450 0.0333 BFGS: 87 13:38:23 -22.701619 0.0331 BFGS: 88 13:38:23 -22.697313 0.0377 BFGS: 89 13:38:23 -22.700811 0.0332 BFGS: 90 13:38:23 -22.701309 0.0333 BFGS: 91 13:38:23 -22.701394 0.0344 BFGS: 92 13:38:24 -22.701585 0.0351 BFGS: 93 13:38:24 -22.700725 0.0349 BFGS: 94 13:38:24 -22.701832 0.0359 BFGS: 95 13:38:24 -22.701691 0.0323 BFGS: 96 13:38:24 -22.701884 0.0318 BFGS: 97 13:38:24 -22.700293 0.0277 BFGS: 98 13:38:24 -22.701524 0.0293 BFGS: 99 13:38:24 -22.701987 0.0304 BFGS: 100 13:38:24 -22.701984 0.0304 BFGS: 101 13:38:24 -22.702172 0.0307 BFGS: 102 13:38:24 -22.701221 0.0312 BFGS: 103 13:38:24 -22.702509 0.0265 BFGS: 104 13:38:24 -22.698336 0.0357 BFGS: 105 13:38:24 -22.702162 0.0264 BFGS: 106 13:38:24 -22.702064 0.0289 BFGS: 107 13:38:24 -22.703146 0.0260 BFGS: 108 13:38:24 -22.703090 0.0249 BFGS: 109 13:38:24 -22.703410 0.0240 BFGS: 110 13:38:24 -22.703458 0.0265 BFGS: 111 13:38:25 -22.703658 0.0261 BFGS: 112 13:38:25 -22.702610 0.0277 BFGS: 113 13:38:25 -22.703856 0.0232 BFGS: 114 13:38:25 -22.699065 0.0377 BFGS: 115 13:38:25 -22.703312 0.0278 BFGS: 116 13:38:25 -22.702942 0.0266 BFGS: 117 13:38:25 -22.704089 0.0273 BFGS: 118 13:38:25 -22.703747 0.0235 BFGS: 119 13:38:25 -22.704000 0.0225 BFGS: 120 13:38:25 -22.699184 0.0355 BFGS: 121 13:38:25 -22.703257 0.0281 BFGS: 122 13:38:25 -22.702941 0.0268 BFGS: 123 13:38:25 -22.704083 0.0275 BFGS: 124 13:38:25 -22.703759 0.0235 BFGS: 125 13:38:25 -22.704019 0.0225 BFGS: 126 13:38:25 -22.699338 0.0342 BFGS: 127 13:38:25 -22.703262 0.0281 BFGS: 128 13:38:25 -22.702941 0.0268 BFGS: 129 13:38:25 -22.704086 0.0275 BFGS: 130 13:38:25 -22.703766 0.0235 BFGS: 131 13:38:25 -22.704027 0.0224 BFGS: 132 13:38:25 -22.699413 0.0336 BFGS: 133 13:38:25 -22.703270 0.0280 BFGS: 134 13:38:25 -22.702949 0.0268 BFGS: 135 13:38:25 -22.704088 0.0275 BFGS: 136 13:38:25 -22.703776 0.0234 BFGS: 137 13:38:25 -22.704037 0.0224 BFGS: 138 13:38:25 -22.699440 0.0334 BFGS: 139 13:38:25 -22.703274 0.0279 BFGS: 140 13:38:25 -22.702959 0.0268 BFGS: 141 13:38:26 -22.704090 0.0275 BFGS: 142 13:38:26 -22.703788 0.0234 BFGS: 143 13:38:26 -22.704049 0.0223 BFGS: 144 13:38:26 -22.699446 0.0334 BFGS: 145 13:38:26 -22.703276 0.0279 BFGS: 146 13:38:26 -22.702971 0.0267 BFGS: 147 13:38:26 -22.704090 0.0275 BFGS: 148 13:38:26 -22.703801 0.0233 BFGS: 149 13:38:26 -22.704062 0.0222 BFGS: 150 13:38:26 -22.699442 0.0335 BFGS: 151 13:38:26 -22.703276 0.0278 BFGS: 152 13:38:26 -22.702983 0.0267 BFGS: 153 13:38:26 -22.704091 0.0275 BFGS: 154 13:38:26 -22.703814 0.0233 BFGS: 155 13:38:26 -22.704074 0.0222 BFGS: 156 13:38:26 -22.699435 0.0335 BFGS: 157 13:38:26 -22.703277 0.0278 BFGS: 158 13:38:26 -22.702994 0.0266 BFGS: 159 13:38:26 -22.704091 0.0274 BFGS: 160 13:38:26 -22.703826 0.0232 BFGS: 161 13:38:27 -22.704086 0.0221 BFGS: 162 13:38:27 -22.699427 0.0336 BFGS: 163 13:38:27 -22.703277 0.0278 BFGS: 164 13:38:27 -22.703005 0.0266 BFGS: 165 13:38:27 -22.704092 0.0274 BFGS: 166 13:38:27 -22.703837 0.0231 BFGS: 167 13:38:27 -22.704097 0.0221 BFGS: 168 13:38:27 -22.699419 0.0337 BFGS: 169 13:38:27 -22.703277 0.0277 BFGS: 170 13:38:27 -22.703015 0.0265 BFGS: 171 13:38:27 -22.704092 0.0274 BFGS: 172 13:38:27 -22.703848 0.0231 BFGS: 173 13:38:27 -22.704108 0.0220 BFGS: 174 13:38:27 -22.699411 0.0337 BFGS: 175 13:38:27 -22.703277 0.0277 BFGS: 176 13:38:27 -22.703025 0.0265 BFGS: 177 13:38:27 -22.704093 0.0274 BFGS: 178 13:38:27 -22.703858 0.0230 BFGS: 179 13:38:27 -22.704118 0.0219 BFGS: 180 13:38:27 -22.699404 0.0338 BFGS: 181 13:38:28 -22.703278 0.0276 BFGS: 182 13:38:28 -22.703035 0.0264 BFGS: 183 13:38:28 -22.704094 0.0273 BFGS: 184 13:38:28 -22.703868 0.0230 BFGS: 185 13:38:28 -22.704128 0.0219 BFGS: 186 13:38:28 -22.699397 0.0339 BFGS: 187 13:38:28 -22.703279 0.0276 BFGS: 188 13:38:28 -22.703044 0.0264 BFGS: 189 13:38:28 -22.704095 0.0273 BFGS: 190 13:38:28 -22.703878 0.0229 BFGS: 191 13:38:28 -22.704137 0.0218 BFGS: 192 13:38:28 -22.699391 0.0340 BFGS: 193 13:38:28 -22.703279 0.0276 BFGS: 194 13:38:28 -22.703053 0.0264 BFGS: 195 13:38:28 -22.704097 0.0273 BFGS: 196 13:38:28 -22.703887 0.0229 BFGS: 197 13:38:28 -22.704146 0.0218 BFGS: 198 13:38:28 -22.699385 0.0340 BFGS: 199 13:38:28 -22.703280 0.0275 BFGS: 200 13:38:28 -22.703061 0.0263 BFGS: 201 13:38:28 -22.704098 0.0273 BFGS: 202 13:38:28 -22.703895 0.0228 BFGS: 203 13:38:29 -22.704154 0.0217 BFGS: 204 13:38:29 -22.699379 0.0341 BFGS: 205 13:38:29 -22.703282 0.0275 BFGS: 206 13:38:29 -22.703069 0.0263 BFGS: 207 13:38:29 -22.704100 0.0273 BFGS: 208 13:38:29 -22.703903 0.0228 BFGS: 209 13:38:29 -22.704162 0.0217 BFGS: 210 13:38:29 -22.699374 0.0341 BFGS: 211 13:38:29 -22.703283 0.0274 BFGS: 212 13:38:29 -22.703076 0.0263 BFGS: 213 13:38:29 -22.704101 0.0272 BFGS: 214 13:38:29 -22.703911 0.0228 BFGS: 215 13:38:29 -22.704170 0.0217 BFGS: 216 13:38:29 -22.699370 0.0342 BFGS: 217 13:38:29 -22.703284 0.0274 BFGS: 218 13:38:29 -22.703083 0.0262 BFGS: 219 13:38:29 -22.704103 0.0272 BFGS: 220 13:38:29 -22.703918 0.0227 BFGS: 221 13:38:29 -22.704177 0.0216 BFGS: 222 13:38:29 -22.699365 0.0342 BFGS: 223 13:38:29 -22.703286 0.0274 BFGS: 224 13:38:29 -22.703090 0.0262 BFGS: 225 13:38:29 -22.704105 0.0272 BFGS: 226 13:38:29 -22.703926 0.0227 BFGS: 227 13:38:29 -22.704184 0.0216 BFGS: 228 13:38:29 -22.699361 0.0343 BFGS: 229 13:38:29 -22.703287 0.0273 BFGS: 230 13:38:29 -22.703097 0.0262 BFGS: 231 13:38:30 -22.704106 0.0272 BFGS: 232 13:38:30 -22.703932 0.0226 BFGS: 233 13:38:30 -22.704191 0.0215 BFGS: 234 13:38:30 -22.699358 0.0343 BFGS: 235 13:38:30 -22.703289 0.0273 BFGS: 236 13:38:30 -22.703103 0.0261 BFGS: 237 13:38:30 -22.704108 0.0271 BFGS: 238 13:38:30 -22.703939 0.0226 BFGS: 239 13:38:30 -22.704193 0.0272 BFGS: 240 13:38:30 -22.704111 0.0219 BFGS: 241 13:38:30 -22.704167 0.0216 BFGS: 242 13:38:30 -22.699408 0.0341 BFGS: 243 13:38:30 -22.703312 0.0273 BFGS: 244 13:38:30 -22.703091 0.0261 BFGS: 245 13:38:30 -22.704124 0.0271 BFGS: 246 13:38:30 -22.703925 0.0227 BFGS: 247 13:38:30 -22.704183 0.0215 BFGS: 248 13:38:30 -22.699384 0.0343 BFGS: 249 13:38:30 -22.703306 0.0272 BFGS: 250 13:38:30 -22.703099 0.0261 BFGS: 251 13:38:30 -22.704124 0.0271 BFGS: 252 13:38:30 -22.703933 0.0226 BFGS: 253 13:38:30 -22.704192 0.0215 BFGS: 254 13:38:30 -22.699375 0.0344 BFGS: 255 13:38:31 -22.703305 0.0272 BFGS: 256 13:38:31 -22.703105 0.0261 BFGS: 257 13:38:31 -22.704125 0.0271 BFGS: 258 13:38:31 -22.703940 0.0226 BFGS: 259 13:38:31 -22.704198 0.0215 BFGS: 260 13:38:31 -22.699370 0.0344 BFGS: 261 13:38:31 -22.703307 0.0271 BFGS: 262 13:38:31 -22.703111 0.0260 BFGS: 263 13:38:31 -22.704127 0.0271 BFGS: 264 13:38:31 -22.703945 0.0225 BFGS: 265 13:38:31 -22.704204 0.0214 BFGS: 266 13:38:31 -22.699366 0.0345 BFGS: 267 13:38:31 -22.703308 0.0271 BFGS: 268 13:38:31 -22.703116 0.0260 BFGS: 269 13:38:31 -22.704128 0.0270 BFGS: 270 13:38:31 -22.703951 0.0225 BFGS: 271 13:38:31 -22.704209 0.0214 BFGS: 272 13:38:31 -22.699364 0.0345 BFGS: 273 13:38:31 -22.703310 0.0271 BFGS: 274 13:38:31 -22.703121 0.0260 BFGS: 275 13:38:31 -22.704130 0.0270 BFGS: 276 13:38:31 -22.703956 0.0225 BFGS: 277 13:38:31 -22.704214 0.0214 BFGS: 278 13:38:32 -22.699361 0.0345 BFGS: 279 13:38:32 -22.703312 0.0270 BFGS: 280 13:38:32 -22.703126 0.0260 BFGS: 281 13:38:32 -22.704132 0.0270 BFGS: 282 13:38:32 -22.703961 0.0225 BFGS: 283 13:38:32 -22.704217 0.0270 BFGS: 284 13:38:32 -22.704132 0.0217 BFGS: 285 13:38:32 -22.704188 0.0215 BFGS: 286 13:38:32 -22.699411 0.0344 BFGS: 287 13:38:32 -22.703334 0.0270 BFGS: 288 13:38:32 -22.703112 0.0260 BFGS: 289 13:38:32 -22.704147 0.0270 BFGS: 290 13:38:32 -22.703946 0.0225 BFGS: 291 13:38:32 -22.704204 0.0214 BFGS: 292 13:38:32 -22.699388 0.0345 BFGS: 293 13:38:32 -22.703328 0.0270 BFGS: 294 13:38:32 -22.703119 0.0260 BFGS: 295 13:38:32 -22.704147 0.0270 BFGS: 296 13:38:32 -22.703953 0.0225 BFGS: 297 13:38:32 -22.704211 0.0214 BFGS: 298 13:38:32 -22.699380 0.0345 BFGS: 299 13:38:32 -22.703328 0.0269 BFGS: 300 13:38:33 -22.703124 0.0259 BFGS: 301 13:38:33 -22.704148 0.0269 BFGS: 302 13:38:33 -22.703958 0.0224 BFGS: 303 13:38:33 -22.704216 0.0213 BFGS: 304 13:38:33 -22.699376 0.0346 BFGS: 305 13:38:33 -22.703329 0.0269 BFGS: 306 13:38:33 -22.703129 0.0259 BFGS: 307 13:38:33 -22.704150 0.0269 BFGS: 308 13:38:33 -22.703963 0.0224 BFGS: 309 13:38:33 -22.704221 0.0213 BFGS: 310 13:38:33 -22.699374 0.0346 BFGS: 311 13:38:33 -22.703331 0.0269 BFGS: 312 13:38:33 -22.703133 0.0259 BFGS: 313 13:38:33 -22.704152 0.0269 BFGS: 314 13:38:33 -22.703967 0.0224 BFGS: 315 13:38:33 -22.704225 0.0213 BFGS: 316 13:38:33 -22.699371 0.0346 BFGS: 317 13:38:34 -22.703332 0.0269 BFGS: 318 13:38:34 -22.703137 0.0259 BFGS: 319 13:38:34 -22.704154 0.0269 BFGS: 320 13:38:34 -22.703971 0.0224 BFGS: 321 13:38:34 -22.704229 0.0212 BFGS: 322 13:38:34 -22.699370 0.0347 BFGS: 323 13:38:34 -22.703334 0.0268 BFGS: 324 13:38:34 -22.703141 0.0258 BFGS: 325 13:38:34 -22.704156 0.0269 BFGS: 326 13:38:34 -22.703975 0.0223 BFGS: 327 13:38:34 -22.704233 0.0212 BFGS: 328 13:38:34 -22.699368 0.0347 BFGS: 329 13:38:34 -22.703336 0.0268 BFGS: 330 13:38:34 -22.703145 0.0258 BFGS: 331 13:38:34 -22.704158 0.0268 BFGS: 332 13:38:34 -22.703979 0.0223 BFGS: 333 13:38:34 -22.704237 0.0212 BFGS: 334 13:38:34 -22.699366 0.0347 BFGS: 335 13:38:34 -22.703338 0.0268 BFGS: 336 13:38:34 -22.703149 0.0258 BFGS: 337 13:38:34 -22.704160 0.0268 BFGS: 338 13:38:34 -22.703983 0.0223 BFGS: 339 13:38:34 -22.704240 0.0212 BFGS: 340 13:38:35 -22.699365 0.0348 BFGS: 341 13:38:35 -22.703340 0.0267 BFGS: 342 13:38:35 -22.703152 0.0258 BFGS: 343 13:38:35 -22.704162 0.0268 BFGS: 344 13:38:35 -22.703986 0.0223 BFGS: 345 13:38:35 -22.704244 0.0212 BFGS: 346 13:38:35 -22.699364 0.0348 BFGS: 347 13:38:35 -22.703342 0.0267 BFGS: 348 13:38:35 -22.703156 0.0258 BFGS: 349 13:38:35 -22.704164 0.0268 BFGS: 350 13:38:35 -22.703990 0.0222 BFGS: 351 13:38:35 -22.704247 0.0211 BFGS: 352 13:38:35 -22.699362 0.0348 BFGS: 353 13:38:35 -22.703344 0.0267 BFGS: 354 13:38:35 -22.703159 0.0257 BFGS: 355 13:38:35 -22.704166 0.0268 BFGS: 356 13:38:35 -22.703993 0.0222 BFGS: 357 13:38:35 -22.704251 0.0211 BFGS: 358 13:38:35 -22.699361 0.0348 BFGS: 359 13:38:35 -22.703346 0.0267 BFGS: 360 13:38:35 -22.703162 0.0257 BFGS: 361 13:38:35 -22.704168 0.0268 BFGS: 362 13:38:35 -22.703996 0.0222 BFGS: 363 13:38:35 -22.704253 0.0268 BFGS: 364 13:38:35 -22.704167 0.0215 BFGS: 365 13:38:35 -22.704223 0.0212 BFGS: 366 13:38:35 -22.699412 0.0347 BFGS: 367 13:38:35 -22.703368 0.0266 BFGS: 368 13:38:35 -22.703148 0.0257 BFGS: 369 13:38:35 -22.704183 0.0268 BFGS: 370 13:38:35 -22.703980 0.0223 BFGS: 371 13:38:35 -22.704238 0.0212 BFGS: 372 13:38:36 -22.699390 0.0348 BFGS: 373 13:38:36 -22.703362 0.0266 BFGS: 374 13:38:36 -22.703153 0.0257 BFGS: 375 13:38:36 -22.704183 0.0267 BFGS: 376 13:38:36 -22.703986 0.0222 BFGS: 377 13:38:36 -22.704243 0.0211 BFGS: 378 13:38:36 -22.699383 0.0348 BFGS: 379 13:38:36 -22.703362 0.0266 BFGS: 380 13:38:36 -22.703157 0.0257 BFGS: 381 13:38:36 -22.704184 0.0267 BFGS: 382 13:38:36 -22.703989 0.0222 BFGS: 383 13:38:36 -22.704247 0.0211 BFGS: 384 13:38:36 -22.699381 0.0348 BFGS: 385 13:38:36 -22.703364 0.0265 BFGS: 386 13:38:36 -22.703160 0.0257 BFGS: 387 13:38:36 -22.704186 0.0267 BFGS: 388 13:38:37 -22.703993 0.0222 BFGS: 389 13:38:37 -22.704250 0.0211 BFGS: 390 13:38:37 -22.699379 0.0349 BFGS: 391 13:38:37 -22.703365 0.0265 BFGS: 392 13:38:37 -22.703163 0.0257 BFGS: 393 13:38:37 -22.704188 0.0267 BFGS: 394 13:38:37 -22.703996 0.0222 BFGS: 395 13:38:37 -22.704253 0.0211 BFGS: 396 13:38:37 -22.699378 0.0349 BFGS: 397 13:38:37 -22.703367 0.0265 BFGS: 398 13:38:37 -22.703166 0.0256 BFGS: 399 13:38:37 -22.704190 0.0267 BFGS: 400 13:38:37 -22.703998 0.0222 BFGS: 401 13:38:37 -22.704256 0.0210 BFGS: 402 13:38:37 -22.699377 0.0349 BFGS: 403 13:38:37 -22.703369 0.0265 BFGS: 404 13:38:37 -22.703169 0.0256 BFGS: 405 13:38:38 -22.704192 0.0267 BFGS: 406 13:38:38 -22.704001 0.0221 BFGS: 407 13:38:38 -22.704259 0.0210 BFGS: 408 13:38:38 -22.699376 0.0349 BFGS: 409 13:38:38 -22.703371 0.0264 BFGS: 410 13:38:38 -22.703172 0.0256 BFGS: 411 13:38:38 -22.704194 0.0266 BFGS: 412 13:38:38 -22.704004 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-22.704896 0.0196 BFGS: 9722 13:42:32 -22.703849 0.0195 BFGS: 9723 13:42:32 -22.704784 0.0141 BFGS: 9724 13:42:32 -22.701647 0.0333 BFGS: 9725 13:42:32 -22.704897 0.0196 BFGS: 9726 13:42:32 -22.703849 0.0195 BFGS: 9727 13:42:32 -22.704784 0.0141 BFGS: 9728 13:42:32 -22.701648 0.0333 BFGS: 9729 13:42:32 -22.704897 0.0196 BFGS: 9730 13:42:33 -22.703849 0.0195 BFGS: 9731 13:42:33 -22.704784 0.0141 BFGS: 9732 13:42:33 -22.701649 0.0333 BFGS: 9733 13:42:33 -22.704898 0.0196 BFGS: 9734 13:42:33 -22.703849 0.0195 BFGS: 9735 13:42:33 -22.704784 0.0141 BFGS: 9736 13:42:33 -22.701651 0.0333 BFGS: 9737 13:42:33 -22.704899 0.0196 BFGS: 9738 13:42:33 -22.703849 0.0195 BFGS: 9739 13:42:33 -22.704784 0.0141 BFGS: 9740 13:42:33 -22.701652 0.0333 BFGS: 9741 13:42:33 -22.704899 0.0196 BFGS: 9742 13:42:33 -22.703849 0.0195 BFGS: 9743 13:42:33 -22.704784 0.0141 BFGS: 9744 13:42:33 -22.701654 0.0333 BFGS: 9745 13:42:33 -22.704900 0.0196 BFGS: 9746 13:42:33 -22.703850 0.0195 BFGS: 9747 13:42:33 -22.704784 0.0141 BFGS: 9748 13:42:33 -22.701655 0.0333 BFGS: 9749 13:42:33 -22.704900 0.0195 BFGS: 9750 13:42:33 -22.703850 0.0195 BFGS: 9751 13:42:33 -22.704784 0.0140 BFGS: 9752 13:42:33 -22.701657 0.0333 BFGS: 9753 13:42:33 -22.704901 0.0195 BFGS: 9754 13:42:33 -22.703850 0.0195 BFGS: 9755 13:42:33 -22.704784 0.0140 BFGS: 9756 13:42:34 -22.701658 0.0333 BFGS: 9757 13:42:34 -22.704902 0.0195 BFGS: 9758 13:42:34 -22.703850 0.0195 BFGS: 9759 13:42:34 -22.704784 0.0140 BFGS: 9760 13:42:34 -22.701660 0.0333 BFGS: 9761 13:42:34 -22.704902 0.0195 BFGS: 9762 13:42:34 -22.703850 0.0195 BFGS: 9763 13:42:34 -22.704784 0.0140 BFGS: 9764 13:42:34 -22.701661 0.0333 BFGS: 9765 13:42:34 -22.704903 0.0195 BFGS: 9766 13:42:34 -22.703850 0.0195 BFGS: 9767 13:42:34 -22.704784 0.0140 BFGS: 9768 13:42:34 -22.701663 0.0333 BFGS: 9769 13:42:34 -22.704904 0.0195 BFGS: 9770 13:42:34 -22.703850 0.0195 BFGS: 9771 13:42:34 -22.704783 0.0140 BFGS: 9772 13:42:34 -22.701664 0.0332 BFGS: 9773 13:42:34 -22.704904 0.0195 BFGS: 9774 13:42:34 -22.703850 0.0195 BFGS: 9775 13:42:34 -22.704783 0.0140 BFGS: 9776 13:42:34 -22.701666 0.0332 BFGS: 9777 13:42:34 -22.704905 0.0195 BFGS: 9778 13:42:34 -22.703850 0.0195 BFGS: 9779 13:42:34 -22.704783 0.0140 BFGS: 9780 13:42:34 -22.701667 0.0332 BFGS: 9781 13:42:34 -22.704906 0.0195 BFGS: 9782 13:42:35 -22.703850 0.0195 BFGS: 9783 13:42:35 -22.704783 0.0140 BFGS: 9784 13:42:35 -22.701668 0.0332 BFGS: 9785 13:42:35 -22.704906 0.0195 BFGS: 9786 13:42:35 -22.703850 0.0195 BFGS: 9787 13:42:35 -22.704783 0.0140 BFGS: 9788 13:42:35 -22.701670 0.0332 BFGS: 9789 13:42:35 -22.704907 0.0195 BFGS: 9790 13:42:35 -22.703850 0.0195 BFGS: 9791 13:42:35 -22.704783 0.0140 BFGS: 9792 13:42:35 -22.701671 0.0332 BFGS: 9793 13:42:35 -22.704908 0.0195 BFGS: 9794 13:42:35 -22.703850 0.0195 BFGS: 9795 13:42:35 -22.704783 0.0140 BFGS: 9796 13:42:35 -22.701673 0.0332 BFGS: 9797 13:42:35 -22.704908 0.0195 BFGS: 9798 13:42:35 -22.703850 0.0195 BFGS: 9799 13:42:35 -22.704783 0.0140 BFGS: 9800 13:42:35 -22.701674 0.0332 BFGS: 9801 13:42:35 -22.704909 0.0195 BFGS: 9802 13:42:35 -22.703850 0.0195 BFGS: 9803 13:42:35 -22.704783 0.0140 BFGS: 9804 13:42:35 -22.701676 0.0332 BFGS: 9805 13:42:35 -22.704909 0.0195 BFGS: 9806 13:42:35 -22.703850 0.0195 BFGS: 9807 13:42:35 -22.704783 0.0140 BFGS: 9808 13:42:35 -22.701677 0.0332 BFGS: 9809 13:42:36 -22.704910 0.0195 BFGS: 9810 13:42:36 -22.703850 0.0195 BFGS: 9811 13:42:36 -22.704783 0.0140 BFGS: 9812 13:42:36 -22.701679 0.0332 BFGS: 9813 13:42:36 -22.704911 0.0195 BFGS: 9814 13:42:36 -22.703850 0.0195 BFGS: 9815 13:42:36 -22.704783 0.0140 BFGS: 9816 13:42:36 -22.701680 0.0332 BFGS: 9817 13:42:36 -22.704911 0.0195 BFGS: 9818 13:42:36 -22.703851 0.0195 BFGS: 9819 13:42:36 -22.704783 0.0140 BFGS: 9820 13:42:36 -22.701681 0.0332 BFGS: 9821 13:42:36 -22.704912 0.0195 BFGS: 9822 13:42:36 -22.703851 0.0195 BFGS: 9823 13:42:36 -22.704783 0.0140 BFGS: 9824 13:42:36 -22.701683 0.0332 BFGS: 9825 13:42:36 -22.704913 0.0195 BFGS: 9826 13:42:36 -22.703851 0.0195 BFGS: 9827 13:42:36 -22.704783 0.0140 BFGS: 9828 13:42:36 -22.701684 0.0332 BFGS: 9829 13:42:36 -22.704913 0.0195 BFGS: 9830 13:42:36 -22.703851 0.0195 BFGS: 9831 13:42:36 -22.704783 0.0140 BFGS: 9832 13:42:36 -22.701686 0.0332 BFGS: 9833 13:42:36 -22.704914 0.0195 BFGS: 9834 13:42:36 -22.703851 0.0195 BFGS: 9835 13:42:37 -22.704783 0.0140 BFGS: 9836 13:42:37 -22.701687 0.0332 BFGS: 9837 13:42:37 -22.704915 0.0195 BFGS: 9838 13:42:37 -22.703851 0.0195 BFGS: 9839 13:42:37 -22.704782 0.0140 BFGS: 9840 13:42:37 -22.701689 0.0332 BFGS: 9841 13:42:37 -22.704915 0.0195 BFGS: 9842 13:42:37 -22.703851 0.0195 BFGS: 9843 13:42:37 -22.704782 0.0140 BFGS: 9844 13:42:37 -22.701690 0.0332 BFGS: 9845 13:42:37 -22.704916 0.0195 BFGS: 9846 13:42:37 -22.703851 0.0195 BFGS: 9847 13:42:37 -22.704782 0.0140 BFGS: 9848 13:42:37 -22.701692 0.0332 BFGS: 9849 13:42:37 -22.704917 0.0195 BFGS: 9850 13:42:37 -22.703851 0.0195 BFGS: 9851 13:42:37 -22.704782 0.0140 BFGS: 9852 13:42:37 -22.701693 0.0332 BFGS: 9853 13:42:37 -22.704917 0.0195 BFGS: 9854 13:42:37 -22.703851 0.0195 BFGS: 9855 13:42:37 -22.704782 0.0140 BFGS: 9856 13:42:37 -22.701694 0.0332 BFGS: 9857 13:42:37 -22.704918 0.0195 BFGS: 9858 13:42:37 -22.703851 0.0195 BFGS: 9859 13:42:37 -22.704782 0.0140 BFGS: 9860 13:42:37 -22.701696 0.0332 BFGS: 9861 13:42:37 -22.704918 0.0195 BFGS: 9862 13:42:38 -22.703851 0.0195 BFGS: 9863 13:42:38 -22.704782 0.0140 BFGS: 9864 13:42:38 -22.701697 0.0332 BFGS: 9865 13:42:38 -22.704919 0.0195 BFGS: 9866 13:42:38 -22.703851 0.0195 BFGS: 9867 13:42:38 -22.704782 0.0140 BFGS: 9868 13:42:38 -22.701699 0.0331 BFGS: 9869 13:42:38 -22.704920 0.0195 BFGS: 9870 13:42:38 -22.703851 0.0195 BFGS: 9871 13:42:38 -22.704782 0.0140 BFGS: 9872 13:42:38 -22.701700 0.0331 BFGS: 9873 13:42:38 -22.704920 0.0195 BFGS: 9874 13:42:38 -22.703851 0.0195 BFGS: 9875 13:42:38 -22.704782 0.0140 BFGS: 9876 13:42:38 -22.701702 0.0331 BFGS: 9877 13:42:38 -22.704921 0.0195 BFGS: 9878 13:42:38 -22.703851 0.0195 BFGS: 9879 13:42:38 -22.704782 0.0140 BFGS: 9880 13:42:38 -22.701703 0.0331 BFGS: 9881 13:42:38 -22.704922 0.0195 BFGS: 9882 13:42:38 -22.703851 0.0194 BFGS: 9883 13:42:38 -22.704782 0.0140 BFGS: 9884 13:42:38 -22.701705 0.0331 BFGS: 9885 13:42:38 -22.704922 0.0195 BFGS: 9886 13:42:38 -22.703851 0.0194 BFGS: 9887 13:42:38 -22.704782 0.0140 BFGS: 9888 13:42:39 -22.701706 0.0331 BFGS: 9889 13:42:39 -22.704923 0.0195 BFGS: 9890 13:42:39 -22.703851 0.0194 BFGS: 9891 13:42:39 -22.704782 0.0140 BFGS: 9892 13:42:39 -22.701707 0.0331 BFGS: 9893 13:42:39 -22.704924 0.0195 BFGS: 9894 13:42:39 -22.703852 0.0194 BFGS: 9895 13:42:39 -22.704782 0.0140 BFGS: 9896 13:42:39 -22.701709 0.0331 BFGS: 9897 13:42:39 -22.704924 0.0195 BFGS: 9898 13:42:39 -22.703852 0.0194 BFGS: 9899 13:42:39 -22.704782 0.0140 BFGS: 9900 13:42:39 -22.701710 0.0331 BFGS: 9901 13:42:39 -22.704925 0.0195 BFGS: 9902 13:42:39 -22.703852 0.0194 BFGS: 9903 13:42:39 -22.704782 0.0140 BFGS: 9904 13:42:39 -22.701712 0.0331 BFGS: 9905 13:42:39 -22.704925 0.0195 BFGS: 9906 13:42:39 -22.703852 0.0194 BFGS: 9907 13:42:39 -22.704781 0.0140 BFGS: 9908 13:42:39 -22.701713 0.0331 BFGS: 9909 13:42:39 -22.704926 0.0195 BFGS: 9910 13:42:39 -22.703852 0.0194 BFGS: 9911 13:42:39 -22.704781 0.0140 BFGS: 9912 13:42:39 -22.701715 0.0331 BFGS: 9913 13:42:39 -22.704927 0.0195 BFGS: 9914 13:42:39 -22.703852 0.0194 BFGS: 9915 13:42:40 -22.704781 0.0140 BFGS: 9916 13:42:40 -22.701716 0.0331 BFGS: 9917 13:42:40 -22.704927 0.0195 BFGS: 9918 13:42:40 -22.703852 0.0194 BFGS: 9919 13:42:40 -22.704781 0.0140 BFGS: 9920 13:42:40 -22.701717 0.0331 BFGS: 9921 13:42:40 -22.704928 0.0195 BFGS: 9922 13:42:40 -22.703852 0.0194 BFGS: 9923 13:42:40 -22.704781 0.0140 BFGS: 9924 13:42:40 -22.701719 0.0331 BFGS: 9925 13:42:40 -22.704929 0.0195 BFGS: 9926 13:42:40 -22.703852 0.0194 BFGS: 9927 13:42:40 -22.704781 0.0140 BFGS: 9928 13:42:40 -22.701720 0.0331 BFGS: 9929 13:42:40 -22.704929 0.0195 BFGS: 9930 13:42:40 -22.703852 0.0194 BFGS: 9931 13:42:40 -22.704781 0.0140 BFGS: 9932 13:42:40 -22.701722 0.0331 BFGS: 9933 13:42:40 -22.704930 0.0195 BFGS: 9934 13:42:40 -22.703852 0.0194 BFGS: 9935 13:42:40 -22.704781 0.0140 BFGS: 9936 13:42:40 -22.701723 0.0331 BFGS: 9937 13:42:40 -22.704931 0.0195 BFGS: 9938 13:42:40 -22.703852 0.0194 BFGS: 9939 13:42:40 -22.704781 0.0140 BFGS: 9940 13:42:40 -22.701725 0.0331 BFGS: 9941 13:42:40 -22.704931 0.0195 BFGS: 9942 13:42:41 -22.703852 0.0194 BFGS: 9943 13:42:41 -22.704781 0.0140 BFGS: 9944 13:42:41 -22.701726 0.0331 BFGS: 9945 13:42:41 -22.704932 0.0195 BFGS: 9946 13:42:41 -22.703852 0.0194 BFGS: 9947 13:42:41 -22.704781 0.0140 BFGS: 9948 13:42:41 -22.701727 0.0331 BFGS: 9949 13:42:41 -22.704933 0.0195 BFGS: 9950 13:42:41 -22.703852 0.0194 BFGS: 9951 13:42:41 -22.704781 0.0140 BFGS: 9952 13:42:41 -22.701729 0.0331 BFGS: 9953 13:42:41 -22.704933 0.0195 BFGS: 9954 13:42:41 -22.703852 0.0194 BFGS: 9955 13:42:41 -22.704781 0.0140 BFGS: 9956 13:42:41 -22.701730 0.0331 BFGS: 9957 13:42:41 -22.704934 0.0195 BFGS: 9958 13:42:41 -22.703852 0.0194 BFGS: 9959 13:42:41 -22.704781 0.0140 BFGS: 9960 13:42:41 -22.701732 0.0331 BFGS: 9961 13:42:41 -22.704934 0.0195 BFGS: 9962 13:42:41 -22.703852 0.0194 BFGS: 9963 13:42:41 -22.704781 0.0140 BFGS: 9964 13:42:41 -22.701733 0.0331 BFGS: 9965 13:42:41 -22.704935 0.0195 BFGS: 9966 13:42:41 -22.703853 0.0194 BFGS: 9967 13:42:41 -22.704781 0.0140 BFGS: 9968 13:42:41 -22.701735 0.0330 BFGS: 9969 13:42:41 -22.704936 0.0195 BFGS: 9970 13:42:41 -22.703853 0.0194 BFGS: 9971 13:42:42 -22.704781 0.0140 BFGS: 9972 13:42:42 -22.701736 0.0330 BFGS: 9973 13:42:42 -22.704936 0.0195 BFGS: 9974 13:42:42 -22.703853 0.0194 BFGS: 9975 13:42:42 -22.704780 0.0140 BFGS: 9976 13:42:42 -22.701737 0.0330 BFGS: 9977 13:42:42 -22.704937 0.0195 BFGS: 9978 13:42:42 -22.703853 0.0194 BFGS: 9979 13:42:42 -22.704780 0.0140 BFGS: 9980 13:42:42 -22.701739 0.0330 BFGS: 9981 13:42:42 -22.704938 0.0195 BFGS: 9982 13:42:42 -22.703853 0.0194 BFGS: 9983 13:42:42 -22.704780 0.0140 BFGS: 9984 13:42:42 -22.701740 0.0330 BFGS: 9985 13:42:42 -22.704938 0.0195 BFGS: 9986 13:42:42 -22.703853 0.0194 BFGS: 9987 13:42:42 -22.704780 0.0140 BFGS: 9988 13:42:42 -22.701742 0.0330 BFGS: 9989 13:42:42 -22.704939 0.0195 BFGS: 9990 13:42:42 -22.703853 0.0194 BFGS: 9991 13:42:42 -22.704780 0.0140 BFGS: 9992 13:42:42 -22.701743 0.0330 BFGS: 9993 13:42:42 -22.704940 0.0195 BFGS: 9994 13:42:42 -22.703853 0.0194 BFGS: 9995 13:42:42 -22.704780 0.0140 BFGS: 9996 13:42:42 -22.701744 0.0330 BFGS: 9997 13:42:42 -22.704940 0.0195 BFGS: 9998 13:42:42 -22.703853 0.0194 BFGS: 9999 13:42:42 -22.704780 0.0140 BFGS: 10000 13:42:42 -22.701746 0.0330 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.023227859927719394 eV/Angstrom Maximum stress component: 0.0012508314422562728 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[0.74941331 0.25 0.93081841] [0.75058669 0.75 0.43081841] [0.25058669 0.75 0.06918159] [0.24941331 0.25 0.56918159] [0.61907266 0.25 0.57762988] [0.88092734 0.75 0.07762988] [0.38092734 0.75 0.42237012] [0.11907266 0.25 0.92237012] [0.94895619 0.25 0.38699625] [0.55104381 0.75 0.88699625] [0.05104381 0.75 0.61300375] [0.44895619 0.25 0.11300375]] cellpar = Cell([[6.258642527594357, 2.6364938633759582e-36, 0.0], [1.252844813189941e-36, 3.757981346619125, 0.0], [0.0, 0.0, 7.055996051647638]]) forces = [[-2.32278599e-02 1.48226227e-30 -1.84375815e-02] [ 2.32278599e-02 1.48226229e-30 -1.84375815e-02] [ 2.32278599e-02 1.48226229e-30 1.84375815e-02] [-2.32278599e-02 -1.48226229e-30 1.84375815e-02] [-2.26554028e-02 -5.55848366e-31 2.15451840e-02] [ 2.26554028e-02 3.70565580e-31 2.15451840e-02] [ 2.26554028e-02 7.41131151e-31 -2.15451840e-02] [-2.26554028e-02 -1.85282795e-31 -2.15451840e-02] [ 5.07469341e-04 2.13774760e-40 -1.33634581e-03] [-5.07469341e-04 3.70565571e-31 -1.33634581e-03] [-5.07469341e-04 -2.13774760e-40 1.33634581e-03] [ 5.07469341e-04 -3.70565571e-31 1.33634581e-03]] stress = [-2.15344126e-04 -1.25083144e-03 -6.63362544e-04 0.00000000e+00 0.00000000e+00 -4.19252526e-33] energy per atom = -1.854982453280382 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0