element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: A3B7C2_oI96_46_ab2c_2b6c_abc Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', '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', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['22.2409', '0.23102033', '0.51930003', '0.42519209', '0.67726115', '0.99927361', '0.72200132', '0.74624252', '0.53285794', '0.20861583', '0.9009792', '0.42651704', '0.53237005', '0.66864597', '0.50255428', '0.94585819', '0.6045498', '0.50549165', '0.65296927', '0.54134011', '0.18761105', '0.76690004', '0.59699754', '0.74351082', '0.83943445', '0.59236153', '0.19400401', '0.97125023', '0.84088778', '0.3003992', '0.28144038', '0.80870361', '0.79553873', '0.099100736', '0.95875448', '0.68066063', '0.095950358', '0.60089107', '0.059409557', '0.84394546'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.42519209] [0.25 0.99927361 0.72200132] [0.16864597 0.00255428 0.44585819] [0.1045498 0.00549165 0.15296927] [0.25 0.74624252 0.53285794] [0.25 0.20861583 0.9009792 ] [0.04134011 0.68761105 0.26690004] [0.09699754 0.24351082 0.33943445] [0.09236153 0.69400401 0.47125023] [0.34088778 0.8003992 0.78144038] [0.30870361 0.29553873 0.59910074] [0.45875448 0.18066063 0.59595036] [0. 0. 0.67726115] [0.25 0.42651704 0.53237005] [0.10089107 0.55940956 0.34394546]] spacegroup = 46 cell = [[22.2409, 0, 0], [0, 5.1381, 0], [0, 0, 11.5497]] ========================================= Step Time Energy fmax BFGS: 0 09:11:46 -610.579579 29.364776 BFGS: 1 09:11:46 -622.779890 16.512869 BFGS: 2 09:11:46 -638.806239 2.555907 BFGS: 3 09:11:46 -639.585769 2.033878 BFGS: 4 09:11:47 -640.269391 7.589614 BFGS: 5 09:11:47 -640.966521 1.325279 BFGS: 6 09:11:47 -641.368867 1.360531 BFGS: 7 09:11:48 -641.786374 0.937610 BFGS: 8 09:11:48 -641.919299 0.736140 BFGS: 9 09:11:48 -642.137663 0.642439 BFGS: 10 09:11:49 -642.266621 0.535970 BFGS: 11 09:11:50 -642.519521 0.418089 BFGS: 12 09:11:50 -642.603516 0.336555 BFGS: 13 09:11:50 -642.690723 0.356628 BFGS: 14 09:11:51 -642.754303 0.305324 BFGS: 15 09:11:52 -642.796945 0.291863 BFGS: 16 09:11:52 -642.825568 0.278775 BFGS: 17 09:11:53 -642.857305 0.265348 BFGS: 18 09:11:53 -642.883791 0.245791 BFGS: 19 09:11:53 -642.910458 0.245082 BFGS: 20 09:11:54 -642.929241 0.239647 BFGS: 21 09:11:55 -642.953421 0.265774 BFGS: 22 09:11:56 -642.976457 0.252088 BFGS: 23 09:11:57 -643.002033 0.291851 BFGS: 24 09:11:58 -643.026647 0.356765 BFGS: 25 09:11:58 -643.045113 0.309953 BFGS: 26 09:11:59 -643.070725 0.265616 BFGS: 27 09:12:00 -643.088534 0.271845 BFGS: 28 09:12:01 -643.112420 0.208110 BFGS: 29 09:12:01 -643.143567 0.315642 BFGS: 30 09:12:02 -643.159942 0.279751 BFGS: 31 09:12:02 -643.170106 0.291571 BFGS: 32 09:12:03 -643.178813 0.216401 BFGS: 33 09:12:03 -643.188181 0.213284 BFGS: 34 09:12:04 -643.205428 0.229543 BFGS: 35 09:12:04 -643.214666 0.201981 BFGS: 36 09:12:05 -643.224747 0.179058 BFGS: 37 09:12:05 -643.234959 0.157739 BFGS: 38 09:12:05 -643.244923 0.148709 BFGS: 39 09:12:06 -643.254439 0.139418 BFGS: 40 09:12:06 -643.263392 0.151584 BFGS: 41 09:12:07 -643.271767 0.157699 BFGS: 42 09:12:07 -643.279579 0.152241 BFGS: 43 09:12:08 -643.286874 0.150907 BFGS: 44 09:12:08 -643.293719 0.151091 BFGS: 45 09:12:09 -643.300199 0.149641 BFGS: 46 09:12:09 -643.306411 0.146940 BFGS: 47 09:12:10 -643.312457 0.143369 BFGS: 48 09:12:10 -643.318435 0.139263 BFGS: 49 09:12:10 -643.324436 0.134933 BFGS: 50 09:12:11 -643.330534 0.130654 BFGS: 51 09:12:11 -643.336786 0.126660 BFGS: 52 09:12:11 -643.343231 0.131672 BFGS: 53 09:12:12 -643.349892 0.133674 BFGS: 54 09:12:12 -643.356780 0.132926 BFGS: 55 09:12:13 -643.363894 0.137312 BFGS: 56 09:12:13 -643.371189 0.140881 BFGS: 57 09:12:14 -643.378457 0.142256 BFGS: 58 09:12:15 -643.385215 0.138967 BFGS: 59 09:12:15 -643.391990 0.127974 BFGS: 60 09:12:16 -643.401505 0.161895 BFGS: 61 09:12:16 -643.410229 0.168278 BFGS: 62 09:12:17 -643.415381 0.158122 BFGS: 63 09:12:17 -643.421844 0.168111 BFGS: 64 09:12:18 -643.426720 0.175549 BFGS: 65 09:12:18 -643.432249 0.180882 BFGS: 66 09:12:19 -643.438622 0.179761 BFGS: 67 09:12:19 -643.444162 0.180605 BFGS: 68 09:12:20 -643.449446 0.170796 BFGS: 69 09:12:21 -643.453864 0.166220 BFGS: 70 09:12:21 -643.459158 0.154863 BFGS: 71 09:12:22 -643.465095 0.142499 BFGS: 72 09:12:22 -643.470577 0.159163 BFGS: 73 09:12:23 -643.475949 0.174213 BFGS: 74 09:12:23 -643.481413 0.171327 BFGS: 75 09:12:24 -643.487011 0.152673 BFGS: 76 09:12:24 -643.492761 0.127112 BFGS: 77 09:12:25 -643.498631 0.117011 BFGS: 78 09:12:26 -643.504583 0.119895 BFGS: 79 09:12:26 -643.510571 0.122337 BFGS: 80 09:12:27 -643.516566 0.124634 BFGS: 81 09:12:27 -643.522550 0.126694 BFGS: 82 09:12:27 -643.528512 0.128415 BFGS: 83 09:12:28 -643.534451 0.130964 BFGS: 84 09:12:28 -643.540367 0.133212 BFGS: 85 09:12:28 -643.546259 0.134930 BFGS: 86 09:12:28 -643.552128 0.136132 BFGS: 87 09:12:28 -643.557969 0.146404 BFGS: 88 09:12:28 -643.563780 0.155553 BFGS: 89 09:12:29 -643.569555 0.162946 BFGS: 90 09:12:29 -643.575285 0.168744 BFGS: 91 09:12:29 -643.580962 0.173081 BFGS: 92 09:12:29 -643.586575 0.176068 BFGS: 93 09:12:29 -643.592115 0.177798 BFGS: 94 09:12:30 -643.597568 0.178346 BFGS: 95 09:12:30 -643.602921 0.177774 BFGS: 96 09:12:30 -643.608163 0.176131 BFGS: 97 09:12:31 -643.613280 0.173456 BFGS: 98 09:12:31 -643.618257 0.169779 BFGS: 99 09:12:31 -643.623082 0.165117 BFGS: 100 09:12:31 -643.627741 0.159484 BFGS: 101 09:12:31 -643.632221 0.152881 BFGS: 102 09:12:31 -643.636510 0.145299 BFGS: 103 09:12:31 -643.640594 0.136722 BFGS: 104 09:12:32 -643.644465 0.131705 BFGS: 105 09:12:32 -643.648111 0.129546 BFGS: 106 09:12:33 -643.651527 0.125833 BFGS: 107 09:12:33 -643.654708 0.120300 BFGS: 108 09:12:33 -643.657653 0.112578 BFGS: 109 09:12:34 -643.660373 0.102116 BFGS: 110 09:12:35 -643.662887 0.088029 BFGS: 111 09:12:35 -643.665244 0.068674 BFGS: 112 09:12:36 -643.667559 0.061175 BFGS: 113 09:12:37 -643.669839 0.064721 BFGS: 114 09:12:37 -643.672038 0.057441 BFGS: 115 09:12:38 -643.674728 0.058916 BFGS: 116 09:12:38 -643.676261 0.060323 BFGS: 117 09:12:39 -643.677117 0.049687 BFGS: 118 09:12:39 -643.678010 0.032745 BFGS: 119 09:12:40 -643.678913 0.022446 BFGS: 120 09:12:40 -643.679431 0.024644 BFGS: 121 09:12:41 -643.679559 0.019056 BFGS: 122 09:12:41 -643.679605 0.016826 BFGS: 123 09:12:42 -643.679679 0.018774 BFGS: 124 09:12:42 -643.679788 0.019098 BFGS: 125 09:12:43 -643.679889 0.017808 BFGS: 126 09:12:43 -643.679958 0.016870 BFGS: 127 09:12:44 -643.680022 0.015902 BFGS: 128 09:12:44 -643.680095 0.015332 BFGS: 129 09:12:45 -643.680144 0.015156 BFGS: 130 09:12:45 -643.680160 0.016214 BFGS: 131 09:12:46 -643.680166 0.017045 BFGS: 132 09:12:47 -643.680198 0.018400 BFGS: 133 09:12:47 -643.680283 0.018673 BFGS: 134 09:12:48 -643.680438 0.018617 BFGS: 135 09:12:48 -643.680632 0.018739 BFGS: 136 09:12:48 -643.680853 0.019968 BFGS: 137 09:12:49 -643.681105 0.023645 BFGS: 138 09:12:49 -643.681369 0.017955 BFGS: 139 09:12:50 -643.681539 0.012742 BFGS: 140 09:12:50 -643.681602 0.013056 BFGS: 141 09:12:51 -643.681651 0.011679 BFGS: 142 09:12:51 -643.681748 0.012400 BFGS: 143 09:12:52 -643.681895 0.008888 BFGS: 144 09:12:52 -643.682034 0.006347 BFGS: 145 09:12:52 -643.682119 0.008214 BFGS: 146 09:12:53 -643.682168 0.005294 BFGS: 147 09:12:54 -643.682193 0.003392 BFGS: 148 09:12:55 -643.682195 0.001911 BFGS: 149 09:12:55 -643.682194 0.002216 BFGS: 150 09:12:55 -643.682196 0.002340 BFGS: 151 09:12:55 -643.682203 0.001412 BFGS: 152 09:12:55 -643.682211 0.001233 BFGS: 153 09:12:56 -643.682215 0.000943 BFGS: 154 09:12:56 -643.682213 0.000753 BFGS: 155 09:12:57 -643.682208 0.000716 BFGS: 156 09:12:57 -643.682199 0.000738 BFGS: 157 09:12:57 -643.682192 0.000763 BFGS: 158 09:12:58 -643.682190 0.000626 BFGS: 159 09:12:58 -643.682191 0.000587 BFGS: 160 09:12:58 -643.682193 0.000483 BFGS: 161 09:12:59 -643.682193 0.000507 BFGS: 162 09:12:59 -643.682190 0.000386 BFGS: 163 09:12:59 -643.682185 0.000245 BFGS: 164 09:13:00 -643.682180 0.000190 BFGS: 165 09:13:00 -643.682177 0.000170 BFGS: 166 09:13:01 -643.682177 0.000140 BFGS: 167 09:13:01 -643.682178 0.000112 BFGS: 168 09:13:02 -643.682178 0.000079 BFGS: 169 09:13:02 -643.682179 0.000063 BFGS: 170 09:13:03 -643.682178 0.000057 BFGS: 171 09:13:03 -643.682177 0.000028 BFGS: 172 09:13:03 -643.682177 0.000022 BFGS: 173 09:13:04 -643.682177 0.000020 BFGS: 174 09:13:04 -643.682177 0.000020 BFGS: 175 09:13:05 -643.682177 0.000012 BFGS: 176 09:13:06 -643.682177 0.000006 BFGS: 177 09:13:06 -643.682177 0.000003 BFGS: 178 09:13:07 -643.682177 0.000002 BFGS: 179 09:13:07 -643.682177 0.000002 BFGS: 180 09:13:08 -643.682177 0.000002 BFGS: 181 09:13:08 -643.682177 0.000001 BFGS: 182 09:13:09 -643.682177 0.000001 BFGS: 183 09:13:09 -643.682177 0.000000 BFGS: 184 09:13:09 -643.682177 0.000000 BFGS: 185 09:13:10 -643.682177 0.000001 BFGS: 186 09:13:10 -643.682177 0.000001 BFGS: 187 09:13:11 -643.682177 0.000001 BFGS: 188 09:13:11 -643.682177 0.000000 BFGS: 189 09:13:12 -643.682177 0.000000 BFGS: 190 09:13:12 -643.682177 0.000000 BFGS: 191 09:13:12 -643.682177 0.000000 BFGS: 192 09:13:13 -643.682177 0.000000 BFGS: 193 09:13:13 -643.682177 0.000001 BFGS: 194 09:13:13 -643.682177 0.000000 BFGS: 195 09:13:14 -643.682177 0.000000 BFGS: 196 09:13:14 -643.682177 0.000000 BFGS: 197 09:13:14 -643.682177 0.000000 BFGS: 198 09:13:15 -643.682177 0.000000 BFGS: 199 09:13:15 -643.682177 0.000000 BFGS: 200 09:13:16 -643.682177 0.000000 BFGS: 201 09:13:16 -643.682177 0.000000 BFGS: 202 09:13:17 -643.682177 0.000000 BFGS: 203 09:13:17 -643.682177 0.000000 BFGS: 204 09:13:18 -643.682177 0.000000 BFGS: 205 09:13:18 -643.682177 0.000000 BFGS: 206 09:13:18 -643.682177 0.000000 BFGS: 207 09:13:19 -643.682177 0.000000 BFGS: 208 09:13:19 -643.682177 0.000000 BFGS: 209 09:13:20 -643.682177 0.000000 BFGS: 210 09:13:20 -643.682177 0.000000 BFGS: 211 09:13:21 -643.682177 0.000000 BFGS: 212 09:13:21 -643.682177 0.000000 BFGS: 213 09:13:21 -643.682177 0.000000 BFGS: 214 09:13:22 -643.682177 0.000001 BFGS: 215 09:13:22 -643.682177 0.000000 BFGS: 216 09:13:23 -643.682177 0.000000 BFGS: 217 09:13:23 -643.682177 0.000000 BFGS: 218 09:13:24 -643.682177 0.000000 BFGS: 219 09:13:24 -643.682177 0.000000 BFGS: 220 09:13:25 -643.682177 0.000000 BFGS: 221 09:13:25 -643.682177 0.000000 BFGS: 222 09:13:27 -643.682177 0.000000 BFGS: 223 09:13:27 -643.682177 0.000000 BFGS: 224 09:13:28 -643.682177 0.000000 BFGS: 225 09:13:29 -643.682177 0.000000 BFGS: 226 09:13:29 -643.682177 0.000000 BFGS: 227 09:13:30 -643.682177 0.000000 BFGS: 228 09:13:30 -643.682177 0.000000 BFGS: 229 09:13:30 -643.682177 0.000000 BFGS: 230 09:13:31 -643.682177 0.000000 BFGS: 231 09:13:31 -643.682177 0.000000 BFGS: 232 09:13:32 -643.682177 0.000000 BFGS: 233 09:13:32 -643.682177 0.000000 BFGS: 234 09:13:33 -643.682177 0.000001 BFGS: 235 09:13:33 -643.682177 0.000000 BFGS: 236 09:13:33 -643.682177 0.000000 BFGS: 237 09:13:34 -643.682177 0.000000 BFGS: 238 09:13:34 -643.682177 0.000000 BFGS: 239 09:13:35 -643.682177 0.000000 BFGS: 240 09:13:36 -643.682177 0.000000 BFGS: 241 09:13:37 -643.682177 0.000000 BFGS: 242 09:13:37 -643.682177 0.000000 BFGS: 243 09:13:38 -643.682177 0.000000 BFGS: 244 09:13:38 -643.682177 0.000000 BFGS: 245 09:13:38 -643.682177 0.000000 BFGS: 246 09:13:39 -643.682177 0.000000 BFGS: 247 09:13:39 -643.682177 0.000000 BFGS: 248 09:13:40 -643.682177 0.000000 BFGS: 249 09:13:40 -643.682177 0.000000 BFGS: 250 09:13:40 -643.682177 0.000000 BFGS: 251 09:13:40 -643.682177 0.000000 BFGS: 252 09:13:40 -643.682177 0.000000 BFGS: 253 09:13:41 -643.682177 0.000000 BFGS: 254 09:13:41 -643.682177 0.000000 BFGS: 255 09:13:41 -643.682177 0.000000 BFGS: 256 09:13:41 -643.682177 0.000000 BFGS: 257 09:13:41 -643.682177 0.000000 BFGS: 258 09:13:42 -643.682177 0.000000 BFGS: 259 09:13:42 -643.682177 0.000000 BFGS: 260 09:13:43 -643.682177 0.000000 BFGS: 261 09:13:43 -643.682177 0.000000 BFGS: 262 09:13:44 -643.682177 0.000000 BFGS: 263 09:13:45 -643.682177 0.000000 BFGS: 264 09:13:45 -643.682177 0.000000 BFGS: 265 09:13:45 -643.682177 0.000000 BFGS: 266 09:13:45 -643.682177 0.000000 BFGS: 267 09:13:45 -643.682177 0.000000 BFGS: 268 09:13:45 -643.682177 0.000001 BFGS: 269 09:13:46 -643.682177 0.000000 BFGS: 270 09:13:46 -643.682177 0.000000 BFGS: 271 09:13:47 -643.682177 0.000000 BFGS: 272 09:13:48 -643.682177 0.000000 BFGS: 273 09:13:48 -643.682177 0.000000 BFGS: 274 09:13:49 -643.682177 0.000000 BFGS: 275 09:13:50 -643.682177 0.000000 BFGS: 276 09:13:50 -643.682177 0.000000 BFGS: 277 09:13:51 -643.682177 0.000001 BFGS: 278 09:13:51 -643.682177 0.000000 BFGS: 279 09:13:52 -643.682177 0.000000 BFGS: 280 09:13:52 -643.682177 0.000000 BFGS: 281 09:13:53 -643.682177 0.000000 BFGS: 282 09:13:53 -643.682177 0.000001 BFGS: 283 09:13:54 -643.682177 0.000001 BFGS: 284 09:13:54 -643.682177 0.000000 BFGS: 285 09:13:55 -643.682177 0.000000 BFGS: 286 09:13:55 -643.682177 0.000000 BFGS: 287 09:13:56 -643.682177 0.000000 BFGS: 288 09:13:56 -643.682177 0.000000 BFGS: 289 09:13:57 -643.682177 0.000000 BFGS: 290 09:13:57 -643.682177 0.000000 BFGS: 291 09:13:58 -643.682177 0.000000 BFGS: 292 09:13:58 -643.682177 0.000000 BFGS: 293 09:13:59 -643.682177 0.000000 BFGS: 294 09:13:59 -643.682177 0.000000 BFGS: 295 09:14:01 -643.682177 0.000000 BFGS: 296 09:14:01 -643.682177 0.000000 BFGS: 297 09:14:01 -643.682177 0.000000 BFGS: 298 09:14:02 -643.682177 0.000000 BFGS: 299 09:14:03 -643.682177 0.000000 BFGS: 300 09:14:03 -643.682177 0.000000 BFGS: 301 09:14:04 -643.682177 0.000000 BFGS: 302 09:14:04 -643.682177 0.000000 BFGS: 303 09:14:05 -643.682177 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0.000000 BFGS: 329 09:14:17 -643.682177 0.000000 BFGS: 330 09:14:18 -643.682177 0.000000 BFGS: 331 09:14:18 -643.682177 0.000000 BFGS: 332 09:14:19 -643.682177 0.000000 BFGS: 333 09:14:19 -643.682177 0.000000 BFGS: 334 09:14:19 -643.682177 0.000000 BFGS: 335 09:14:19 -643.682177 0.000000 BFGS: 336 09:14:20 -643.682177 0.000000 BFGS: 337 09:14:21 -643.682177 0.000000 BFGS: 338 09:14:21 -643.682177 0.000000 BFGS: 339 09:14:22 -643.682177 0.000000 BFGS: 340 09:14:22 -643.682177 0.000000 BFGS: 341 09:14:23 -643.682177 0.000000 BFGS: 342 09:14:23 -643.682177 0.000000 BFGS: 343 09:14:24 -643.682177 0.000000 BFGS: 344 09:14:24 -643.682177 0.000000 BFGS: 345 09:14:25 -643.682177 0.000000 BFGS: 346 09:14:25 -643.682177 0.000000 BFGS: 347 09:14:26 -643.682177 0.000000 BFGS: 348 09:14:26 -643.682177 0.000000 BFGS: 349 09:14:27 -643.682177 0.000000 BFGS: 350 09:14:27 -643.682177 0.000000 BFGS: 351 09:14:28 -643.682177 0.000000 BFGS: 352 09:14:28 -643.682177 0.000000 BFGS: 353 09:14:28 -643.682177 0.000000 BFGS: 354 09:14:29 -643.682177 0.000000 BFGS: 355 09:14:29 -643.682177 0.000000 BFGS: 356 09:14:30 -643.682177 0.000000 BFGS: 357 09:14:30 -643.682177 0.000000 BFGS: 358 09:14:31 -643.682177 0.000000 BFGS: 359 09:14:31 -643.682177 0.000000 BFGS: 360 09:14:32 -643.682177 0.000000 BFGS: 361 09:14:33 -643.682177 0.000000 BFGS: 362 09:14:33 -643.682177 0.000000 BFGS: 363 09:14:34 -643.682177 0.000000 BFGS: 364 09:14:35 -643.682177 0.000000 BFGS: 365 09:14:35 -643.682177 0.000000 BFGS: 366 09:14:36 -643.682177 0.000000 BFGS: 367 09:14:36 -643.682177 0.000000 BFGS: 368 09:14:37 -643.682177 0.000000 BFGS: 369 09:14:37 -643.682177 0.000000 BFGS: 370 09:14:38 -643.682177 0.000000 BFGS: 371 09:14:38 -643.682177 0.000001 BFGS: 372 09:14:38 -643.682177 0.000001 BFGS: 373 09:14:39 -643.682177 0.000000 BFGS: 374 09:14:40 -643.682177 0.000000 BFGS: 375 09:14:40 -643.682177 0.000000 BFGS: 376 09:14:41 -643.682177 0.000000 BFGS: 377 09:14:41 -643.682177 0.000000 BFGS: 378 09:14:42 -643.682177 0.000000 BFGS: 379 09:14:42 -643.682177 0.000000 BFGS: 380 09:14:42 -643.682177 0.000000 BFGS: 381 09:14:43 -643.682177 0.000000 BFGS: 382 09:14:43 -643.682177 0.000001 BFGS: 383 09:14:44 -643.682177 0.000000 BFGS: 384 09:14:44 -643.682177 0.000000 BFGS: 385 09:14:45 -643.682177 0.000000 BFGS: 386 09:14:45 -643.682177 0.000000 BFGS: 387 09:14:45 -643.682177 0.000000 BFGS: 388 09:14:46 -643.682177 0.000000 BFGS: 389 09:14:46 -643.682177 0.000000 BFGS: 390 09:14:47 -643.682177 0.000000 BFGS: 391 09:14:47 -643.682177 0.000000 BFGS: 392 09:14:48 -643.682177 0.000000 BFGS: 393 09:14:48 -643.682177 0.000000 BFGS: 394 09:14:49 -643.682177 0.000000 BFGS: 395 09:14:49 -643.682177 0.000000 BFGS: 396 09:14:50 -643.682177 0.000000 BFGS: 397 09:14:50 -643.682177 0.000000 BFGS: 398 09:14:51 -643.682177 0.000000 BFGS: 399 09:14:52 -643.682177 0.000000 BFGS: 400 09:14:52 -643.682177 0.000000 BFGS: 401 09:14:53 -643.682177 0.000000 BFGS: 402 09:14:54 -643.682177 0.000000 BFGS: 403 09:14:54 -643.682177 0.000000 BFGS: 404 09:14:55 -643.682177 0.000000 BFGS: 405 09:14:55 -643.682177 0.000000 BFGS: 406 09:14:56 -643.682177 0.000000 BFGS: 407 09:14:56 -643.682177 0.000000 BFGS: 408 09:14:57 -643.682177 0.000000 BFGS: 409 09:14:57 -643.682177 0.000000 BFGS: 410 09:14:58 -643.682177 0.000000 BFGS: 411 09:14:59 -643.682177 0.000000 BFGS: 412 09:14:59 -643.682177 0.000000 BFGS: 413 09:14:59 -643.682177 0.000000 BFGS: 414 09:15:00 -643.682177 0.000000 BFGS: 415 09:15:00 -643.682177 0.000000 BFGS: 416 09:15:01 -643.682177 0.000000 BFGS: 417 09:15:01 -643.682177 0.000000 BFGS: 418 09:15:02 -643.682177 0.000000 BFGS: 419 09:15:02 -643.682177 0.000000 BFGS: 420 09:15:03 -643.682177 0.000000 BFGS: 421 09:15:03 -643.682177 0.000000 BFGS: 422 09:15:04 -643.682177 0.000000 BFGS: 423 09:15:05 -643.682177 0.000000 BFGS: 424 09:15:06 -643.682177 0.000000 BFGS: 425 09:15:06 -643.682177 0.000000 BFGS: 426 09:15:07 -643.682177 0.000000 BFGS: 427 09:15:07 -643.682177 0.000000 BFGS: 428 09:15:07 -643.682177 0.000000 BFGS: 429 09:15:08 -643.682177 0.000000 BFGS: 430 09:15:08 -643.682177 0.000000 BFGS: 431 09:15:08 -643.682177 0.000000 BFGS: 432 09:15:09 -643.682177 0.000000 BFGS: 433 09:15:09 -643.682177 0.000000 BFGS: 434 09:15:10 -643.682177 0.000000 BFGS: 435 09:15:10 -643.682177 0.000000 BFGS: 436 09:15:11 -643.682177 0.000000 Minimization converged after 436 steps. Maximum force component: 8.705845028590615e-09 eV/Angstrom Maximum stress component: 2.46552467447648e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', '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'] basis = [[0. 0. 0.39728135] [0.5 0. 0.39728135] [0.5 0.5 0.89728135] [0. 0.5 0.89728135] [0.25 0.02313865 0.72075488] [0.75 0.97686135 0.72075488] [0.75 0.52313865 0.22075488] [0.25 0.47686135 0.22075488] [0.16929497 0.00968428 0.45073457] [0.83070503 0.99031572 0.45073457] [0.66929497 0.99031572 0.45073457] [0.33070503 0.00968428 0.45073457] [0.66929497 0.50968428 0.95073457] [0.33070503 0.49031572 0.95073457] [0.16929497 0.49031572 0.95073457] [0.83070503 0.50968428 0.95073457] [0.10835089 0.98788204 0.16017417] [0.89164911 0.01211796 0.16017417] [0.60835089 0.01211796 0.16017417] [0.39164911 0.98788204 0.16017417] [0.60835089 0.48788204 0.66017417] [0.39164911 0.51211796 0.66017417] [0.10835089 0.51211796 0.66017417] [0.89164911 0.48788204 0.66017417] [0.25 0.75256416 0.5358468 ] [0.75 0.24743584 0.5358468 ] [0.75 0.25256416 0.0358468 ] [0.25 0.74743584 0.0358468 ] [0.25 0.21264716 0.91865883] [0.75 0.78735284 0.91865883] [0.75 0.71264716 0.41865883] [0.25 0.28735284 0.41865883] [0.04841392 0.66752068 0.25303003] [0.95158608 0.33247932 0.25303003] [0.54841392 0.33247932 0.25303003] [0.45158608 0.66752068 0.25303003] [0.54841392 0.16752068 0.75303003] [0.45158608 0.83247932 0.75303003] [0.04841392 0.83247932 0.75303003] [0.95158608 0.16752068 0.75303003] [0.10379474 0.24303715 0.35033999] [0.89620526 0.75696285 0.35033999] [0.60379474 0.75696285 0.35033999] [0.39620526 0.24303715 0.35033999] [0.60379474 0.74303715 0.85033999] [0.39620526 0.25696285 0.85033999] [0.10379474 0.25696285 0.85033999] [0.89620526 0.74303715 0.85033999] [0.0942692 0.71331851 0.46075673] [0.9057308 0.28668149 0.46075673] [0.5942692 0.28668149 0.46075673] [0.4057308 0.71331851 0.46075673] [0.5942692 0.21331851 0.96075673] [0.4057308 0.78668149 0.96075673] [0.0942692 0.78668149 0.96075673] [0.9057308 0.21331851 0.96075673] [0.33345535 0.81171743 0.78125635] [0.66654465 0.18828257 0.78125635] [0.83345535 0.18828257 0.78125635] [0.16654465 0.81171743 0.78125635] [0.83345535 0.31171743 0.28125635] [0.16654465 0.68828257 0.28125635] [0.33345535 0.68828257 0.28125635] [0.66654465 0.31171743 0.28125635] [0.30883182 0.30975876 0.6092952 ] [0.69116818 0.69024124 0.6092952 ] [0.80883182 0.69024124 0.6092952 ] [0.19116818 0.30975876 0.6092952 ] [0.80883182 0.80975876 0.1092952 ] [0.19116818 0.19024124 0.1092952 ] [0.30883182 0.19024124 0.1092952 ] [0.69116818 0.80975876 0.1092952 ] [0.4594496 0.20884187 0.59456189] [0.5405504 0.79115813 0.59456189] [0.9594496 0.79115813 0.59456189] [0.0405504 0.20884187 0.59456189] [0.9594496 0.70884187 0.09456189] [0.0405504 0.29115813 0.09456189] [0.4594496 0.29115813 0.09456189] [0.5405504 0.70884187 0.09456189] [0. 0. 0.66625003] [0.5 0. 0.66625003] [0.5 0.5 0.16625003] [0. 0.5 0.16625003] [0.25 0.43270016 0.54112398] [0.75 0.56729984 0.54112398] [0.75 0.93270016 0.04112398] [0.25 0.06729984 0.04112398] [0.10533342 0.56127794 0.34207313] [0.89466658 0.43872206 0.34207313] [0.60533342 0.43872206 0.34207313] [0.39466658 0.56127794 0.34207313] [0.60533342 0.06127794 0.84207313] [0.39466658 0.93872206 0.84207313] [0.10533342 0.93872206 0.84207313] [0.89466658 0.06127794 0.84207313]] cellpar = Cell([21.424157073259213, 5.082422385708673, 11.852060567311526]) forces = [[ 0.00000000e+00 0.00000000e+00 -1.30064004e-09] [ 0.00000000e+00 0.00000000e+00 -1.30064004e-09] [ 0.00000000e+00 0.00000000e+00 -1.30064004e-09] [ 0.00000000e+00 0.00000000e+00 -1.30064004e-09] [-4.43041184e-24 7.03145248e-10 -1.79677790e-09] [ 0.00000000e+00 -7.03145248e-10 -1.79677790e-09] [ 0.00000000e+00 7.03145248e-10 -1.79677790e-09] [ 1.32912355e-23 -7.03145248e-10 -1.79677790e-09] [ 2.82634296e-10 1.99662170e-09 4.70223266e-10] [-2.82634296e-10 -1.99662170e-09 4.70223266e-10] [ 2.82634296e-10 -1.99662170e-09 4.70223266e-10] [-2.82634296e-10 1.99662170e-09 4.70223266e-10] [ 2.82634296e-10 1.99662170e-09 4.70223266e-10] [-2.82634296e-10 -1.99662170e-09 4.70223266e-10] [ 2.82634296e-10 -1.99662170e-09 4.70223266e-10] [-2.82634296e-10 1.99662170e-09 4.70223266e-10] [ 8.07432557e-09 4.86359205e-10 4.55279947e-10] [-8.07432557e-09 -4.86359205e-10 4.55279947e-10] [ 8.07432557e-09 -4.86359205e-10 4.55279947e-10] [-8.07432557e-09 4.86359205e-10 4.55279947e-10] [ 8.07432557e-09 4.86359205e-10 4.55279947e-10] [-8.07432557e-09 -4.86359205e-10 4.55279947e-10] [ 8.07432557e-09 -4.86359205e-10 4.55279947e-10] [-8.07432557e-09 4.86359205e-10 4.55279947e-10] [ 4.43041184e-24 8.51445755e-10 1.67328111e-09] [ 1.77216474e-23 -8.51445755e-10 1.67328111e-09] [ 1.77216474e-23 8.51445755e-10 1.67328111e-09] [ 4.43041184e-24 -8.51445755e-10 1.67328111e-09] [ 0.00000000e+00 -3.93366557e-09 -2.32481484e-09] [ 0.00000000e+00 3.93366557e-09 -2.32481484e-09] [ 0.00000000e+00 -3.93366557e-09 -2.32481484e-09] [ 0.00000000e+00 3.93366557e-09 -2.32481484e-09] [ 3.20450192e-09 3.58479047e-09 3.83174566e-10] [-3.20450192e-09 -3.58479047e-09 3.83174566e-10] [ 3.20450192e-09 -3.58479047e-09 3.83174566e-10] [-3.20450192e-09 3.58479047e-09 3.83174566e-10] [ 3.20450192e-09 3.58479047e-09 3.83174566e-10] [-3.20450192e-09 -3.58479047e-09 3.83174566e-10] [ 3.20450192e-09 -3.58479047e-09 3.83174566e-10] [-3.20450192e-09 3.58479047e-09 3.83174566e-10] [-7.43392386e-10 1.56006417e-09 -3.40209645e-10] [ 7.43392386e-10 -1.56006417e-09 -3.40209645e-10] [-7.43392386e-10 -1.56006417e-09 -3.40209645e-10] [ 7.43392386e-10 1.56006417e-09 -3.40209645e-10] [-7.43392386e-10 1.56006417e-09 -3.40209645e-10] [ 7.43392386e-10 -1.56006417e-09 -3.40209645e-10] [-7.43392386e-10 -1.56006417e-09 -3.40209645e-10] [ 7.43392386e-10 1.56006417e-09 -3.40209645e-10] [-4.35249598e-10 -7.88855855e-10 -1.36179327e-09] [ 4.35249598e-10 7.88855855e-10 -1.36179327e-09] [-4.35249598e-10 7.88855855e-10 -1.36179327e-09] [ 4.35249598e-10 -7.88855855e-10 -1.36179327e-09] [-4.35249598e-10 -7.88855855e-10 -1.36179327e-09] [ 4.35249598e-10 7.88855855e-10 -1.36179327e-09] [-4.35249598e-10 7.88855855e-10 -1.36179327e-09] [ 4.35249598e-10 -7.88855855e-10 -1.36179327e-09] [-1.03543908e-10 4.26542218e-09 -1.54802079e-09] [ 1.03543908e-10 -4.26542218e-09 -1.54802079e-09] [-1.03543908e-10 -4.26542218e-09 -1.54802079e-09] [ 1.03543908e-10 4.26542218e-09 -1.54802079e-09] [-1.03543908e-10 4.26542218e-09 -1.54802079e-09] [ 1.03543908e-10 -4.26542218e-09 -1.54802079e-09] [-1.03543908e-10 -4.26542218e-09 -1.54802079e-09] [ 1.03543908e-10 4.26542218e-09 -1.54802079e-09] [ 1.85948124e-09 -1.51735301e-09 1.44576508e-09] [-1.85948124e-09 1.51735301e-09 1.44576508e-09] [ 1.85948124e-09 1.51735301e-09 1.44576508e-09] [-1.85948124e-09 -1.51735301e-09 1.44576508e-09] [ 1.85948124e-09 -1.51735301e-09 1.44576508e-09] [-1.85948124e-09 1.51735301e-09 1.44576508e-09] [ 1.85948124e-09 1.51735301e-09 1.44576508e-09] [-1.85948124e-09 -1.51735301e-09 1.44576508e-09] [ 2.78204061e-09 -1.44609400e-09 -3.89025724e-10] [-2.78204061e-09 1.44609400e-09 -3.89025724e-10] [ 2.78204061e-09 1.44609400e-09 -3.89025724e-10] [-2.78204061e-09 -1.44609400e-09 -3.89025724e-10] [ 2.78204061e-09 -1.44609400e-09 -3.89025724e-10] [-2.78204061e-09 1.44609400e-09 -3.89025724e-10] [ 2.78204061e-09 1.44609400e-09 -3.89025724e-10] [-2.78204061e-09 -1.44609400e-09 -3.89025724e-10] [ 0.00000000e+00 0.00000000e+00 -8.70584503e-09] [ 0.00000000e+00 0.00000000e+00 -8.70584503e-09] [ 0.00000000e+00 0.00000000e+00 -8.70584503e-09] [ 0.00000000e+00 0.00000000e+00 -8.70584503e-09] [ 1.32912355e-23 -5.81992343e-09 5.60223541e-09] [-1.77216474e-23 5.81992343e-09 5.60223541e-09] [-1.77216474e-23 -5.81992343e-09 5.60223541e-09] [-8.86082369e-24 5.81992343e-09 5.60223541e-09] [ 8.37182354e-09 1.22961060e-09 4.31089100e-09] [-8.37182354e-09 -1.22961060e-09 4.31089100e-09] [ 8.37182354e-09 -1.22961060e-09 4.31089100e-09] [-8.37182354e-09 1.22961060e-09 4.31089100e-09] [ 8.37182354e-09 1.22961060e-09 4.31089100e-09] [-8.37182354e-09 -1.22961060e-09 4.31089100e-09] [ 8.37182354e-09 -1.22961060e-09 4.31089100e-09] [-8.37182354e-09 1.22961060e-09 4.31089100e-09]] stress = [1.78484225e-10 2.46552467e-10 1.88515177e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.60223644460109 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0