element(s): ['Ca', 'Si'] AFLOW prototype label: A5B3_tI32_140_cl_ah Parameter names: ['a', 'c/a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.6355', '1.9327222', '0.6125827', '0.82061071', '0.14040485'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.82061071 0.32061071 0.14040485] [0. 0. 0.25 ] [0.6125827 0.1125827 0. ]] spacegroup = 140 cell = [[7.6355, 0, 0], [0, 7.6355, 0], [0, 0, 14.7573]] ========================================= Step Time Energy fmax BFGS: 0 16:37:48 -606.383431 14.596800 BFGS: 1 16:37:49 -607.761708 14.442727 BFGS: 2 16:37:49 -608.598956 14.301272 BFGS: 3 16:37:49 -609.124518 14.168111 BFGS: 4 16:37:49 -609.441431 14.040998 BFGS: 5 16:37:49 -609.605495 13.918855 BFGS: 6 16:37:49 -609.651836 13.800770 BFGS: 7 16:37:50 -609.603707 13.686196 BFGS: 8 16:37:50 -609.478026 13.574679 BFGS: 9 16:37:50 -609.287439 13.465871 BFGS: 10 16:37:50 -609.041854 13.359494 BFGS: 11 16:37:50 -608.749060 13.255317 BFGS: 12 16:37:50 -608.415353 13.153153 BFGS: 13 16:37:50 -608.045963 13.052798 BFGS: 14 16:37:51 -607.645106 12.954202 BFGS: 15 16:37:51 -607.217130 12.857043 BFGS: 16 16:37:51 -606.764080 12.761538 BFGS: 17 16:37:51 -606.289234 12.667434 BFGS: 18 16:37:51 -605.794752 12.574615 BFGS: 19 16:37:51 -605.282688 12.483094 BFGS: 20 16:37:51 -604.754726 12.392769 BFGS: 21 16:37:51 -604.212625 12.303576 BFGS: 22 16:37:52 -603.657387 12.215480 BFGS: 23 16:37:52 -603.090489 12.128425 BFGS: 24 16:37:52 -602.512940 12.042372 BFGS: 25 16:37:52 -601.925744 11.957245 BFGS: 26 16:37:52 -601.329653 11.873098 BFGS: 27 16:37:52 -600.725485 11.789820 BFGS: 28 16:37:52 -600.113634 11.707458 BFGS: 29 16:37:52 -599.495270 11.625816 BFGS: 30 16:37:52 -598.870473 11.545085 BFGS: 31 16:37:53 -598.239649 11.465214 BFGS: 32 16:37:53 -597.603700 11.386087 BFGS: 33 16:37:54 -596.962624 11.307764 BFGS: 34 16:37:54 -596.316834 11.230199 BFGS: 35 16:37:54 -595.666943 11.153361 BFGS: 36 16:37:54 -595.013114 11.077242 BFGS: 37 16:37:54 -594.355591 11.001828 BFGS: 38 16:37:55 -593.694766 10.927105 BFGS: 39 16:37:55 -593.030815 10.853058 BFGS: 40 16:37:55 -592.364338 10.779559 BFGS: 41 16:37:55 -591.694689 10.706840 BFGS: 42 16:37:55 -591.022691 10.634758 BFGS: 43 16:37:55 -590.348310 10.563312 BFGS: 44 16:37:55 -589.671842 10.492487 BFGS: 45 16:37:55 -588.993648 10.422176 BFGS: 46 16:37:55 -588.313708 10.352495 BFGS: 47 16:37:55 -587.631749 10.283486 BFGS: 48 16:37:55 -586.948307 10.215062 BFGS: 49 16:37:56 -586.263341 10.147208 BFGS: 50 16:37:56 -585.577176 10.079931 BFGS: 51 16:37:56 -584.889645 10.013224 BFGS: 52 16:37:56 -584.201169 9.947069 BFGS: 53 16:37:56 -583.511568 9.881466 BFGS: 54 16:37:57 -582.821220 9.816401 BFGS: 55 16:37:57 -582.130191 9.751838 BFGS: 56 16:37:57 -581.438318 9.687838 BFGS: 57 16:37:57 -580.745695 9.624364 BFGS: 58 16:37:57 -580.052951 9.561341 BFGS: 59 16:37:58 -579.359208 9.498898 BFGS: 60 16:37:58 -578.665167 9.436954 BFGS: 61 16:37:58 -577.970839 9.375510 BFGS: 62 16:37:58 -577.276099 9.314561 BFGS: 63 16:37:58 -576.581510 9.254038 BFGS: 64 16:37:58 -575.888219 9.193849 BFGS: 65 16:37:58 -575.193198 9.134349 BFGS: 66 16:37:58 -574.497288 8.860156 BFGS: 67 16:37:58 -573.818218 8.802185 BFGS: 68 16:37:58 -573.138364 8.744693 BFGS: 69 16:37:59 -572.457801 8.687673 BFGS: 70 16:37:59 -571.776706 8.631116 BFGS: 71 16:37:59 -571.095153 8.575008 BFGS: 72 16:37:59 -570.413223 8.519333 BFGS: 73 16:37:59 -569.731077 8.464077 BFGS: 74 16:37:59 -569.048968 8.409170 BFGS: 75 16:37:59 -568.366173 8.354863 BFGS: 76 16:37:59 -567.683199 8.300993 BFGS: 77 16:38:00 -567.000267 8.247546 BFGS: 78 16:38:00 -566.317287 8.194524 BFGS: 79 16:38:00 -565.634493 8.141917 BFGS: 80 16:38:00 -564.951928 8.089720 BFGS: 81 16:38:00 -564.268449 7.618659 BFGS: 82 16:38:00 -563.613868 7.568128 BFGS: 83 16:38:01 -562.958331 7.518000 BFGS: 84 16:38:01 -562.301641 7.468312 BFGS: 85 16:38:01 -561.644089 7.419037 BFGS: 86 16:38:01 -560.985773 7.370168 BFGS: 87 16:38:01 -560.326951 7.321695 BFGS: 88 16:38:02 -559.667590 7.273619 BFGS: 89 16:38:02 -559.007849 7.225929 BFGS: 90 16:38:02 -558.347784 7.178624 BFGS: 91 16:38:02 -557.687545 7.131696 BFGS: 92 16:38:02 -557.027850 7.333172 BFGS: 93 16:38:02 -556.367280 7.038864 BFGS: 94 16:38:03 -555.720826 6.992885 BFGS: 95 16:38:03 -555.073621 6.947280 BFGS: 96 16:38:03 -554.425745 6.902048 BFGS: 97 16:38:03 -553.777629 6.857128 BFGS: 98 16:38:04 -553.128801 6.812621 BFGS: 99 16:38:04 -552.479832 6.768441 BFGS: 100 16:38:05 -551.830524 6.724637 BFGS: 101 16:38:05 -551.181101 6.681178 BFGS: 102 16:38:06 -550.531904 6.638006 BFGS: 103 16:38:06 -549.882477 6.595224 BFGS: 104 16:38:07 -549.233234 6.552771 BFGS: 105 16:38:07 -548.584274 6.510641 BFGS: 106 16:38:07 -547.935500 6.468839 BFGS: 107 16:38:08 -547.287067 6.427355 BFGS: 108 16:38:08 -546.639108 6.386182 BFGS: 109 16:38:09 -545.991740 6.345295 BFGS: 110 16:38:09 -545.344712 6.304744 BFGS: 111 16:38:09 -544.698389 6.264460 BFGS: 112 16:38:10 -544.052598 6.224512 BFGS: 113 16:38:10 -543.407426 6.184862 BFGS: 114 16:38:10 -542.762949 6.145506 BFGS: 115 16:38:10 -542.119294 6.106437 BFGS: 116 16:38:11 -541.476363 6.067658 BFGS: 117 16:38:11 -540.834478 6.029100 BFGS: 118 16:38:11 -540.194471 6.341847 BFGS: 119 16:38:12 -539.554445 6.186329 BFGS: 120 16:38:12 -538.919492 5.915065 BFGS: 121 16:38:12 -538.294808 5.877587 BFGS: 122 16:38:12 -537.670287 5.840391 BFGS: 123 16:38:13 -537.045961 5.803474 BFGS: 124 16:38:13 -536.421944 5.766830 BFGS: 125 16:38:14 -535.798290 5.730458 BFGS: 126 16:38:14 -535.175571 5.924271 BFGS: 127 16:38:14 -534.551386 5.658449 BFGS: 128 16:38:14 -533.936425 5.622831 BFGS: 129 16:38:15 -533.321780 5.587407 BFGS: 130 16:38:15 -532.707328 5.552244 BFGS: 131 16:38:15 -532.092929 5.517415 BFGS: 132 16:38:15 -531.478972 5.482803 BFGS: 133 16:38:15 -530.865936 5.674846 BFGS: 134 16:38:15 -530.250900 5.414346 BFGS: 135 16:38:15 -529.644428 5.380414 BFGS: 136 16:38:15 -529.037868 5.346816 BFGS: 137 16:38:15 -528.431686 5.313458 BFGS: 138 16:38:15 -527.825825 5.280343 BFGS: 139 16:38:15 -527.220282 5.247468 BFGS: 140 16:38:15 -526.615249 5.214828 BFGS: 141 16:38:15 -526.010860 5.182416 BFGS: 142 16:38:15 -525.406863 5.150240 BFGS: 143 16:38:15 -524.804178 5.339771 BFGS: 144 16:38:15 -524.199417 5.086461 BFGS: 145 16:38:15 -523.602023 5.054952 BFGS: 146 16:38:15 -523.005063 5.023666 BFGS: 147 16:38:15 -522.408650 4.992601 BFGS: 148 16:38:16 -521.812886 4.961752 BFGS: 149 16:38:16 -521.217604 4.931120 BFGS: 150 16:38:16 -520.623011 4.900701 BFGS: 151 16:38:16 -520.029168 4.870492 BFGS: 152 16:38:16 -519.436082 4.840490 BFGS: 153 16:38:16 -518.843757 4.810695 BFGS: 154 16:38:16 -518.252281 4.781103 BFGS: 155 16:38:17 -517.661642 4.751713 BFGS: 156 16:38:17 -517.071840 4.722524 BFGS: 157 16:38:17 -516.483002 4.693532 BFGS: 158 16:38:17 -515.895591 4.879200 BFGS: 159 16:38:18 -515.305968 4.636083 BFGS: 160 16:38:18 -514.722990 4.607684 BFGS: 161 16:38:18 -514.140810 4.579477 BFGS: 162 16:38:18 -513.559444 4.551459 BFGS: 163 16:38:18 -512.979011 4.523629 BFGS: 164 16:38:19 -512.399485 4.495984 BFGS: 165 16:38:19 -511.820784 4.468526 BFGS: 166 16:38:19 -511.243077 4.441249 BFGS: 167 16:38:19 -510.666398 4.414153 BFGS: 168 16:38:19 -510.091383 4.725281 BFGS: 169 16:38:19 -509.512469 4.360425 BFGS: 170 16:38:19 -508.942731 4.333892 BFGS: 171 16:38:19 -508.373666 4.307537 BFGS: 172 16:38:19 -507.805746 4.281318 BFGS: 173 16:38:19 -507.238472 4.255307 BFGS: 174 16:38:19 -506.672062 4.229467 BFGS: 175 16:38:19 -506.108607 4.599555 BFGS: 176 16:38:19 -505.538011 4.178070 BFGS: 177 16:38:19 -504.977955 4.152778 BFGS: 178 16:38:19 -504.418688 4.127651 BFGS: 179 16:38:19 -503.860191 4.102687 BFGS: 180 16:38:19 -503.302454 4.077886 BFGS: 181 16:38:19 -502.745515 4.053247 BFGS: 182 16:38:19 -502.190762 4.411792 BFGS: 183 16:38:20 -501.629489 4.004363 BFGS: 184 16:38:20 -501.077768 3.980236 BFGS: 185 16:38:20 -500.526875 3.956262 BFGS: 186 16:38:20 -499.976629 3.932446 BFGS: 187 16:38:20 -499.427266 3.908769 BFGS: 188 16:38:20 -498.879108 3.885239 BFGS: 189 16:38:21 -498.331588 3.861858 BFGS: 190 16:38:21 -497.784967 3.838637 BFGS: 191 16:38:21 -497.239250 3.815564 BFGS: 192 16:38:21 -496.694390 3.792638 BFGS: 193 16:38:21 -496.150521 3.769855 BFGS: 194 16:38:22 -495.607659 3.747213 BFGS: 195 16:38:22 -495.065836 3.724713 BFGS: 196 16:38:22 -494.525034 3.702352 BFGS: 197 16:38:23 -493.985166 3.680132 BFGS: 198 16:38:23 -493.446409 3.658049 BFGS: 199 16:38:23 -492.909478 3.635889 BFGS: 200 16:38:23 -492.372811 3.614082 BFGS: 201 16:38:23 -491.837207 3.592411 BFGS: 202 16:38:24 -491.302633 3.570875 BFGS: 203 16:38:24 -490.769217 3.549469 BFGS: 204 16:38:24 -490.236892 3.528194 BFGS: 205 16:38:24 -489.705687 3.507050 BFGS: 206 16:38:25 -489.175540 3.486036 BFGS: 207 16:38:25 -488.646498 3.465152 BFGS: 208 16:38:26 -488.118577 3.444394 BFGS: 209 16:38:26 -487.592032 3.423715 BFGS: 210 16:38:26 -487.066779 3.403198 BFGS: 211 16:38:27 -486.542210 3.382820 BFGS: 212 16:38:27 -486.018916 3.362561 BFGS: 213 16:38:27 -485.496705 3.342427 BFGS: 214 16:38:28 -484.975568 3.322416 BFGS: 215 16:38:28 -484.455559 3.302527 BFGS: 216 16:38:28 -483.936727 3.282757 BFGS: 217 16:38:28 -483.419034 3.263106 BFGS: 218 16:38:28 -482.902502 3.243574 BFGS: 219 16:38:29 -482.387035 3.224161 BFGS: 220 16:38:29 -481.872730 3.204864 BFGS: 221 16:38:30 -481.359647 3.185681 BFGS: 222 16:38:30 -480.847836 3.166611 BFGS: 223 16:38:30 -480.337333 3.147594 BFGS: 224 16:38:31 -479.827635 3.128756 BFGS: 225 16:38:31 -479.319077 3.110032 BFGS: 226 16:38:31 -478.811607 3.091420 BFGS: 227 16:38:32 -478.305281 3.072920 BFGS: 228 16:38:32 -477.800111 3.054530 BFGS: 229 16:38:33 -477.297503 2.815408 BFGS: 230 16:38:33 -476.798649 2.797955 BFGS: 231 16:38:34 -476.300876 2.780627 BFGS: 232 16:38:34 -475.804256 2.763403 BFGS: 233 16:38:35 -475.308732 2.746283 BFGS: 234 16:38:35 -474.814554 2.729192 BFGS: 235 16:38:36 -474.321190 2.712282 BFGS: 236 16:38:36 -473.828994 2.695472 BFGS: 237 16:38:36 -473.337881 2.678765 BFGS: 238 16:38:36 -472.847811 2.662161 BFGS: 239 16:38:36 -472.357605 2.859748 BFGS: 240 16:38:37 -471.867246 2.629193 BFGS: 241 16:38:37 -471.380570 2.612903 BFGS: 242 16:38:37 -470.895025 2.596710 BFGS: 243 16:38:37 -470.410572 2.580612 BFGS: 244 16:38:37 -469.927168 2.564612 BFGS: 245 16:38:38 -469.444818 2.548708 BFGS: 246 16:38:38 -468.963583 2.532898 BFGS: 247 16:38:38 -468.483451 2.517182 BFGS: 248 16:38:38 -468.004335 2.501561 BFGS: 249 16:38:38 -467.526311 2.486032 BFGS: 250 16:38:38 -467.049674 2.470517 BFGS: 251 16:38:39 -466.573765 2.455175 BFGS: 252 16:38:39 -466.098910 2.439924 BFGS: 253 16:38:39 -465.625131 2.424764 BFGS: 254 16:38:39 -465.152445 2.409693 BFGS: 255 16:38:40 -464.680715 2.394713 BFGS: 256 16:38:41 -464.210131 2.379821 BFGS: 257 16:38:41 -463.739033 2.567368 BFGS: 258 16:38:41 -463.268420 2.350247 BFGS: 259 16:38:41 -462.801075 2.335630 BFGS: 260 16:38:42 -462.334780 2.321097 BFGS: 261 16:38:42 -461.869462 2.306651 BFGS: 262 16:38:42 -461.405182 2.292291 BFGS: 263 16:38:42 -460.941966 2.278014 BFGS: 264 16:38:42 -460.479731 2.263822 BFGS: 265 16:38:43 -460.018551 2.249713 BFGS: 266 16:38:44 -459.558609 2.235642 BFGS: 267 16:38:44 -459.099466 2.221698 BFGS: 268 16:38:44 -458.641354 2.207836 BFGS: 269 16:38:44 -458.184263 2.194054 BFGS: 270 16:38:45 -457.728158 2.180354 BFGS: 271 16:38:45 -457.273062 2.166735 BFGS: 272 16:38:45 -456.819077 2.153194 BFGS: 273 16:38:45 -456.366020 2.139732 BFGS: 274 16:38:45 -455.913916 2.126350 BFGS: 275 16:38:45 -455.462870 2.113044 BFGS: 276 16:38:45 -455.012825 2.099815 BFGS: 277 16:38:45 -454.563716 2.086666 BFGS: 278 16:38:45 -454.115616 2.073592 BFGS: 279 16:38:46 -453.668495 2.060594 BFGS: 280 16:38:46 -453.222340 2.047673 BFGS: 281 16:38:46 -452.777175 2.034826 BFGS: 282 16:38:46 -452.333032 2.022052 BFGS: 283 16:38:46 -451.889799 2.009354 BFGS: 284 16:38:46 -451.447602 1.996728 BFGS: 285 16:38:46 -451.006313 1.984177 BFGS: 286 16:38:46 -450.565966 1.971700 BFGS: 287 16:38:46 -450.126821 1.959247 BFGS: 288 16:38:46 -449.688430 1.946913 BFGS: 289 16:38:46 -449.251007 1.934649 BFGS: 290 16:38:46 -448.814548 1.922456 BFGS: 291 16:38:46 -448.378975 1.910336 BFGS: 292 16:38:46 -447.944368 1.898284 BFGS: 293 16:38:46 -447.510757 1.886300 BFGS: 294 16:38:46 -447.078019 1.874388 BFGS: 295 16:38:46 -446.646272 1.862542 BFGS: 296 16:38:46 -446.215462 1.850764 BFGS: 297 16:38:46 -445.785509 1.839057 BFGS: 298 16:38:46 -445.356547 1.827415 BFGS: 299 16:38:46 -444.928474 1.815840 BFGS: 300 16:38:46 -444.501363 1.804331 BFGS: 301 16:38:46 -444.075183 1.792886 BFGS: 302 16:38:46 -443.649855 1.781510 BFGS: 303 16:38:46 -443.225458 1.770198 BFGS: 304 16:38:46 -442.802007 1.758950 BFGS: 305 16:38:47 -442.379424 1.747767 BFGS: 306 16:38:47 -441.958164 1.736566 BFGS: 307 16:38:47 -441.537399 1.725511 BFGS: 308 16:38:47 -441.117496 1.714521 BFGS: 309 16:38:47 -440.698548 1.703592 BFGS: 310 16:38:47 -440.280448 1.692726 BFGS: 311 16:38:47 -439.863292 1.681920 BFGS: 312 16:38:47 -439.446999 1.671176 BFGS: 313 16:38:47 -439.031547 1.660495 BFGS: 314 16:38:47 -438.617026 1.649872 BFGS: 315 16:38:47 -438.203369 1.639311 BFGS: 316 16:38:47 -437.790798 1.628782 BFGS: 317 16:38:47 -437.378914 1.618339 BFGS: 318 16:38:47 -436.967838 1.607958 BFGS: 319 16:38:47 -436.557676 1.597634 BFGS: 320 16:38:47 -436.148398 1.587367 BFGS: 321 16:38:47 -435.739955 1.577160 BFGS: 322 16:38:48 -435.332395 1.567009 BFGS: 323 16:38:48 -434.925629 1.556918 BFGS: 324 16:38:48 -434.519784 1.546881 BFGS: 325 16:38:48 -434.114775 1.536901 BFGS: 326 16:38:48 -433.710608 1.526978 BFGS: 327 16:38:49 -433.307703 1.517090 BFGS: 328 16:38:49 -432.905208 1.507279 BFGS: 329 16:38:49 -432.503600 1.497522 BFGS: 330 16:38:49 -432.102821 1.487819 BFGS: 331 16:38:49 -431.702848 1.478172 BFGS: 332 16:38:49 -431.303719 1.468579 BFGS: 333 16:38:49 -430.905424 1.459039 BFGS: 334 16:38:49 -430.507995 1.449551 BFGS: 335 16:38:49 -430.111329 1.440119 BFGS: 336 16:38:49 -429.715504 1.430738 BFGS: 337 16:38:49 -429.320526 1.421410 BFGS: 338 16:38:49 -428.926361 1.412133 BFGS: 339 16:38:49 -428.533011 1.402908 BFGS: 340 16:38:49 -428.140437 1.393736 BFGS: 341 16:38:49 -427.748715 1.384614 BFGS: 342 16:38:49 -427.357808 1.375541 BFGS: 343 16:38:49 -426.967650 1.366522 BFGS: 344 16:38:49 -426.578353 1.357551 BFGS: 345 16:38:49 -426.189806 1.348630 BFGS: 346 16:38:49 -425.802132 1.339757 BFGS: 347 16:38:49 -425.415276 1.330913 BFGS: 348 16:38:49 -425.029152 1.322140 BFGS: 349 16:38:49 -424.643814 1.313415 BFGS: 350 16:38:49 -424.259264 1.304739 BFGS: 351 16:38:49 -423.875510 1.296111 BFGS: 352 16:38:49 -423.492498 1.287532 BFGS: 353 16:38:49 -423.110334 1.278998 BFGS: 354 16:38:49 -422.729120 1.270490 BFGS: 355 16:38:49 -422.348482 1.262051 BFGS: 356 16:38:49 -421.968603 1.253659 BFGS: 357 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0.002647 BFGS: 9913 16:43:47 -357.844635 0.060281 BFGS: 9914 16:43:47 -357.844635 0.060281 BFGS: 9915 16:43:48 -357.844635 0.060281 BFGS: 9916 16:43:48 -357.843619 0.002647 BFGS: 9917 16:43:48 -357.844635 0.060281 BFGS: 9918 16:43:48 -357.843619 0.002647 BFGS: 9919 16:43:48 -357.843619 0.002647 BFGS: 9920 16:43:48 -357.844635 0.060281 BFGS: 9921 16:43:48 -357.843619 0.002647 BFGS: 9922 16:43:48 -357.844635 0.060281 BFGS: 9923 16:43:48 -357.844635 0.060281 BFGS: 9924 16:43:48 -357.843619 0.002647 BFGS: 9925 16:43:48 -357.844635 0.060281 BFGS: 9926 16:43:48 -357.844635 0.060281 BFGS: 9927 16:43:48 -357.843619 0.002647 BFGS: 9928 16:43:48 -357.844635 0.060281 BFGS: 9929 16:43:48 -357.843619 0.002647 BFGS: 9930 16:43:48 -357.844635 0.060281 BFGS: 9931 16:43:48 -357.843619 0.002647 BFGS: 9932 16:43:48 -357.844635 0.060281 BFGS: 9933 16:43:48 -357.843619 0.002647 BFGS: 9934 16:43:48 -357.843619 0.002647 BFGS: 9935 16:43:48 -357.844635 0.060281 BFGS: 9936 16:43:48 -357.843619 0.002647 BFGS: 9937 16:43:48 -357.843619 0.002647 BFGS: 9938 16:43:48 -357.843619 0.002647 BFGS: 9939 16:43:48 -357.843620 0.002647 BFGS: 9940 16:43:48 -357.845631 0.120197 BFGS: 9941 16:43:48 -357.843619 0.002647 BFGS: 9942 16:43:48 -357.843619 0.002647 BFGS: 9943 16:43:48 -357.843619 0.002647 BFGS: 9944 16:43:48 -357.843620 0.002647 BFGS: 9945 16:43:48 -357.843619 0.002647 BFGS: 9946 16:43:48 -357.843620 0.002647 BFGS: 9947 16:43:48 -357.843619 0.002647 BFGS: 9948 16:43:48 -357.843619 0.002647 BFGS: 9949 16:43:48 -357.844635 0.060281 BFGS: 9950 16:43:48 -357.844636 0.060281 BFGS: 9951 16:43:48 -357.843619 0.002647 BFGS: 9952 16:43:48 -357.843619 0.002647 BFGS: 9953 16:43:48 -357.843619 0.002647 BFGS: 9954 16:43:48 -357.843619 0.002647 BFGS: 9955 16:43:48 -357.843619 0.002647 BFGS: 9956 16:43:48 -357.844635 0.060281 BFGS: 9957 16:43:48 -357.843619 0.002647 BFGS: 9958 16:43:48 -357.843619 0.002647 BFGS: 9959 16:43:48 -357.843619 0.002647 BFGS: 9960 16:43:48 -357.843619 0.002647 BFGS: 9961 16:43:48 -357.844635 0.060281 BFGS: 9962 16:43:48 -357.843619 0.002647 BFGS: 9963 16:43:48 -357.843619 0.002647 BFGS: 9964 16:43:48 -357.843619 0.002647 BFGS: 9965 16:43:48 -357.843619 0.002647 BFGS: 9966 16:43:48 -357.843620 0.002647 BFGS: 9967 16:43:48 -357.844635 0.060281 BFGS: 9968 16:43:48 -357.843619 0.002647 BFGS: 9969 16:43:48 -357.843619 0.002647 BFGS: 9970 16:43:48 -357.844635 0.060281 BFGS: 9971 16:43:48 -357.844635 0.060281 BFGS: 9972 16:43:48 -357.843619 0.002647 BFGS: 9973 16:43:48 -357.844635 0.060281 BFGS: 9974 16:43:48 -357.844635 0.060281 BFGS: 9975 16:43:48 -357.844635 0.060281 BFGS: 9976 16:43:48 -357.843619 0.002647 BFGS: 9977 16:43:48 -357.843619 0.002647 BFGS: 9978 16:43:48 -357.843619 0.002647 BFGS: 9979 16:43:48 -357.844635 0.060281 BFGS: 9980 16:43:48 -357.844635 0.060281 BFGS: 9981 16:43:48 -357.844635 0.060281 BFGS: 9982 16:43:48 -357.843619 0.002647 BFGS: 9983 16:43:48 -357.843619 0.002647 BFGS: 9984 16:43:48 -357.845631 0.120197 BFGS: 9985 16:43:48 -357.843619 0.002647 BFGS: 9986 16:43:48 -357.843619 0.002647 BFGS: 9987 16:43:48 -357.843619 0.002647 BFGS: 9988 16:43:48 -357.845631 0.120197 BFGS: 9989 16:43:48 -357.843619 0.002647 BFGS: 9990 16:43:48 -357.843619 0.002647 BFGS: 9991 16:43:48 -357.843619 0.002647 BFGS: 9992 16:43:48 -357.843620 0.002647 BFGS: 9993 16:43:48 -357.843619 0.002647 BFGS: 9994 16:43:48 -357.843619 0.002647 BFGS: 9995 16:43:48 -357.845631 0.120197 BFGS: 9996 16:43:48 -357.843619 0.002647 BFGS: 9997 16:43:48 -357.843619 0.002647 BFGS: 9998 16:43:49 -357.843619 0.002647 BFGS: 9999 16:43:49 -357.843620 0.002647 BFGS: 10000 16:43:49 -357.843619 0.002647 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 6.564949190742042e-07 eV/Angstrom Maximum stress component: 2.4899690400259426e-05 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.57889970e-46 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.72247415e-33] [8.57702578e-01 3.57702578e-01 1.82375369e-01] [1.42297422e-01 6.42297422e-01 1.82375369e-01] [6.42297422e-01 8.57702578e-01 1.82375369e-01] [3.57702578e-01 1.42297422e-01 1.82375369e-01] [1.42297422e-01 3.57702578e-01 3.17624631e-01] [8.57702578e-01 6.42297422e-01 3.17624631e-01] [3.57702578e-01 8.57702578e-01 3.17624631e-01] [6.42297422e-01 1.42297422e-01 3.17624631e-01] [3.57702578e-01 8.57702578e-01 6.82375369e-01] [6.42297422e-01 1.42297422e-01 6.82375369e-01] [1.42297422e-01 3.57702578e-01 6.82375369e-01] [8.57702578e-01 6.42297422e-01 6.82375369e-01] [6.42297422e-01 8.57702578e-01 8.17624631e-01] [3.57702578e-01 1.42297422e-01 8.17624631e-01] [8.57702578e-01 3.57702578e-01 8.17624631e-01] [1.42297422e-01 6.42297422e-01 8.17624631e-01] [1.17501805e-32 0.00000000e+00 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [6.58778103e-01 1.58778103e-01 0.00000000e+00] [3.41221897e-01 8.41221897e-01 2.13501613e-31] [8.41221897e-01 6.58778103e-01 1.72319217e-30] [1.58778103e-01 3.41221897e-01 0.00000000e+00] [3.41221897e-01 1.58778103e-01 5.00000000e-01] [6.58778103e-01 8.41221897e-01 5.00000000e-01] [1.58778103e-01 6.58778103e-01 5.00000000e-01] [8.41221897e-01 3.41221897e-01 5.00000000e-01]] cellpar = Cell([[15.18484101632178, 2.3111321356816533e-35, 1.8838725412529422e-30], [3.446008892390814e-36, 15.18484101632178, 4.337953218527939e-18], [-1.9199616821596461e-31, 7.555923563019693e-17, 21.747057727808667]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.07706377e-07 -1.07706377e-07 -3.88105981e-08] [ 1.07706377e-07 1.07706377e-07 -3.88105981e-08] [ 1.07706377e-07 -1.07706377e-07 -3.88105981e-08] [-1.07706377e-07 1.07706377e-07 -3.88105981e-08] [ 1.07706377e-07 -1.07706377e-07 3.88105981e-08] [-1.07706377e-07 1.07706377e-07 3.88105981e-08] [-1.07706377e-07 -1.07706377e-07 3.88105981e-08] [ 1.07706377e-07 1.07706377e-07 3.88105981e-08] [-1.07706377e-07 -1.07706377e-07 -3.88105981e-08] [ 1.07706377e-07 1.07706377e-07 -3.88105981e-08] [ 1.07706377e-07 -1.07706377e-07 -3.88105981e-08] [-1.07706377e-07 1.07706377e-07 -3.88105981e-08] [ 1.07706377e-07 -1.07706377e-07 3.88105981e-08] [-1.07706377e-07 1.07706377e-07 3.88105981e-08] [-1.07706377e-07 -1.07706377e-07 3.88105981e-08] [ 1.07706377e-07 1.07706377e-07 3.88105981e-08] [-1.49734093e-30 -7.48670464e-31 -1.07221273e-30] [-1.02056843e-62 4.01640153e-48 1.15597935e-30] [-1.16842593e-62 2.24601139e-30 1.32351259e-30] [ 1.41998925e-62 2.99468186e-30 -1.60831909e-30] [-6.56494919e-07 -6.56494919e-07 -1.87545213e-25] [ 6.56494919e-07 6.56494919e-07 1.87545213e-25] [ 6.56494919e-07 -6.56494919e-07 -1.87545213e-25] [-6.56494919e-07 6.56494919e-07 1.87545213e-25] [ 6.56494919e-07 -6.56494919e-07 -1.87545213e-25] [-6.56494919e-07 6.56494919e-07 1.87545213e-25] [-6.56494919e-07 -6.56494919e-07 -1.87545213e-25] [ 6.56494919e-07 6.56494919e-07 1.87545213e-25]] stress = [ 2.48996904e-05 2.48996904e-05 2.48951779e-05 1.72062083e-20 -2.30974530e-37 -1.39299102e-52] energy per atom = -11.18261309482662 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0