element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: AB3C_mC60_15_cf_e4f_ef Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.9381', '0.58022633', '0.88992386', '68.7243', '0.64224576', '0.15998367', '0.58736331', '0.26068516', '0.00102159', '0.62777594', '0.09569984', '0.40375269', '0.72911977', '0.10105419', '0.11269278', '0.6116703', '0.80619913', '0.2522659', '0.54989768', '0.55625788', '0.10542368', '0.62791414', '0.047113149', '0.25549728'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.3383849 0.01068516 0.00102159] [0. 0.39224576 0.25 ] [0.78152863 0.84569984 0.40375269] [0.59181255 0.85105419 0.11269278] [0.6139362 0.55619913 0.2522659 ] [0.40532136 0.30625788 0.10542368] [0. 0.90998367 0.25 ] [0.63341142 0.79711315 0.25549728]] spacegroup = 15 cell = [[11.9381, 0, 0], [0, 6.9268, 0], [-8.0831344858412, 0, 9.8999610794085]] ========================================= Step Time Energy fmax BFGS: 0 13:40:22 -276.879763 42.944608 BFGS: 1 13:40:23 -314.552033 17.006120 BFGS: 2 13:40:24 -330.024211 14.673904 BFGS: 3 13:40:25 -338.793493 20.061823 BFGS: 4 13:40:26 -347.918044 12.143466 BFGS: 5 13:40:27 -354.591134 7.559373 BFGS: 6 13:40:28 -358.407278 6.157715 BFGS: 7 13:40:29 -360.621023 4.528394 BFGS: 8 13:40:30 -362.191021 3.775718 BFGS: 9 13:40:31 -363.660189 3.718773 BFGS: 10 13:40:32 -365.108831 3.981529 BFGS: 11 13:40:32 -366.564182 4.197308 BFGS: 12 13:40:33 -368.039793 4.385674 BFGS: 13 13:40:34 -369.533599 4.563566 BFGS: 14 13:40:34 -371.034191 4.910129 BFGS: 15 13:40:34 -372.537278 5.267700 BFGS: 16 13:40:34 -374.034336 5.596807 BFGS: 17 13:40:35 -375.513677 5.896232 BFGS: 18 13:40:35 -376.961715 6.147172 BFGS: 19 13:40:36 -378.362310 6.332522 BFGS: 20 13:40:36 -379.695050 6.433223 BFGS: 21 13:40:37 -380.940625 6.442616 BFGS: 22 13:40:37 -382.081840 6.337508 BFGS: 23 13:40:38 -383.105396 6.133070 BFGS: 24 13:40:38 -384.012249 5.847716 BFGS: 25 13:40:38 -384.813619 5.605428 BFGS: 26 13:40:39 -385.527947 5.609689 BFGS: 27 13:40:39 -386.174188 5.605309 BFGS: 28 13:40:40 -386.768758 5.593991 BFGS: 29 13:40:40 -387.324065 5.577352 BFGS: 30 13:40:40 -387.849191 5.556962 BFGS: 31 13:40:41 -388.350669 5.539178 BFGS: 32 13:40:41 -388.833261 5.521329 BFGS: 33 13:40:41 -389.300738 5.500933 BFGS: 34 13:40:41 -389.755593 5.479971 BFGS: 35 13:40:41 -390.199807 5.458021 BFGS: 36 13:40:42 -390.635006 5.435270 BFGS: 37 13:40:43 -391.062455 5.411869 BFGS: 38 13:40:43 -391.483162 5.387922 BFGS: 39 13:40:43 -391.898068 5.363497 BFGS: 40 13:40:43 -392.307996 5.338624 BFGS: 41 13:40:44 -392.713679 5.313314 BFGS: 42 13:40:44 -393.115796 5.287553 BFGS: 43 13:40:44 -393.514995 5.261317 BFGS: 44 13:40:44 -393.911883 5.234569 BFGS: 45 13:40:44 -394.307005 5.207262 BFGS: 46 13:40:44 -394.700939 5.179345 BFGS: 47 13:40:45 -395.094223 5.150768 BFGS: 48 13:40:45 -395.487373 5.121483 BFGS: 49 13:40:45 -395.880940 5.091447 BFGS: 50 13:40:46 -396.275409 5.060635 BFGS: 51 13:40:46 -396.671232 5.029043 BFGS: 52 13:40:47 -397.068797 4.996706 BFGS: 53 13:40:47 -397.468332 4.963724 BFGS: 54 13:40:47 -397.869655 4.927143 BFGS: 55 13:40:47 -398.277791 4.892854 BFGS: 56 13:40:48 -398.697665 4.856834 BFGS: 57 13:40:49 -399.137229 4.855285 BFGS: 58 13:40:50 -399.608319 4.907328 BFGS: 59 13:40:50 -400.128129 4.961509 BFGS: 60 13:40:51 -400.721529 5.012641 BFGS: 61 13:40:51 -401.422590 5.065948 BFGS: 62 13:40:52 -402.273827 5.110644 BFGS: 63 13:40:52 -403.325421 5.162245 BFGS: 64 13:40:52 -404.638042 5.200787 BFGS: 65 13:40:53 -406.298577 5.254262 BFGS: 66 13:40:53 -408.456627 5.305162 BFGS: 67 13:40:53 -411.320146 6.275467 BFGS: 68 13:40:54 -414.749279 7.766672 BFGS: 69 13:40:54 -418.846476 9.329422 BFGS: 70 13:40:54 -423.291054 9.091260 BFGS: 71 13:40:55 -426.530151 6.014933 BFGS: 72 13:40:55 -427.499385 6.137878 BFGS: 73 13:40:56 -428.465750 6.248394 BFGS: 74 13:40:57 -429.440833 6.373541 BFGS: 75 13:40:57 -430.486850 6.510472 BFGS: 76 13:40:57 -431.676455 6.670970 BFGS: 77 13:40:57 -433.109888 6.848816 BFGS: 78 13:40:58 -434.892439 7.080159 BFGS: 79 13:40:58 -437.146822 7.338026 BFGS: 80 13:40:58 -439.971880 7.667641 BFGS: 81 13:40:58 -443.440247 8.010438 BFGS: 82 13:40:58 -447.576684 8.387397 BFGS: 83 13:40:58 -452.391699 8.674091 BFGS: 84 13:40:59 -457.773340 8.714579 BFGS: 85 13:40:59 -463.269109 8.097751 BFGS: 86 13:40:59 -467.500638 7.376666 BFGS: 87 13:40:59 -469.907658 7.117432 BFGS: 88 13:40:59 -471.412156 6.875753 BFGS: 89 13:40:59 -472.592698 6.689725 BFGS: 90 13:41:00 -473.640328 6.558670 BFGS: 91 13:41:00 -474.628493 6.461781 BFGS: 92 13:41:00 -475.590867 6.390777 BFGS: 93 13:41:00 -476.546607 6.336206 BFGS: 94 13:41:00 -477.507293 6.294445 BFGS: 95 13:41:00 -478.480444 6.261689 BFGS: 96 13:41:00 -479.469478 6.235732 BFGS: 97 13:41:00 -480.467340 6.214141 BFGS: 98 13:41:00 -481.496509 6.192655 BFGS: 99 13:41:00 -482.588127 6.196181 BFGS: 100 13:41:00 -483.784959 6.434482 BFGS: 101 13:41:01 -485.151965 6.686438 BFGS: 102 13:41:01 -486.781029 6.950495 BFGS: 103 13:41:01 -488.806953 7.225053 BFGS: 104 13:41:01 -491.416696 7.483882 BFGS: 105 13:41:01 -494.802413 7.696660 BFGS: 106 13:41:01 -498.983871 7.795924 BFGS: 107 13:41:01 -503.507911 8.642327 BFGS: 108 13:41:01 -508.412910 9.536180 BFGS: 109 13:41:01 -513.719503 10.479592 BFGS: 110 13:41:01 -519.438140 11.424768 BFGS: 111 13:41:01 -525.572769 12.367350 BFGS: 112 13:41:02 -532.114066 13.269428 BFGS: 113 13:41:02 -539.040014 14.099600 BFGS: 114 13:41:02 -546.298689 14.775513 BFGS: 115 13:41:02 -553.807367 15.215871 BFGS: 116 13:41:02 -561.432814 15.291760 BFGS: 117 13:41:02 -568.976658 14.820086 BFGS: 118 13:41:02 -576.289268 13.497417 BFGS: 119 13:41:02 -580.789158 12.023294 BFGS: 120 13:41:02 -583.711254 10.787237 BFGS: 121 13:41:02 -585.927721 9.789639 BFGS: 122 13:41:02 -587.819638 8.958892 BFGS: 123 13:41:03 -589.569556 8.233236 BFGS: 124 13:41:03 -591.262795 7.601722 BFGS: 125 13:41:03 -592.950562 7.527350 BFGS: 126 13:41:03 -594.651416 7.464231 BFGS: 127 13:41:03 -596.368652 7.393570 BFGS: 128 13:41:04 -598.095601 7.319487 BFGS: 129 13:41:04 -599.820971 7.236558 BFGS: 130 13:41:04 -601.533356 7.150115 BFGS: 131 13:41:04 -603.216843 7.055534 BFGS: 132 13:41:04 -604.863967 6.954384 BFGS: 133 13:41:04 -606.466834 6.850902 BFGS: 134 13:41:04 -608.027427 6.745147 BFGS: 135 13:41:04 -609.555817 6.634293 BFGS: 136 13:41:04 -611.076082 6.521489 BFGS: 137 13:41:04 -612.595291 6.402138 BFGS: 138 13:41:05 -614.111278 6.273683 BFGS: 139 13:41:05 -615.602576 6.135537 BFGS: 140 13:41:05 -617.077153 5.999943 BFGS: 141 13:41:05 -618.494262 6.165512 BFGS: 142 13:41:05 -619.869027 6.757878 BFGS: 143 13:41:05 -621.156820 7.365369 BFGS: 144 13:41:05 -622.374300 7.921476 BFGS: 145 13:41:05 -623.497788 8.449310 BFGS: 146 13:41:05 -624.549088 8.921122 BFGS: 147 13:41:05 -625.528930 9.341755 BFGS: 148 13:41:06 -626.459554 9.711984 BFGS: 149 13:41:06 -627.349989 10.034777 BFGS: 150 13:41:06 -628.213744 10.323588 BFGS: 151 13:41:06 -629.057695 10.575776 BFGS: 152 13:41:06 -629.888311 10.807064 BFGS: 153 13:41:06 -630.709229 11.012150 BFGS: 154 13:41:06 -631.523925 11.203679 BFGS: 155 13:41:06 -632.334553 11.373797 BFGS: 156 13:41:07 -633.141796 11.536273 BFGS: 157 13:41:07 -633.948645 11.680676 BFGS: 158 13:41:07 -634.756038 11.820475 BFGS: 159 13:41:08 -635.565182 11.946575 BFGS: 160 13:41:08 -636.374890 12.067583 BFGS: 161 13:41:08 -637.188154 12.178932 BFGS: 162 13:41:08 -638.005343 12.283641 BFGS: 163 13:41:09 -638.827193 12.385150 BFGS: 164 13:41:09 -639.654167 12.475929 BFGS: 165 13:41:09 -640.486622 12.568598 BFGS: 166 13:41:09 -641.325235 12.648154 BFGS: 167 13:41:10 -642.170042 12.798715 BFGS: 168 13:41:10 -643.021862 12.956389 BFGS: 169 13:41:10 -643.879394 13.121621 BFGS: 170 13:41:10 -644.745059 13.283059 BFGS: 171 13:41:11 -645.618541 13.448962 BFGS: 172 13:41:11 -646.500876 13.613136 BFGS: 173 13:41:11 -647.392011 13.781134 BFGS: 174 13:41:11 -648.293522 13.948893 BFGS: 175 13:41:12 -649.203679 14.122596 BFGS: 176 13:41:12 -650.125040 14.290711 BFGS: 177 13:41:12 -651.059286 14.468660 BFGS: 178 13:41:12 -652.007171 14.639452 BFGS: 179 13:41:12 -652.971523 14.825845 BFGS: 180 13:41:12 -653.954338 14.995696 BFGS: 181 13:41:12 -654.960230 15.188891 BFGS: 182 13:41:13 -655.992022 15.360997 BFGS: 183 13:41:13 -657.057513 15.565871 BFGS: 184 13:41:13 -658.161897 15.737998 BFGS: 185 13:41:14 -659.319838 15.960649 BFGS: 186 13:41:14 -660.542569 16.129255 BFGS: 187 13:41:14 -661.848741 16.386671 BFGS: 188 13:41:14 -663.241551 16.553765 BFGS: 189 13:41:15 -664.714208 16.877275 BFGS: 190 13:41:15 -666.200248 17.017246 BFGS: 191 13:41:15 -667.650206 17.393875 BFGS: 192 13:41:16 -669.014199 17.467040 BFGS: 193 13:41:16 -670.309390 17.748741 BFGS: 194 13:41:16 -671.547960 17.755650 BFGS: 195 13:41:17 -672.751585 17.849043 BFGS: 196 13:41:17 -673.934164 17.807711 BFGS: 197 13:41:17 -675.102241 17.983701 BFGS: 198 13:41:18 -676.264851 18.294764 BFGS: 199 13:41:18 -677.418435 18.360471 BFGS: 200 13:41:18 -678.571132 18.651514 BFGS: 201 13:41:18 -679.720255 18.690734 BFGS: 202 13:41:18 -680.869041 18.874551 BFGS: 203 13:41:19 -682.017835 18.940543 BFGS: 204 13:41:19 -683.166961 19.054885 BFGS: 205 13:41:19 -684.317257 19.120154 BFGS: 206 13:41:19 -685.467723 19.198962 BFGS: 207 13:41:19 -686.619229 19.252629 BFGS: 208 13:41:20 -687.770930 19.305249 BFGS: 209 13:41:20 -688.922020 19.347685 BFGS: 210 13:41:20 -690.071933 19.376522 BFGS: 211 13:41:20 -691.219065 19.379531 BFGS: 212 13:41:21 -692.361989 19.360224 BFGS: 213 13:41:21 -693.497420 19.321173 BFGS: 214 13:41:21 -694.623950 19.244181 BFGS: 215 13:41:21 -695.739135 19.133951 BFGS: 216 13:41:21 -696.841012 18.986312 BFGS: 217 13:41:22 -697.927209 18.801923 BFGS: 218 13:41:22 -698.995917 18.581659 BFGS: 219 13:41:22 -700.045932 18.324869 BFGS: 220 13:41:22 -701.076767 18.039100 BFGS: 221 13:41:23 -702.088675 17.721054 BFGS: 222 13:41:23 -703.082305 17.372466 BFGS: 223 13:41:24 -704.058539 17.001936 BFGS: 224 13:41:24 -705.020145 16.602783 BFGS: 225 13:41:24 -705.968624 16.186563 BFGS: 226 13:41:25 -706.907295 15.745166 BFGS: 227 13:41:25 -707.837570 15.290103 BFGS: 228 13:41:25 -708.762569 14.818882 BFGS: 229 13:41:25 -709.684611 14.336594 BFGS: 230 13:41:25 -710.605800 13.843895 BFGS: 231 13:41:26 -711.528611 13.349548 BFGS: 232 13:41:26 -712.453664 13.284378 BFGS: 233 13:41:26 -713.383700 13.303214 BFGS: 234 13:41:26 -714.320006 13.316991 BFGS: 235 13:41:27 -715.263383 13.331553 BFGS: 236 13:41:27 -716.216004 13.345230 BFGS: 237 13:41:27 -717.179611 13.361867 BFGS: 238 13:41:28 -718.152663 13.378934 BFGS: 239 13:41:28 -719.099068 13.397192 BFGS: 240 13:41:28 -720.025803 13.418068 BFGS: 241 13:41:28 -720.938229 13.448241 BFGS: 242 13:41:29 -721.844529 13.484871 BFGS: 243 13:41:29 -722.749168 13.533738 BFGS: 244 13:41:29 -723.658077 13.587933 BFGS: 245 13:41:29 -724.570955 13.637911 BFGS: 246 13:41:30 -725.509715 13.693570 BFGS: 247 13:41:30 -726.503175 13.731895 BFGS: 248 13:41:30 -727.591598 13.781295 BFGS: 249 13:41:31 -728.825635 13.830200 BFGS: 250 13:41:31 -730.302318 13.929865 BFGS: 251 13:41:31 -732.152162 14.040408 BFGS: 252 13:41:31 -734.597327 14.393514 BFGS: 253 13:41:31 -736.296737 17.391765 BFGS: 254 13:41:32 -740.449381 16.673056 BFGS: 255 13:41:32 -745.703994 16.240541 BFGS: 256 13:41:32 -751.423696 15.015106 BFGS: 257 13:41:32 -756.534898 12.006971 BFGS: 258 13:41:33 -759.653982 10.188544 BFGS: 259 13:41:33 -761.736105 8.388250 BFGS: 260 13:41:33 -763.229560 8.075862 BFGS: 261 13:41:33 -764.353384 8.190918 BFGS: 262 13:41:33 -765.301215 7.924092 BFGS: 263 13:41:33 -766.110576 8.306485 BFGS: 264 13:41:33 -766.844507 8.294555 BFGS: 265 13:41:33 -767.516222 8.555118 BFGS: 266 13:41:34 -768.149805 8.734614 BFGS: 267 13:41:34 -768.754045 8.972496 BFGS: 268 13:41:34 -769.333953 9.179695 BFGS: 269 13:41:34 -769.888198 9.361731 BFGS: 270 13:41:34 -770.407226 9.485140 BFGS: 271 13:41:34 -770.879053 9.764003 BFGS: 272 13:41:34 -771.301126 10.108539 BFGS: 273 13:41:35 -771.699439 10.860245 BFGS: 274 13:41:35 -772.133858 11.544130 BFGS: 275 13:41:35 -772.604683 12.079634 BFGS: 276 13:41:35 -773.095765 12.454128 BFGS: 277 13:41:35 -773.601950 12.708272 BFGS: 278 13:41:36 -774.116914 12.874964 BFGS: 279 13:41:36 -774.635791 12.980384 BFGS: 280 13:41:36 -775.157565 13.038318 BFGS: 281 13:41:36 -775.682692 13.055246 BFGS: 282 13:41:36 -776.212853 13.031969 BFGS: 283 13:41:36 -776.749068 12.965341 BFGS: 284 13:41:36 -777.297271 12.848312 BFGS: 285 13:41:36 -777.862582 12.673154 BFGS: 286 13:41:36 -778.450719 12.427997 BFGS: 287 13:41:36 -779.066247 12.098771 BFGS: 288 13:41:36 -779.712934 11.668957 BFGS: 289 13:41:36 -780.392259 11.124456 BFGS: 290 13:41:37 -781.107275 10.455375 BFGS: 291 13:41:37 -781.860507 10.645912 BFGS: 292 13:41:37 -782.579276 10.928462 BFGS: 293 13:41:37 -783.271829 11.165147 BFGS: 294 13:41:37 -783.961234 11.360890 BFGS: 295 13:41:37 -784.660974 11.517596 BFGS: 296 13:41:37 -785.382158 11.642068 BFGS: 297 13:41:37 -786.093517 11.728511 BFGS: 298 13:41:37 -786.790283 11.786510 BFGS: 299 13:41:37 -787.477605 11.811410 BFGS: 300 13:41:37 -788.157991 11.812921 BFGS: 301 13:41:37 -788.832610 11.784646 BFGS: 302 13:41:37 -789.501210 11.736946 BFGS: 303 13:41:38 -790.164150 11.656183 BFGS: 304 13:41:38 -790.820398 11.562730 BFGS: 305 13:41:38 -791.470147 11.425812 BFGS: 306 13:41:38 -792.111561 11.295958 BFGS: 307 13:41:38 -792.744799 11.093937 BFGS: 308 13:41:38 -793.367727 10.923465 BFGS: 309 13:41:38 -793.979803 10.679911 BFGS: 310 13:41:38 -794.581991 10.444979 BFGS: 311 13:41:38 -795.171698 10.168682 BFGS: 312 13:41:38 -795.751124 9.881359 BFGS: 313 13:41:38 -796.317268 9.578304 BFGS: 314 13:41:38 -796.872481 9.266207 BFGS: 315 13:41:38 -797.413424 8.951691 BFGS: 316 13:41:38 -797.943017 8.632076 BFGS: 317 13:41:38 -798.459259 8.317611 BFGS: 318 13:41:39 -798.964874 8.006288 BFGS: 319 13:41:39 -799.458809 7.697926 BFGS: 320 13:41:39 -799.943554 7.396374 BFGS: 321 13:41:39 -800.417864 7.105278 BFGS: 322 13:41:39 -800.885254 6.820701 BFGS: 323 13:41:39 -801.343527 6.549318 BFGS: 324 13:41:39 -801.797059 6.288618 BFGS: 325 13:41:39 -802.242541 6.039524 BFGS: 326 13:41:39 -802.685655 5.810576 BFGS: 327 13:41:39 -803.120680 5.692946 BFGS: 328 13:41:40 -803.555684 5.744385 BFGS: 329 13:41:40 -803.981744 5.786803 BFGS: 330 13:41:40 -804.409285 5.832870 BFGS: 331 13:41:40 -804.829035 5.869074 BFGS: 332 13:41:40 -805.249991 5.909918 BFGS: 333 13:41:40 -805.664873 5.942914 BFGS: 334 13:41:40 -806.079797 5.979687 BFGS: 335 13:41:40 -806.490144 6.011672 BFGS: 336 13:41:40 -806.899423 6.046673 BFGS: 337 13:41:41 -807.305006 6.079410 BFGS: 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737 13:43:00 -969.017316 0.608077 BFGS: 738 13:43:01 -969.028862 0.620282 BFGS: 739 13:43:01 -969.040426 0.631645 BFGS: 740 13:43:01 -969.051997 0.645827 BFGS: 741 13:43:01 -969.063367 0.657806 BFGS: 742 13:43:01 -969.077028 0.678076 BFGS: 743 13:43:01 -969.092010 0.687585 BFGS: 744 13:43:01 -969.105009 0.705893 BFGS: 745 13:43:01 -969.118778 0.728340 BFGS: 746 13:43:01 -969.130588 0.743894 BFGS: 747 13:43:02 -969.141520 0.762157 BFGS: 748 13:43:02 -969.154187 0.777120 BFGS: 749 13:43:02 -969.165145 0.790352 BFGS: 750 13:43:02 -969.175721 0.803685 BFGS: 751 13:43:02 -969.186090 0.813756 BFGS: 752 13:43:02 -969.196244 0.822195 BFGS: 753 13:43:03 -969.206198 0.829025 BFGS: 754 13:43:03 -969.215983 0.834657 BFGS: 755 13:43:03 -969.225564 0.839231 BFGS: 756 13:43:03 -969.235042 0.842805 BFGS: 757 13:43:03 -969.244409 0.845585 BFGS: 758 13:43:04 -969.253671 0.847778 BFGS: 759 13:43:04 -969.262788 0.849282 BFGS: 760 13:43:04 -969.271854 0.850143 BFGS: 761 13:43:05 -969.280856 0.850510 BFGS: 762 13:43:05 -969.289796 0.850576 BFGS: 763 13:43:05 -969.298680 0.850226 BFGS: 764 13:43:05 -969.307520 0.849524 BFGS: 765 13:43:06 -969.316332 0.848487 BFGS: 766 13:43:06 -969.325107 0.847049 BFGS: 767 13:43:07 -969.333531 0.845931 BFGS: 768 13:43:07 -969.343047 0.842478 BFGS: 769 13:43:07 -969.352171 0.841187 BFGS: 770 13:43:08 -969.361290 0.840613 BFGS: 771 13:43:08 -969.370424 0.838175 BFGS: 772 13:43:08 -969.379708 0.843465 BFGS: 773 13:43:09 -969.389129 0.890585 BFGS: 774 13:43:09 -969.398718 0.939188 BFGS: 775 13:43:09 -969.408492 0.989201 BFGS: 776 13:43:09 -969.418430 1.040728 BFGS: 777 13:43:09 -969.428815 1.095545 BFGS: 778 13:43:10 -969.439440 1.150655 BFGS: 779 13:43:10 -969.450629 1.209519 BFGS: 780 13:43:10 -969.462270 1.269711 BFGS: 781 13:43:10 -969.474819 1.334360 BFGS: 782 13:43:11 -969.487935 1.399611 BFGS: 783 13:43:11 -969.502753 1.472706 BFGS: 784 13:43:11 -969.517774 1.541115 BFGS: 785 13:43:12 -969.536482 1.625022 BFGS: 786 13:43:12 -969.553501 1.692191 BFGS: 787 13:43:12 -969.576422 1.780038 BFGS: 788 13:43:12 -969.596696 1.851631 BFGS: 789 13:43:12 -969.626681 1.947951 BFGS: 790 13:43:12 -969.650448 2.018339 BFGS: 791 13:43:12 -969.683042 2.112648 BFGS: 792 13:43:13 -969.738540 2.194259 BFGS: 793 13:43:13 -969.778675 2.295202 BFGS: 794 13:43:13 -969.850201 2.451496 BFGS: 795 13:43:13 -969.920795 2.541797 BFGS: 796 13:43:13 -969.988475 2.604014 BFGS: 797 13:43:13 -970.056787 2.633730 BFGS: 798 13:43:14 -970.126971 2.637855 BFGS: 799 13:43:14 -970.199393 2.616188 BFGS: 800 13:43:14 -970.275096 2.569690 BFGS: 801 13:43:14 -970.354326 2.502531 BFGS: 802 13:43:14 -970.438360 2.411889 BFGS: 803 13:43:14 -970.527705 2.301504 BFGS: 804 13:43:14 -970.622823 2.212742 BFGS: 805 13:43:14 -970.724220 2.220116 BFGS: 806 13:43:14 -970.832067 2.215355 BFGS: 807 13:43:14 -970.948409 2.198469 BFGS: 808 13:43:14 -971.072746 2.176603 BFGS: 809 13:43:14 -971.206320 2.141012 BFGS: 810 13:43:14 -971.339914 2.103945 BFGS: 811 13:43:14 -971.453427 2.056436 BFGS: 812 13:43:15 -971.577337 2.021013 BFGS: 813 13:43:15 -971.659303 1.969105 BFGS: 814 13:43:15 -971.760013 1.931626 BFGS: 815 13:43:15 -971.824593 1.891004 BFGS: 816 13:43:15 -971.896020 1.849123 BFGS: 817 13:43:15 -971.953308 1.819206 BFGS: 818 13:43:15 -972.006354 1.788465 BFGS: 819 13:43:15 -972.064045 1.775128 BFGS: 820 13:43:15 -972.122385 1.765356 BFGS: 821 13:43:15 -972.174490 1.770630 BFGS: 822 13:43:15 -972.231132 1.776619 BFGS: 823 13:43:15 -972.287419 1.778514 BFGS: 824 13:43:16 -972.340530 1.773683 BFGS: 825 13:43:16 -972.391964 1.751231 BFGS: 826 13:43:16 -972.434412 1.698746 BFGS: 827 13:43:16 -972.478717 1.643140 BFGS: 828 13:43:17 -972.544880 1.516558 BFGS: 829 13:43:17 -972.589066 1.494283 BFGS: 830 13:43:17 -972.641933 1.473611 BFGS: 831 13:43:18 -972.665189 1.516218 BFGS: 832 13:43:18 -972.699925 1.693201 BFGS: 833 13:43:19 -972.725959 1.582259 BFGS: 834 13:43:19 -972.740023 1.561228 BFGS: 835 13:43:20 -972.755028 1.541370 BFGS: 836 13:43:20 -972.761162 1.552585 BFGS: 837 13:43:20 -972.766889 1.541022 BFGS: 838 13:43:21 -972.772756 1.515261 BFGS: 839 13:43:21 -972.781722 1.453213 BFGS: 840 13:43:21 -972.789435 1.387468 BFGS: 841 13:43:21 -972.793920 1.360257 BFGS: 842 13:43:21 -972.796128 1.365599 BFGS: 843 13:43:21 -972.797647 1.384947 BFGS: 844 13:43:21 -972.798718 1.406956 BFGS: 845 13:43:21 -972.799376 1.421625 BFGS: 846 13:43:22 -972.799748 1.427983 BFGS: 847 13:43:22 -972.799964 1.429248 BFGS: 848 13:43:22 -972.800109 1.428052 BFGS: 849 13:43:23 -972.800223 1.425776 BFGS: 850 13:43:23 -972.800307 1.423771 BFGS: 851 13:43:23 -972.800359 1.422992 BFGS: 852 13:43:23 -972.800386 1.423304 BFGS: 853 13:43:23 -972.800400 1.424093 BFGS: 854 13:43:23 -972.800407 1.424980 BFGS: 855 13:43:23 -972.800411 1.425780 BFGS: 856 13:43:23 -972.800413 1.426426 BFGS: 857 13:43:23 -972.800415 1.426910 BFGS: 858 13:43:23 -972.800416 1.427199 BFGS: 859 13:43:24 -972.800417 1.427318 BFGS: 860 13:43:24 -972.800417 1.427311 BFGS: 861 13:43:24 -972.800418 1.427276 BFGS: 862 13:43:24 -972.800418 1.427248 BFGS: 863 13:43:25 -972.800418 1.427230 BFGS: 864 13:43:25 -972.800418 1.427216 BFGS: 865 13:43:25 -972.800418 1.427172 BFGS: 866 13:43:25 -972.800418 1.427157 BFGS: 867 13:43:25 -972.800418 1.427052 BFGS: 868 13:43:26 -972.800419 1.426931 BFGS: 869 13:43:26 -972.800419 1.426654 BFGS: 870 13:43:26 -972.800421 1.426249 BFGS: 871 13:43:27 -972.800427 1.425473 BFGS: 872 13:43:27 -972.800440 1.424265 BFGS: 873 13:43:27 -972.800476 1.422141 BFGS: 874 13:43:27 -972.800568 1.418722 BFGS: 875 13:43:27 -972.800814 1.412907 BFGS: 876 13:43:28 -972.801479 1.404918 BFGS: 877 13:43:28 -972.803191 1.382696 BFGS: 878 13:43:29 -972.806483 1.364707 BFGS: 879 13:43:29 -972.821783 1.304430 BFGS: 880 13:43:29 -972.855096 1.213185 BFGS: 881 13:43:29 -972.913025 1.410840 BFGS: 882 13:43:30 -972.975645 1.652381 BFGS: 883 13:43:30 -973.042722 1.873783 BFGS: 884 13:43:30 -973.113052 2.011657 BFGS: 885 13:43:30 -973.185476 2.089101 BFGS: 886 13:43:31 -973.258967 2.119894 BFGS: 887 13:43:31 -973.332744 2.102869 BFGS: 888 13:43:31 -973.405876 2.077246 BFGS: 889 13:43:31 -973.477952 2.017786 BFGS: 890 13:43:32 -973.547473 1.940605 BFGS: 891 13:43:32 -973.614576 1.839928 BFGS: 892 13:43:33 -973.678536 1.724791 BFGS: 893 13:43:33 -973.738116 1.598231 BFGS: 894 13:43:33 -973.793884 1.456687 BFGS: 895 13:43:33 -973.844268 1.301951 BFGS: 896 13:43:33 -973.890547 1.145062 BFGS: 897 13:43:33 -973.929408 0.959963 BFGS: 898 13:43:33 -973.962987 0.778004 BFGS: 899 13:43:34 -973.988031 0.792961 BFGS: 900 13:43:34 -974.007075 0.859042 BFGS: 901 13:43:34 -974.017402 0.928267 BFGS: 902 13:43:34 -974.020396 0.979456 BFGS: 903 13:43:34 -974.021603 0.985714 BFGS: 904 13:43:35 -974.023389 1.004591 BFGS: 905 13:43:35 -974.023744 1.007430 BFGS: 906 13:43:35 -974.024046 1.013533 BFGS: 907 13:43:35 -974.024393 1.014429 BFGS: 908 13:43:35 -974.025508 1.020912 BFGS: 909 13:43:36 -974.028453 1.033195 BFGS: 910 13:43:36 -974.035583 1.060337 BFGS: 911 13:43:36 -974.052753 1.113269 BFGS: 912 13:43:36 -974.078475 1.149456 BFGS: 913 13:43:37 -974.107811 1.173587 BFGS: 914 13:43:37 -974.140405 1.188091 BFGS: 915 13:43:37 -974.174709 1.227200 BFGS: 916 13:43:37 -974.210872 1.273887 BFGS: 917 13:43:37 -974.248063 1.299871 BFGS: 918 13:43:38 -974.286383 1.325115 BFGS: 919 13:43:38 -974.324718 1.332809 BFGS: 920 13:43:38 -974.364193 1.355350 BFGS: 921 13:43:39 -974.403497 1.355074 BFGS: 922 13:43:39 -974.443733 1.367345 BFGS: 923 13:43:39 -974.483518 1.352717 BFGS: 924 13:43:39 -974.523934 1.358302 BFGS: 925 13:43:40 -974.563867 1.350157 BFGS: 926 13:43:40 -974.604237 1.343413 BFGS: 927 13:43:40 -974.644112 1.329039 BFGS: 928 13:43:41 -974.684133 1.321930 BFGS: 929 13:43:41 -974.723746 1.305628 BFGS: 930 13:43:41 -974.763213 1.292886 BFGS: 931 13:43:41 -974.802270 1.274011 BFGS: 932 13:43:41 -974.841198 1.258415 BFGS: 933 13:43:41 -974.879279 1.236836 BFGS: 934 13:43:42 -974.917389 1.222638 BFGS: 935 13:43:42 -974.954530 1.198377 BFGS: 936 13:43:42 -974.991596 1.183970 BFGS: 937 13:43:42 -975.027687 1.159890 BFGS: 938 13:43:42 -975.063602 1.144284 BFGS: 939 13:43:43 -975.098680 1.120158 BFGS: 940 13:43:43 -975.133484 1.105618 BFGS: 941 13:43:43 -975.167398 1.092261 BFGS: 942 13:43:44 -975.200516 1.074532 BFGS: 943 13:43:44 -975.233543 1.062295 BFGS: 944 13:43:44 -975.265671 1.047428 BFGS: 945 13:43:44 -975.297500 1.031315 BFGS: 946 13:43:45 -975.328490 1.015009 BFGS: 947 13:43:45 -975.359041 0.997783 BFGS: 948 13:43:45 -975.388779 0.980354 BFGS: 949 13:43:46 -975.418147 0.961535 BFGS: 950 13:43:46 -975.446444 0.946614 BFGS: 951 13:43:46 -975.474453 0.929808 BFGS: 952 13:43:46 -975.501688 0.909815 BFGS: 953 13:43:46 -975.528414 0.893228 BFGS: 954 13:43:47 -975.554458 0.872284 BFGS: 955 13:43:47 -975.579840 0.855186 BFGS: 956 13:43:47 -975.604643 0.834688 BFGS: 957 13:43:47 -975.628717 0.817122 BFGS: 958 13:43:48 -975.652274 0.796808 BFGS: 959 13:43:48 -975.675059 0.780445 BFGS: 960 13:43:48 -975.697396 0.758678 BFGS: 961 13:43:48 -975.718840 0.742406 BFGS: 962 13:43:49 -975.740010 0.721418 BFGS: 963 13:43:49 -975.760387 0.704741 BFGS: 964 13:43:50 -975.780392 0.686326 BFGS: 965 13:43:50 -975.799592 0.667445 BFGS: 966 13:43:50 -975.818372 0.650830 BFGS: 967 13:43:51 -975.836442 0.633039 BFGS: 968 13:43:51 -975.854092 0.615539 BFGS: 969 13:43:51 -975.871031 0.598097 BFGS: 970 13:43:51 -975.887552 0.580276 BFGS: 971 13:43:52 -975.903401 0.562732 BFGS: 972 13:43:52 -975.918817 0.544567 BFGS: 973 13:43:53 -975.933545 0.528133 BFGS: 974 13:43:53 -975.947857 0.510135 BFGS: 975 13:43:53 -975.961508 0.494105 BFGS: 976 13:43:53 -975.974746 0.476147 BFGS: 977 13:43:53 -975.987354 0.461010 BFGS: 978 13:43:53 -975.999579 0.443351 BFGS: 979 13:43:53 -976.011202 0.427874 BFGS: 980 13:43:53 -976.022405 0.410753 BFGS: 981 13:43:53 -976.033114 0.395473 BFGS: 982 13:43:54 -976.043345 0.382101 BFGS: 983 13:43:54 -976.053119 0.366108 BFGS: 984 13:43:54 -976.062469 0.351392 BFGS: 985 13:43:54 -976.071336 0.335766 BFGS: 986 13:43:55 -976.079787 0.320995 BFGS: 987 13:43:55 -976.087780 0.305953 BFGS: 988 13:43:55 -976.095351 0.291363 BFGS: 989 13:43:56 -976.102520 0.280606 BFGS: 990 13:43:56 -976.109306 0.263739 BFGS: 991 13:43:56 -976.115766 0.252413 BFGS: 992 13:43:56 -976.121878 0.241575 BFGS: 993 13:43:57 -976.127582 0.227761 BFGS: 994 13:43:57 -976.132974 0.214886 BFGS: 995 13:43:57 -976.137990 0.205143 BFGS: 996 13:43:57 -976.142758 0.191269 BFGS: 997 13:43:58 -976.147146 0.180105 BFGS: 998 13:43:58 -976.151291 0.168208 BFGS: 999 13:43:58 -976.155052 0.157680 BFGS: 1000 13:43:58 -976.158501 0.146127 BFGS: 1001 13:43:58 -976.161580 0.133484 BFGS: 1002 13:43:59 -976.164330 0.121151 BFGS: 1003 13:43:59 -976.166745 0.107885 BFGS: 1004 13:43:59 -976.168888 0.099816 BFGS: 1005 13:43:59 -976.170738 0.082263 BFGS: 1006 13:43:59 -976.172315 0.079045 BFGS: 1007 13:44:00 -976.173591 0.061779 BFGS: 1008 13:44:01 -976.174602 0.049685 BFGS: 1009 13:44:01 -976.175329 0.038041 BFGS: 1010 13:44:02 -976.175752 0.018048 BFGS: 1011 13:44:02 -976.175871 0.023207 BFGS: 1012 13:44:02 -976.175881 0.008640 BFGS: 1013 13:44:03 -976.175884 0.009754 BFGS: 1014 13:44:03 -976.175886 0.007531 BFGS: 1015 13:44:03 -976.175888 0.003868 BFGS: 1016 13:44:03 -976.175889 0.000606 BFGS: 1017 13:44:03 -976.175889 0.000573 BFGS: 1018 13:44:03 -976.175889 0.000285 BFGS: 1019 13:44:04 -976.175889 0.000195 BFGS: 1020 13:44:04 -976.175889 0.000139 BFGS: 1021 13:44:05 -976.175889 0.000074 BFGS: 1022 13:44:05 -976.175889 0.000047 BFGS: 1023 13:44:05 -976.175889 0.000020 BFGS: 1024 13:44:06 -976.175889 0.000007 BFGS: 1025 13:44:06 -976.175889 0.000003 BFGS: 1026 13:44:06 -976.175889 0.000001 BFGS: 1027 13:44:06 -976.175889 0.000000 BFGS: 1028 13:44:07 -976.175889 0.000000 BFGS: 1029 13:44:07 -976.175889 0.000000 BFGS: 1030 13:44:07 -976.175889 0.000000 BFGS: 1031 13:44:08 -976.175889 0.000000 BFGS: 1032 13:44:08 -976.175889 0.000000 BFGS: 1033 13:44:08 -976.175889 0.000000 Minimization converged after 1033 steps. Maximum force component: 1.102714419674519e-08 eV/Angstrom Maximum stress component: 4.3391884019432777e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 8.41468574e-31 0.00000000e+00] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.50024103e-01 1.03996728e-01 9.38002373e-01] [6.49975897e-01 1.03996728e-01 5.61997627e-01] [8.50024103e-01 6.03996728e-01 9.38002373e-01] [1.49975897e-01 6.03996728e-01 5.61997627e-01] [6.49975897e-01 8.96003272e-01 6.19976266e-02] [3.50024103e-01 8.96003272e-01 4.38002373e-01] [1.49975897e-01 3.96003272e-01 6.19976266e-02] [8.50024103e-01 3.96003272e-01 4.38002373e-01] [1.00000000e+00 7.04131362e-01 2.50000000e-01] [5.00000000e-01 2.04131362e-01 2.50000000e-01] [1.00000000e+00 2.95868638e-01 7.50000000e-01] [5.00000000e-01 7.95868638e-01 7.50000000e-01] [8.38730728e-01 7.63401157e-01 4.92125405e-01] [1.61269272e-01 7.63401157e-01 7.87459535e-03] [3.38730728e-01 2.63401157e-01 4.92125405e-01] [6.61269272e-01 2.63401157e-01 7.87459535e-03] [1.61269272e-01 2.36598843e-01 5.07874595e-01] [8.38730728e-01 2.36598843e-01 9.92125405e-01] [6.61269272e-01 7.36598843e-01 5.07874595e-01] [3.38730728e-01 7.36598843e-01 9.92125405e-01] [4.99821750e-01 7.70424133e-01 1.95010888e-01] [5.00178250e-01 7.70424133e-01 3.04989112e-01] [9.99821750e-01 2.70424133e-01 1.95010888e-01] [1.78250234e-04 2.70424133e-01 3.04989112e-01] [5.00178250e-01 2.29575867e-01 8.04989112e-01] [4.99821750e-01 2.29575867e-01 6.95010888e-01] [1.78250234e-04 7.29575867e-01 8.04989112e-01] [9.99821750e-01 7.29575867e-01 6.95010888e-01] [6.67535653e-01 7.25633762e-01 2.85428482e-01] [3.32464347e-01 7.25633762e-01 2.14571518e-01] [1.67535653e-01 2.25633762e-01 2.85428482e-01] [8.32464347e-01 2.25633762e-01 2.14571518e-01] [3.32464347e-01 2.74366238e-01 7.14571518e-01] [6.67535653e-01 2.74366238e-01 7.85428482e-01] [8.32464347e-01 7.74366238e-01 7.14571518e-01] [1.67535653e-01 7.74366238e-01 7.85428482e-01] [3.27429418e-01 7.04197819e-01 9.56080064e-02] [6.72570582e-01 7.04197819e-01 4.04391994e-01] [8.27429418e-01 2.04197819e-01 9.56080064e-02] [1.72570582e-01 2.04197819e-01 4.04391994e-01] [6.72570582e-01 2.95802181e-01 9.04391994e-01] [3.27429418e-01 2.95802181e-01 5.95608006e-01] [1.72570582e-01 7.95802181e-01 9.04391994e-01] [8.27429418e-01 7.95802181e-01 5.95608006e-01] [1.00000000e+00 9.94266123e-01 2.50000000e-01] [5.00000000e-01 4.94266123e-01 2.50000000e-01] [1.00000000e+00 5.73387668e-03 7.50000000e-01] [5.00000000e-01 5.05733877e-01 7.50000000e-01] [6.71580236e-01 9.79713046e-01 3.74735214e-01] [3.28419764e-01 9.79713046e-01 1.25264786e-01] [1.71580236e-01 4.79713046e-01 3.74735214e-01] [8.28419764e-01 4.79713046e-01 1.25264786e-01] [3.28419764e-01 2.02869539e-02 6.25264786e-01] [6.71580236e-01 2.02869539e-02 8.74735214e-01] [8.28419764e-01 5.20286954e-01 6.25264786e-01] [1.71580236e-01 5.20286954e-01 8.74735214e-01]] cellpar = Cell([[11.838617825814682, -6.21943808585861e-17, 1.2967895455847191], [-6.977863610124595e-18, 6.0855118869890585, -8.878079538419831e-17], [-10.314883741162344, -8.419298943908793e-17, 5.067551803891485]]) forces = [[-2.44110256e-29 -3.84049793e-29 1.19927805e-29] [-5.57570454e-29 -5.80395178e-46 3.30037346e-29] [ 5.00240654e-29 -4.80062242e-29 -1.89649809e-29] [ 2.40402850e-30 3.36043569e-29 1.00411602e-29] [-9.82591436e-10 4.15331547e-09 -2.70372986e-10] [ 9.82591436e-10 4.15331547e-09 2.70372986e-10] [-9.82591436e-10 4.15331547e-09 -2.70372986e-10] [ 9.82591436e-10 4.15331547e-09 2.70372986e-10] [ 9.82591436e-10 -4.15331547e-09 2.70372986e-10] [-9.82591436e-10 -4.15331547e-09 -2.70372986e-10] [ 9.82591436e-10 -4.15331547e-09 2.70372986e-10] [-9.82591436e-10 -4.15331547e-09 -2.70372986e-10] [-2.75031960e-27 2.39859985e-09 -3.49928825e-26] [-2.74214795e-27 2.39859985e-09 -3.49919874e-26] [ 2.75031960e-27 -2.39859985e-09 3.49928825e-26] [ 2.75031960e-27 -2.39859985e-09 3.49928825e-26] [-5.94996840e-09 1.90351982e-09 1.69482704e-09] [ 5.94996840e-09 1.90351982e-09 -1.69482704e-09] [-5.94996840e-09 1.90351982e-09 1.69482704e-09] [ 5.94996840e-09 1.90351982e-09 -1.69482704e-09] [ 5.94996840e-09 -1.90351982e-09 -1.69482704e-09] [-5.94996840e-09 -1.90351982e-09 1.69482704e-09] [ 5.94996840e-09 -1.90351982e-09 -1.69482704e-09] [-5.94996840e-09 -1.90351982e-09 1.69482704e-09] [ 2.74807303e-09 -3.98342176e-09 -8.07576277e-09] [-2.74807303e-09 -3.98342176e-09 8.07576277e-09] [ 2.74807303e-09 -3.98342176e-09 -8.07576277e-09] [-2.74807303e-09 -3.98342176e-09 8.07576277e-09] [-2.74807303e-09 3.98342176e-09 8.07576277e-09] [ 2.74807303e-09 3.98342176e-09 -8.07576277e-09] [-2.74807303e-09 3.98342176e-09 8.07576277e-09] [ 2.74807303e-09 3.98342176e-09 -8.07576277e-09] [-3.15334081e-09 -1.79940870e-09 -5.28696103e-09] [ 3.15334081e-09 -1.79940870e-09 5.28696103e-09] [-3.15334081e-09 -1.79940870e-09 -5.28696103e-09] [ 3.15334081e-09 -1.79940870e-09 5.28696103e-09] [ 3.15334081e-09 1.79940870e-09 5.28696103e-09] [-3.15334081e-09 1.79940870e-09 -5.28696103e-09] [ 3.15334081e-09 1.79940870e-09 5.28696103e-09] [-3.15334081e-09 1.79940870e-09 -5.28696103e-09] [-2.02471288e-09 -9.67063840e-09 -4.54154448e-09] [ 2.02471288e-09 -9.67063840e-09 4.54154448e-09] [-2.02471288e-09 -9.67063840e-09 -4.54154448e-09] [ 2.02471288e-09 -9.67063840e-09 4.54154448e-09] [ 2.02471288e-09 9.67063840e-09 4.54154448e-09] [-2.02471288e-09 9.67063840e-09 -4.54154448e-09] [ 2.02471288e-09 9.67063840e-09 4.54154448e-09] [-2.02471288e-09 9.67063840e-09 -4.54154448e-09] [-1.26441144e-26 1.10271442e-08 -1.60873670e-25] [-1.26441144e-26 1.10271442e-08 -1.60873670e-25] [ 1.25790183e-26 -1.10271442e-08 1.60905651e-25] [ 1.25391888e-26 -1.10271442e-08 1.60897163e-25] [-4.72714757e-09 4.29500360e-09 -7.54133210e-09] [ 4.72714757e-09 4.29500360e-09 7.54133210e-09] [-4.72714757e-09 4.29500360e-09 -7.54133210e-09] [ 4.72714757e-09 4.29500360e-09 7.54133210e-09] [ 4.72714757e-09 -4.29500360e-09 7.54133210e-09] [-4.72714757e-09 -4.29500360e-09 -7.54133210e-09] [ 4.72714757e-09 -4.29500360e-09 7.54133210e-09] [-4.72714757e-09 -4.29500360e-09 -7.54133210e-09]] stress = [ 2.11100095e-10 -2.14909077e-10 3.09305824e-10 5.30553486e-28 4.33918840e-10 2.66995289e-28] energy per atom = -16.26959814710541 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB3C_mC60_15_cf_e4f_ef, while relaxed is AB3C_mC60_15_af_e4f_ef. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.