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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 09:08:13 -447.071879 38.770533 BFGS: 1 09:08:14 -487.427651 14.967895 BFGS: 2 09:08:14 -503.189475 21.682214 BFGS: 3 09:08:14 -512.896690 12.673826 BFGS: 4 09:08:14 -521.374758 10.357718 BFGS: 5 09:08:15 -525.359236 6.205119 BFGS: 6 09:08:15 -528.302830 2.770777 BFGS: 7 09:08:15 -529.694403 3.794352 BFGS: 8 09:08:15 -531.587979 3.311268 BFGS: 9 09:08:15 -533.206520 3.027837 BFGS: 10 09:08:16 -534.715634 3.434360 BFGS: 11 09:08:16 -536.246826 3.762633 BFGS: 12 09:08:16 -537.818054 4.077951 BFGS: 13 09:08:16 -539.421079 4.390266 BFGS: 14 09:08:17 -541.048310 4.717380 BFGS: 15 09:08:17 -542.691994 5.045532 BFGS: 16 09:08:17 -544.344819 5.364269 BFGS: 17 09:08:17 -545.991728 5.667420 BFGS: 18 09:08:17 -547.621302 5.951075 BFGS: 19 09:08:17 -549.215896 6.189916 BFGS: 20 09:08:18 -550.778333 6.392925 BFGS: 21 09:08:18 -552.314203 6.541438 BFGS: 22 09:08:18 -553.854946 6.704033 BFGS: 23 09:08:18 -555.422444 7.016487 BFGS: 24 09:08:18 -557.035846 7.397678 BFGS: 25 09:08:18 -558.677148 7.825782 BFGS: 26 09:08:18 -560.308560 8.376894 BFGS: 27 09:08:18 -561.937000 9.130899 BFGS: 28 09:08:18 -563.534430 9.968669 BFGS: 29 09:08:19 -565.131059 11.080966 BFGS: 30 09:08:19 -566.674335 12.186500 BFGS: 31 09:08:19 -568.260652 13.650133 BFGS: 32 09:08:19 -569.811314 15.151375 BFGS: 33 09:08:19 -571.400035 16.967655 BFGS: 34 09:08:19 -572.860128 19.456729 BFGS: 35 09:08:19 -576.257157 18.181566 BFGS: 36 09:08:19 -579.140729 12.055316 BFGS: 37 09:08:19 -584.087958 13.308094 BFGS: 38 09:08:20 -589.921562 15.039535 BFGS: 39 09:08:20 -596.634346 16.541922 BFGS: 40 09:08:20 -604.190929 17.524607 BFGS: 41 09:08:20 -612.454963 17.707285 BFGS: 42 09:08:20 -621.972361 16.427399 BFGS: 43 09:08:20 -631.262083 14.663163 BFGS: 44 09:08:20 -640.047325 11.926564 BFGS: 45 09:08:20 -648.279935 16.706900 BFGS: 46 09:08:20 -656.026907 24.081841 BFGS: 47 09:08:20 -662.206379 26.951117 BFGS: 48 09:08:20 -667.279337 26.962568 BFGS: 49 09:08:20 -671.892003 25.933394 BFGS: 50 09:08:20 -676.057840 24.247752 BFGS: 51 09:08:20 -679.487202 22.372442 BFGS: 52 09:08:20 -682.183689 20.654868 BFGS: 53 09:08:20 -684.460318 19.083352 BFGS: 54 09:08:21 -686.594308 17.722941 BFGS: 55 09:08:21 -688.664652 16.728411 BFGS: 56 09:08:21 -690.775297 15.787121 BFGS: 57 09:08:21 -692.849667 15.113860 BFGS: 58 09:08:21 -694.922327 14.518329 BFGS: 59 09:08:21 -697.002504 13.951939 BFGS: 60 09:08:21 -699.094864 13.442469 BFGS: 61 09:08:21 -701.200115 13.016492 BFGS: 62 09:08:21 -703.328611 12.689424 BFGS: 63 09:08:21 -705.501366 12.470408 BFGS: 64 09:08:21 -707.752265 12.361453 BFGS: 65 09:08:21 -710.123969 12.371945 BFGS: 66 09:08:21 -712.698885 12.497558 BFGS: 67 09:08:21 -715.617341 12.748567 BFGS: 68 09:08:21 -719.086726 13.156253 BFGS: 69 09:08:21 -723.318503 13.794488 BFGS: 70 09:08:21 -728.520863 14.744818 BFGS: 71 09:08:22 -734.657032 16.013282 BFGS: 72 09:08:22 -741.348679 17.440131 BFGS: 73 09:08:22 -748.627088 19.342664 BFGS: 74 09:08:22 -756.420366 20.698774 BFGS: 75 09:08:22 -764.425078 20.970285 BFGS: 76 09:08:22 -771.924693 20.971922 BFGS: 77 09:08:22 -778.790110 20.469173 BFGS: 78 09:08:22 -783.715312 20.127362 BFGS: 79 09:08:22 -788.010955 20.215029 BFGS: 80 09:08:22 -792.263694 20.378234 BFGS: 81 09:08:22 -796.999251 20.739312 BFGS: 82 09:08:22 -802.954913 19.298194 BFGS: 83 09:08:22 -808.844316 18.988804 BFGS: 84 09:08:23 -812.864805 19.470662 BFGS: 85 09:08:23 -822.010627 16.678700 BFGS: 86 09:08:23 -831.169605 15.669188 BFGS: 87 09:08:23 -843.093938 15.761078 BFGS: 88 09:08:23 -854.394218 15.643568 BFGS: 89 09:08:23 -863.958443 15.389682 BFGS: 90 09:08:23 -870.987053 15.610262 BFGS: 91 09:08:23 -876.198572 15.069198 BFGS: 92 09:08:23 -881.023292 14.490050 BFGS: 93 09:08:23 -885.419782 13.967201 BFGS: 94 09:08:23 -889.226622 13.311497 BFGS: 95 09:08:23 -892.549348 12.638512 BFGS: 96 09:08:23 -895.491871 12.089369 BFGS: 97 09:08:23 -898.255786 11.554696 BFGS: 98 09:08:24 -900.846426 11.150186 BFGS: 99 09:08:24 -903.372229 10.782555 BFGS: 100 09:08:24 -905.872325 10.462221 BFGS: 101 09:08:24 -908.373838 10.164994 BFGS: 102 09:08:24 -910.875163 10.031325 BFGS: 103 09:08:24 -913.367146 10.586812 BFGS: 104 09:08:24 -915.844510 11.004653 BFGS: 105 09:08:24 -918.304669 11.303139 BFGS: 106 09:08:24 -920.757431 11.547974 BFGS: 107 09:08:24 -923.227796 11.838904 BFGS: 108 09:08:24 -925.728559 12.214620 BFGS: 109 09:08:24 -928.231175 12.647445 BFGS: 110 09:08:24 -930.733046 13.166095 BFGS: 111 09:08:25 -933.231252 13.813877 BFGS: 112 09:08:25 -935.712213 14.617973 BFGS: 113 09:08:25 -938.159416 15.580134 BFGS: 114 09:08:25 -940.552330 16.657592 BFGS: 115 09:08:25 -942.861506 17.757243 BFGS: 116 09:08:25 -945.060573 18.749672 BFGS: 117 09:08:25 -947.119011 19.498751 BFGS: 118 09:08:25 -949.037208 19.937179 BFGS: 119 09:08:25 -950.816030 20.054578 BFGS: 120 09:08:25 -952.505471 19.974764 BFGS: 121 09:08:25 -954.124817 19.709640 BFGS: 122 09:08:26 -955.717497 19.457120 BFGS: 123 09:08:26 -957.330183 19.104082 BFGS: 124 09:08:26 -958.919855 18.767420 BFGS: 125 09:08:26 -960.556082 18.397885 BFGS: 126 09:08:26 -962.194504 17.973721 BFGS: 127 09:08:26 -963.839396 17.585775 BFGS: 128 09:08:26 -965.482904 17.864666 BFGS: 129 09:08:26 -967.120119 18.155629 BFGS: 130 09:08:27 -968.750957 18.438821 BFGS: 131 09:08:27 -970.372195 18.737184 BFGS: 132 09:08:27 -971.998990 19.021476 BFGS: 133 09:08:27 -973.618070 19.337117 BFGS: 134 09:08:27 -975.258568 19.619314 BFGS: 135 09:08:27 -976.868516 20.030170 BFGS: 136 09:08:27 -978.504631 20.547305 BFGS: 137 09:08:27 -980.088549 21.061517 BFGS: 138 09:08:27 -981.663693 21.586677 BFGS: 139 09:08:27 -983.178745 22.045869 BFGS: 140 09:08:27 -984.641068 22.614892 BFGS: 141 09:08:27 -986.038565 22.904506 BFGS: 142 09:08:28 -987.342471 23.653277 BFGS: 143 09:08:28 -988.590703 23.791708 BFGS: 144 09:08:28 -989.736304 24.273389 BFGS: 145 09:08:28 -990.821591 24.494712 BFGS: 146 09:08:28 -991.844309 24.705045 BFGS: 147 09:08:28 -992.831269 24.823499 BFGS: 148 09:08:28 -993.788194 24.921289 BFGS: 149 09:08:28 -994.735483 24.968296 BFGS: 150 09:08:28 -995.677150 25.041062 BFGS: 151 09:08:28 -996.629550 25.059585 BFGS: 152 09:08:28 -997.592631 25.130242 BFGS: 153 09:08:28 -998.575185 25.141057 BFGS: 154 09:08:28 -999.573970 25.194850 BFGS: 155 09:08:29 -1000.589507 25.204916 BFGS: 156 09:08:29 -1001.617057 25.233789 BFGS: 157 09:08:29 -1002.652153 25.232117 BFGS: 158 09:08:29 -1003.691240 25.239160 BFGS: 159 09:08:29 -1004.728955 25.229353 BFGS: 160 09:08:29 -1005.765215 25.220969 BFGS: 161 09:08:29 -1006.793367 25.210119 BFGS: 162 09:08:29 -1007.818718 25.191248 BFGS: 163 09:08:29 -1008.831041 25.189004 BFGS: 164 09:08:29 -1009.843113 25.169286 BFGS: 165 09:08:30 -1010.841555 25.172551 BFGS: 166 09:08:30 -1011.843352 25.166861 BFGS: 167 09:08:30 -1012.838603 25.155081 BFGS: 168 09:08:30 -1013.839276 25.200604 BFGS: 169 09:08:30 -1014.849939 25.116104 BFGS: 170 09:08:30 -1015.861162 25.268480 BFGS: 171 09:08:30 -1016.907331 25.068874 BFGS: 172 09:08:30 -1017.949729 25.254692 BFGS: 173 09:08:30 -1019.016916 25.084978 BFGS: 174 09:08:30 -1020.038790 25.153212 BFGS: 175 09:08:30 -1021.053788 25.072835 BFGS: 176 09:08:30 -1022.038656 24.994744 BFGS: 177 09:08:30 -1023.022237 25.016284 BFGS: 178 09:08:30 -1023.987428 24.807835 BFGS: 179 09:08:30 -1024.948494 24.868438 BFGS: 180 09:08:30 -1025.901073 24.594737 BFGS: 181 09:08:31 -1026.846205 24.657847 BFGS: 182 09:08:31 -1027.783811 24.332512 BFGS: 183 09:08:31 -1028.711573 24.402676 BFGS: 184 09:08:31 -1029.628333 24.054631 BFGS: 185 09:08:31 -1030.533074 24.088632 BFGS: 186 09:08:31 -1031.422794 23.789044 BFGS: 187 09:08:31 -1032.300877 23.744474 BFGS: 188 09:08:31 -1033.161449 23.511433 BFGS: 189 09:08:31 -1034.009306 23.409958 BFGS: 190 09:08:32 -1034.838637 23.227011 BFGS: 191 09:08:32 -1035.655351 23.097333 BFGS: 192 09:08:32 -1036.453672 22.947037 BFGS: 193 09:08:32 -1037.240276 22.808127 BFGS: 194 09:08:32 -1038.009046 22.679564 BFGS: 195 09:08:32 -1038.767234 22.541500 BFGS: 196 09:08:32 -1039.509896 22.428385 BFGS: 197 09:08:33 -1040.242705 22.296985 BFGS: 198 09:08:33 -1040.961519 22.193853 BFGS: 199 09:08:33 -1041.671660 22.071160 BFGS: 200 09:08:33 -1042.369584 21.974819 BFGS: 201 09:08:33 -1043.059694 21.861778 BFGS: 202 09:08:33 -1043.739214 21.770749 BFGS: 203 09:08:33 -1044.411599 21.667872 BFGS: 204 09:08:33 -1045.074794 21.581353 BFGS: 205 09:08:33 -1045.731469 21.487395 BFGS: 206 09:08:33 -1046.379998 21.406103 BFGS: 207 09:08:33 -1047.022605 21.320175 BFGS: 208 09:08:33 -1047.658371 21.244249 BFGS: 209 09:08:33 -1048.288674 21.165929 BFGS: 210 09:08:33 -1048.912993 21.095672 BFGS: 211 09:08:33 -1049.532359 21.024279 BFGS: 212 09:08:34 -1050.146458 20.960275 BFGS: 213 09:08:34 -1050.756056 20.896100 BFGS: 214 09:08:34 -1051.360889 20.838131 BFGS: 215 09:08:34 -1051.961690 20.780147 BFGS: 216 09:08:34 -1052.558207 20.728224 BFGS: 217 09:08:34 -1053.151024 20.676456 BFGS: 218 09:08:34 -1053.740096 20.629913 BFGS: 219 09:08:34 -1054.325731 20.584566 BFGS: 220 09:08:34 -1054.907066 20.549816 BFGS: 221 09:08:34 -1055.485282 20.509106 BFGS: 222 09:08:34 -1056.060386 20.475979 BFGS: 223 09:08:34 -1056.632667 20.440964 BFGS: 224 09:08:35 -1057.201982 20.411621 BFGS: 225 09:08:35 -1057.768736 20.381459 BFGS: 226 09:08:35 -1058.332825 20.356260 BFGS: 227 09:08:35 -1058.894619 20.330560 BFGS: 228 09:08:35 -1059.453898 20.309269 BFGS: 229 09:08:35 -1060.010866 20.287971 BFGS: 230 09:08:35 -1060.565420 20.270539 BFGS: 231 09:08:35 -1061.117792 20.253022 BFGS: 232 09:08:35 -1061.667762 20.238797 BFGS: 233 09:08:35 -1062.215636 20.224966 BFGS: 234 09:08:35 -1062.761325 20.214044 BFGS: 235 09:08:36 -1063.304920 20.203205 BFGS: 236 09:08:36 -1063.846369 20.195102 BFGS: 237 09:08:36 -1064.385657 20.187544 BFGS: 238 09:08:36 -1064.922849 20.181830 BFGS: 239 09:08:36 -1065.458069 20.176439 BFGS: 240 09:08:37 -1065.991104 20.172870 BFGS: 241 09:08:37 -1066.522117 20.169647 BFGS: 242 09:08:37 -1067.051053 20.167910 BFGS: 243 09:08:37 -1067.578077 20.166364 BFGS: 244 09:08:37 -1068.102876 20.166433 BFGS: 245 09:08:37 -1068.625788 20.166260 BFGS: 246 09:08:37 -1069.146713 20.167194 BFGS: 247 09:08:37 -1069.665544 20.168186 BFGS: 248 09:08:38 -1070.182585 20.169450 BFGS: 249 09:08:38 -1070.698043 20.170352 BFGS: 250 09:08:38 -1071.211781 20.172504 BFGS: 251 09:08:38 -1071.723403 20.174371 BFGS: 252 09:08:38 -1072.234000 20.175443 BFGS: 253 09:08:38 -1072.744026 20.175356 BFGS: 254 09:08:38 -1073.253221 20.176486 BFGS: 255 09:08:38 -1073.762535 20.174492 BFGS: 256 09:08:38 -1074.271330 20.174275 BFGS: 257 09:08:38 -1074.780830 20.171288 BFGS: 258 09:08:38 -1075.291266 20.167421 BFGS: 259 09:08:38 -1075.803076 20.162591 BFGS: 260 09:08:38 -1076.315394 20.159141 BFGS: 261 09:08:38 -1076.830019 20.150136 BFGS: 262 09:08:38 -1077.347028 20.142323 BFGS: 263 09:08:39 -1077.867014 20.132363 BFGS: 264 09:08:39 -1078.389663 20.123467 BFGS: 265 09:08:39 -1078.916033 20.111155 BFGS: 266 09:08:39 -1079.446556 20.102753 BFGS: 267 09:08:39 -1079.979937 20.090989 BFGS: 268 09:08:39 -1080.517789 20.076098 BFGS: 269 09:08:39 -1081.060023 20.063073 BFGS: 270 09:08:39 -1081.606761 20.048116 BFGS: 271 09:08:39 -1082.158288 20.034479 BFGS: 272 09:08:39 -1082.714312 20.019110 BFGS: 273 09:08:39 -1083.275175 20.005854 BFGS: 274 09:08:39 -1083.840699 19.990829 BFGS: 275 09:08:39 -1084.410169 19.979744 BFGS: 276 09:08:40 -1084.984031 19.968900 BFGS: 277 09:08:40 -1085.561567 19.959380 BFGS: 278 09:08:40 -1086.143197 19.945950 BFGS: 279 09:08:40 -1086.728922 19.936648 BFGS: 280 09:08:40 -1087.318470 19.925223 BFGS: 281 09:08:40 -1087.911738 19.919089 BFGS: 282 09:08:40 -1088.508420 19.909122 BFGS: 283 09:08:40 -1089.108935 19.903465 BFGS: 284 09:08:40 -1089.712781 19.894822 BFGS: 285 09:08:40 -1090.320321 19.890492 BFGS: 286 09:08:40 -1090.930940 19.883366 BFGS: 287 09:08:40 -1091.544356 19.882729 BFGS: 288 09:08:40 -1092.160847 19.875366 BFGS: 289 09:08:40 -1092.780779 19.873889 BFGS: 290 09:08:40 -1093.403580 19.867035 BFGS: 291 09:08:40 -1094.029802 19.864942 BFGS: 292 09:08:41 -1094.659120 19.857841 BFGS: 293 09:08:41 -1095.292258 19.853788 BFGS: 294 09:08:41 -1095.928629 19.844986 BFGS: 295 09:08:41 -1096.568619 19.838842 BFGS: 296 09:08:41 -1097.211937 19.826970 BFGS: 297 09:08:41 -1097.858842 19.817283 BFGS: 298 09:08:41 -1098.509339 19.801318 BFGS: 299 09:08:41 -1099.163161 19.787964 BFGS: 300 09:08:41 -1099.820720 19.765344 BFGS: 301 09:08:41 -1100.482475 19.745422 BFGS: 302 09:08:41 -1101.148107 19.714860 BFGS: 303 09:08:41 -1101.818291 19.685907 BFGS: 304 09:08:41 -1102.492703 19.645988 BFGS: 305 09:08:41 -1103.171036 19.608150 BFGS: 306 09:08:41 -1103.853761 19.555600 BFGS: 307 09:08:41 -1104.540428 19.505051 BFGS: 308 09:08:41 -1105.231340 19.442146 BFGS: 309 09:08:41 -1105.926806 19.377597 BFGS: 310 09:08:42 -1106.626124 19.301075 BFGS: 311 09:08:42 -1107.329353 19.222500 BFGS: 312 09:08:42 -1108.035569 19.132195 BFGS: 313 09:08:42 -1108.744389 19.039964 BFGS: 314 09:08:42 -1109.454935 18.936399 BFGS: 315 09:08:42 -1110.166377 18.832820 BFGS: 316 09:08:42 -1110.877917 18.718492 BFGS: 317 09:08:42 -1111.588693 18.605709 BFGS: 318 09:08:42 -1112.296119 18.480718 BFGS: 319 09:08:42 -1113.001305 18.360135 BFGS: 320 09:08:42 -1113.702547 18.227852 BFGS: 321 09:08:42 -1114.399703 18.101807 BFGS: 322 09:08:42 -1115.091366 17.965566 BFGS: 323 09:08:42 -1115.777172 17.839014 BFGS: 324 09:08:42 -1116.455880 17.698727 BFGS: 325 09:08:42 -1117.128239 17.571325 BFGS: 326 09:08:43 -1117.792973 17.431818 BFGS: 327 09:08:43 -1118.450572 17.305628 BFGS: 328 09:08:43 -1119.100362 17.167592 BFGS: 329 09:08:43 -1119.742989 17.041977 BFGS: 330 09:08:43 -1120.377581 16.906785 BFGS: 331 09:08:43 -1121.004272 16.783523 BFGS: 332 09:08:43 -1121.623424 16.650377 BFGS: 333 09:08:43 -1122.235706 16.527278 BFGS: 334 09:08:43 -1122.840712 16.396551 BFGS: 335 09:08:43 -1123.438877 16.453654 BFGS: 336 09:08:43 -1124.030054 16.567397 BFGS: 337 09:08:44 -1124.615152 16.686070 BFGS: 338 09:08:44 -1125.193609 16.797988 BFGS: 339 09:08:44 -1125.766476 16.913745 BFGS: 340 09:08:44 -1126.333679 17.023034 BFGS: 341 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6.033579 BFGS: 3287 09:14:16 -1428.300778 6.006224 BFGS: 3288 09:14:17 -1428.485495 5.997962 BFGS: 3289 09:14:17 -1428.669883 5.972592 BFGS: 3290 09:14:17 -1428.857915 5.964504 BFGS: 3291 09:14:17 -1429.045706 5.948237 BFGS: 3292 09:14:17 -1429.236939 5.936233 BFGS: 3293 09:14:17 -1429.428662 5.917062 BFGS: 3294 09:14:17 -1429.624412 5.908530 BFGS: 3295 09:14:18 -1429.820775 5.891598 BFGS: 3296 09:14:18 -1430.021784 5.895163 BFGS: 3297 09:14:18 -1430.224025 5.880546 BFGS: 3298 09:14:18 -1430.430751 5.873671 BFGS: 3299 09:14:18 -1430.640915 5.872043 BFGS: 3300 09:14:18 -1430.847387 5.866473 BFGS: 3301 09:14:18 -1431.042938 5.867453 BFGS: 3302 09:14:19 -1431.228123 5.869480 BFGS: 3303 09:14:19 -1431.404457 5.942875 BFGS: 3304 09:14:19 -1431.572290 6.046784 BFGS: 3305 09:14:19 -1431.733213 6.144123 BFGS: 3306 09:14:19 -1431.887622 6.236895 BFGS: 3307 09:14:19 -1432.035747 6.320603 BFGS: 3308 09:14:19 -1432.178872 6.401460 BFGS: 3309 09:14:19 -1432.317056 6.468272 BFGS: 3310 09:14:20 -1432.451340 6.536965 BFGS: 3311 09:14:20 -1432.580878 6.592956 BFGS: 3312 09:14:20 -1432.707552 6.652070 BFGS: 3313 09:14:20 -1432.830182 6.695913 BFGS: 3314 09:14:20 -1432.950610 6.744363 BFGS: 3315 09:14:20 -1433.067498 6.776336 BFGS: 3316 09:14:20 -1433.182704 6.814800 BFGS: 3317 09:14:20 -1433.294502 6.836983 BFGS: 3318 09:14:20 -1433.405025 6.865224 BFGS: 3319 09:14:21 -1433.512799 6.877122 BFGS: 3320 09:14:21 -1433.619245 6.896318 BFGS: 3321 09:14:21 -1433.723183 6.899855 BFGS: 3322 09:14:21 -1433.826031 6.909677 BFGS: 3323 09:14:21 -1433.926590 6.906109 BFGS: 3324 09:14:21 -1434.025831 6.906453 BFGS: 3325 09:14:21 -1434.122686 6.939561 BFGS: 3326 09:14:21 -1434.218280 6.994744 BFGS: 3327 09:14:22 -1434.311694 7.049574 BFGS: 3328 09:14:22 -1434.403714 7.094475 BFGS: 3329 09:14:22 -1434.493618 7.140574 BFGS: 3330 09:14:22 -1434.581937 7.175119 BFGS: 3331 09:14:22 -1434.668170 7.211698 BFGS: 3332 09:14:22 -1434.752719 7.235951 BFGS: 3333 09:14:22 -1434.835168 7.263194 BFGS: 3334 09:14:22 -1434.915636 7.275224 BFGS: 3335 09:14:23 -1434.994013 7.296398 BFGS: 3336 09:14:23 -1435.070377 7.300175 BFGS: 3337 09:14:23 -1435.144501 7.314008 BFGS: 3338 09:14:23 -1435.216531 7.308150 BFGS: 3339 09:14:23 -1435.286199 7.314015 BFGS: 3340 09:14:23 -1435.353661 7.298006 BFGS: 3341 09:14:23 -1435.418473 7.295507 BFGS: 3342 09:14:23 -1435.481141 7.271393 BFGS: 3343 09:14:23 -1435.541213 7.259896 BFGS: 3344 09:14:24 -1435.598949 7.226032 BFGS: 3345 09:14:24 -1435.654049 7.205167 BFGS: 3346 09:14:24 -1435.706700 7.161995 BFGS: 3347 09:14:24 -1435.756664 7.130238 BFGS: 3348 09:14:24 -1435.804102 7.077639 BFGS: 3349 09:14:24 -1435.848887 7.038478 BFGS: 3350 09:14:24 -1435.891173 6.973791 BFGS: 3351 09:14:24 -1435.929848 6.917481 BFGS: 3352 09:14:24 -1435.965784 6.845391 BFGS: 3353 09:14:24 -1435.998497 6.776519 BFGS: 3354 09:14:24 -1436.028742 6.692546 BFGS: 3355 09:14:24 -1436.056416 6.610597 BFGS: 3356 09:14:25 -1436.082134 6.511693 BFGS: 3357 09:14:25 -1436.106031 6.411892 BFGS: 3358 09:14:25 -1436.128671 6.294177 BFGS: 3359 09:14:25 -1436.150448 6.171847 BFGS: 3360 09:14:25 -1436.172086 6.026639 BFGS: 3361 09:14:25 -1436.194218 5.871067 BFGS: 3362 09:14:25 -1436.217784 5.682243 BFGS: 3363 09:14:25 -1436.244125 5.597365 BFGS: 3364 09:14:25 -1436.275088 5.515921 BFGS: 3365 09:14:25 -1436.313747 5.435323 BFGS: 3366 09:14:25 -1436.366413 5.297247 BFGS: 3367 09:14:25 -1436.441611 5.131375 BFGS: 3368 09:14:25 -1436.485005 5.073246 BFGS: 3369 09:14:25 -1436.517043 5.089749 BFGS: 3370 09:14:26 -1436.544222 5.118164 BFGS: 3371 09:14:26 -1436.568031 5.153037 BFGS: 3372 09:14:26 -1436.589395 5.195691 BFGS: 3373 09:14:26 -1436.608401 5.234359 BFGS: 3374 09:14:26 -1436.625640 5.281668 BFGS: 3375 09:14:26 -1436.641251 5.322835 BFGS: 3376 09:14:26 -1436.655875 5.373616 BFGS: 3377 09:14:26 -1436.669710 5.417490 BFGS: 3378 09:14:26 -1436.683693 5.472065 BFGS: 3379 09:14:26 -1436.698564 5.520939 BFGS: 3380 09:14:26 -1436.710108 5.556842 BFGS: 3381 09:14:26 -1436.719522 5.573254 BFGS: 3382 09:14:26 -1436.727670 5.566271 BFGS: 3383 09:14:26 -1436.734862 5.556310 BFGS: 3384 09:14:27 -1436.740791 5.546654 BFGS: 3385 09:14:27 -1436.745273 5.522273 BFGS: 3386 09:14:27 -1436.747910 5.517159 BFGS: 3387 09:14:27 -1436.749536 5.507083 BFGS: 3388 09:14:27 -1436.753255 5.512642 BFGS: 3389 09:14:27 -1436.758800 5.553699 BFGS: 3390 09:14:27 -1436.768318 5.619315 BFGS: 3391 09:14:27 -1436.780324 5.760687 BFGS: 3392 09:14:27 -1436.792833 5.849105 BFGS: 3393 09:14:27 -1436.807963 5.948485 BFGS: 3394 09:14:27 -1436.827106 5.936499 BFGS: 3395 09:14:27 -1436.850222 5.909052 BFGS: 3396 09:14:27 -1436.866076 5.803480 BFGS: 3397 09:14:28 -1436.877489 5.758312 BFGS: 3398 09:14:28 -1436.886163 5.701320 BFGS: 3399 09:14:28 -1436.892633 5.670882 BFGS: 3400 09:14:28 -1436.897284 5.640748 BFGS: 3401 09:14:28 -1436.900652 5.644916 BFGS: 3402 09:14:28 -1436.905713 5.657212 BFGS: 3403 09:14:28 -1436.912544 5.687744 BFGS: 3404 09:14:28 -1436.921226 5.762145 BFGS: 3405 09:14:28 -1436.928147 5.793816 BFGS: 3406 09:14:28 -1436.936692 5.852187 BFGS: 3407 09:14:29 -1436.947950 5.840871 BFGS: 3408 09:14:29 -1436.967505 5.875679 BFGS: 3409 09:14:29 -1436.982927 5.853301 BFGS: 3410 09:14:29 -1436.994775 5.892963 BFGS: 3411 09:14:29 -1437.003785 5.936060 BFGS: 3412 09:14:29 -1437.008141 5.991061 BFGS: 3413 09:14:29 -1437.015395 6.069171 BFGS: 3414 09:14:29 -1437.022434 6.156839 BFGS: 3415 09:14:29 -1437.029917 6.209157 BFGS: 3416 09:14:29 -1437.035248 6.200939 BFGS: 3417 09:14:30 -1437.039936 6.145145 BFGS: 3418 09:14:30 -1437.043180 6.078812 BFGS: 3419 09:14:30 -1437.045404 6.023823 BFGS: 3420 09:14:30 -1437.046473 6.005482 BFGS: 3421 09:14:30 -1437.047295 5.984802 BFGS: 3422 09:14:30 -1437.047835 5.975650 BFGS: 3423 09:14:30 -1437.048567 5.935847 BFGS: 3424 09:14:30 -1437.048837 5.928370 BFGS: 3425 09:14:30 -1437.049296 5.863253 BFGS: 3426 09:14:31 -1437.049374 5.861110 BFGS: 3427 09:14:31 -1437.049449 5.855831 BFGS: 3428 09:14:31 -1437.049473 5.857280 BFGS: 3429 09:14:31 -1437.049518 5.858267 BFGS: 3430 09:14:31 -1437.049537 5.860274 BFGS: 3431 09:14:31 -1437.049556 5.863013 BFGS: 3432 09:14:31 -1437.049563 5.863181 BFGS: 3433 09:14:31 -1437.049569 5.862347 BFGS: 3434 09:14:31 -1437.049574 5.861247 BFGS: 3435 09:14:31 -1437.049581 5.860043 BFGS: 3436 09:14:32 -1437.049587 5.859547 BFGS: 3437 09:14:32 -1437.049592 5.859921 BFGS: 3438 09:14:32 -1437.049594 5.860398 BFGS: 3439 09:14:32 -1437.049596 5.860655 BFGS: 3440 09:14:32 -1437.049597 5.860535 BFGS: 3441 09:14:32 -1437.049598 5.860182 BFGS: 3442 09:14:32 -1437.049599 5.859629 BFGS: 3443 09:14:32 -1437.049599 5.859082 BFGS: 3444 09:14:32 -1437.049600 5.858709 BFGS: 3445 09:14:33 -1437.049600 5.858606 BFGS: 3446 09:14:33 -1437.049600 5.858619 BFGS: 3447 09:14:33 -1437.049600 5.858702 BFGS: 3448 09:14:33 -1437.049601 5.858817 BFGS: 3449 09:14:33 -1437.049601 5.859010 BFGS: 3450 09:14:33 -1437.049601 5.859341 BFGS: 3451 09:14:33 -1437.049601 5.859880 BFGS: 3452 09:14:33 -1437.049602 5.860625 BFGS: 3453 09:14:34 -1437.049603 5.861553 BFGS: 3454 09:14:34 -1437.049606 5.862570 BFGS: 3455 09:14:34 -1437.049612 5.863591 BFGS: 3456 09:14:34 -1437.049625 5.864443 BFGS: 3457 09:14:34 -1437.049658 5.864825 BFGS: 3458 09:14:34 -1437.049738 5.864044 BFGS: 3459 09:14:35 -1437.049939 5.860761 BFGS: 3460 09:14:35 -1437.050452 5.852260 BFGS: 3461 09:14:35 -1437.051756 5.833532 BFGS: 3462 09:14:35 -1437.055012 5.795696 BFGS: 3463 09:14:35 -1437.063425 5.718508 BFGS: 3464 09:14:35 -1437.084346 5.575065 BFGS: 3465 09:14:35 -1437.136139 5.312884 BFGS: 3466 09:14:36 -1437.262807 5.054408 BFGS: 3467 09:14:36 -1437.434870 5.261419 BFGS: 3468 09:14:36 -1437.624675 5.321162 BFGS: 3469 09:14:36 -1437.831393 5.308266 BFGS: 3470 09:14:36 -1438.050929 5.253897 BFGS: 3471 09:14:36 -1438.280055 5.173214 BFGS: 3472 09:14:37 -1438.515762 5.074560 BFGS: 3473 09:14:37 -1438.743797 4.967757 BFGS: 3474 09:14:37 -1438.981895 4.847857 BFGS: 3475 09:14:37 -1439.227340 4.717833 BFGS: 3476 09:14:37 -1439.465337 4.582051 BFGS: 3477 09:14:37 -1439.701205 4.440294 BFGS: 3478 09:14:37 -1439.933357 4.292481 BFGS: 3479 09:14:38 -1440.160171 4.140915 BFGS: 3480 09:14:38 -1440.377357 3.990531 BFGS: 3481 09:14:38 -1440.588694 3.831156 BFGS: 3482 09:14:38 -1440.790431 3.679468 BFGS: 3483 09:14:38 -1440.985803 3.522089 BFGS: 3484 09:14:38 -1441.172718 3.363560 BFGS: 3485 09:14:38 -1441.353031 3.202901 BFGS: 3486 09:14:38 -1441.521606 3.044620 BFGS: 3487 09:14:39 -1441.682192 2.885116 BFGS: 3488 09:14:39 -1441.833148 2.726437 BFGS: 3489 09:14:39 -1441.975264 2.568598 BFGS: 3490 09:14:39 -1442.108182 2.418135 BFGS: 3491 09:14:39 -1442.235486 2.312789 BFGS: 3492 09:14:39 -1442.349386 2.212351 BFGS: 3493 09:14:39 -1442.456697 2.113388 BFGS: 3494 09:14:40 -1442.554135 2.018137 BFGS: 3495 09:14:40 -1442.642119 1.928473 BFGS: 3496 09:14:40 -1442.721118 1.844143 BFGS: 3497 09:14:40 -1442.794869 1.761571 BFGS: 3498 09:14:40 -1442.861166 1.677934 BFGS: 3499 09:14:40 -1442.921059 1.662758 BFGS: 3500 09:14:41 -1442.973245 1.677550 BFGS: 3501 09:14:41 -1443.019022 1.692674 BFGS: 3502 09:14:41 -1443.057446 1.709024 BFGS: 3503 09:14:41 -1443.090182 1.723875 BFGS: 3504 09:14:41 -1443.116305 1.739587 BFGS: 3505 09:14:41 -1443.137122 1.754491 BFGS: 3506 09:14:41 -1443.151884 1.770072 BFGS: 3507 09:14:42 -1443.162098 1.783444 BFGS: 3508 09:14:42 -1443.166981 1.801139 BFGS: 3509 09:14:42 -1443.168095 1.812492 BFGS: 3510 09:14:42 -1443.168418 1.816557 BFGS: 3511 09:14:42 -1443.168483 1.817592 BFGS: 3512 09:14:42 -1443.168554 1.822835 BFGS: 3513 09:14:42 -1443.168568 1.826508 BFGS: 3514 09:14:42 -1443.168570 1.827941 BFGS: 3515 09:14:43 -1443.168571 1.828164 BFGS: 3516 09:14:43 -1443.168572 1.828809 BFGS: 3517 09:14:43 -1443.168573 1.828569 BFGS: 3518 09:14:43 -1443.168574 1.828122 BFGS: 3519 09:14:43 -1443.168574 1.826383 BFGS: 3520 09:14:43 -1443.168574 1.825759 BFGS: 3521 09:14:43 -1443.168574 1.824698 BFGS: 3522 09:14:43 -1443.168574 1.824465 BFGS: 3523 09:14:44 -1443.168574 1.824292 BFGS: 3524 09:14:44 -1443.168574 1.824347 BFGS: 3525 09:14:44 -1443.168574 1.824417 BFGS: 3526 09:14:44 -1443.168574 1.824468 BFGS: 3527 09:14:45 -1443.168574 1.824500 BFGS: 3528 09:14:45 -1443.168574 1.824504 BFGS: 3529 09:14:45 -1443.168574 1.824481 BFGS: 3530 09:14:45 -1443.168574 1.824461 BFGS: 3531 09:14:45 -1443.168574 1.824415 BFGS: 3532 09:14:45 -1443.168574 1.824347 BFGS: 3533 09:14:45 -1443.168574 1.824230 BFGS: 3534 09:14:45 -1443.168574 1.824040 BFGS: 3535 09:14:46 -1443.168575 1.823723 BFGS: 3536 09:14:46 -1443.168575 1.823199 BFGS: 3537 09:14:46 -1443.168577 1.822334 BFGS: 3538 09:14:46 -1443.168580 1.820906 BFGS: 3539 09:14:46 -1443.168590 1.818555 BFGS: 3540 09:14:46 -1443.168616 1.814676 BFGS: 3541 09:14:47 -1443.168683 1.808279 BFGS: 3542 09:14:47 -1443.168859 1.797693 BFGS: 3543 09:14:47 -1443.169318 1.780090 BFGS: 3544 09:14:47 -1443.170517 1.750562 BFGS: 3545 09:14:47 -1443.173637 1.700748 BFGS: 3546 09:14:47 -1443.181717 1.614464 BFGS: 3547 09:14:47 -1443.200138 1.510302 BFGS: 3548 09:14:47 -1443.221152 1.562518 BFGS: 3549 09:14:48 -1443.244413 1.588564 BFGS: 3550 09:14:48 -1443.269300 1.598571 BFGS: 3551 09:14:48 -1443.295256 1.597934 BFGS: 3552 09:14:48 -1443.321862 1.589739 BFGS: 3553 09:14:48 -1443.348793 1.575987 BFGS: 3554 09:14:48 -1443.375790 1.558079 BFGS: 3555 09:14:49 -1443.402646 1.537063 BFGS: 3556 09:14:49 -1443.429258 1.513715 BFGS: 3557 09:14:49 -1443.454241 1.491463 BFGS: 3558 09:14:49 -1443.479366 1.466776 BFGS: 3559 09:14:49 -1443.503978 1.441163 BFGS: 3560 09:14:49 -1443.527710 1.415785 BFGS: 3561 09:14:50 -1443.550953 1.389815 BFGS: 3562 09:14:50 -1443.573506 1.364133 BFGS: 3563 09:14:50 -1443.595396 1.338882 BFGS: 3564 09:14:50 -1443.616593 1.314259 BFGS: 3565 09:14:50 -1443.637157 1.290340 BFGS: 3566 09:14:50 -1443.657113 1.267168 BFGS: 3567 09:14:51 -1443.676634 1.244734 BFGS: 3568 09:14:51 -1443.694633 1.224156 BFGS: 3569 09:14:51 -1443.712878 1.204918 BFGS: 3570 09:14:51 -1443.730756 1.185766 BFGS: 3571 09:14:51 -1443.748119 1.166216 BFGS: 3572 09:14:52 -1443.764653 1.152096 BFGS: 3573 09:14:52 -1443.782022 1.134147 BFGS: 3574 09:14:52 -1443.799109 1.116245 BFGS: 3575 09:14:52 -1443.816965 1.095796 BFGS: 3576 09:14:52 -1443.834175 1.076113 BFGS: 3577 09:14:52 -1443.852396 1.052256 BFGS: 3578 09:14:52 -1443.869589 1.030752 BFGS: 3579 09:14:53 -1443.887941 1.003261 BFGS: 3580 09:14:53 -1443.905237 0.978587 BFGS: 3581 09:14:53 -1443.923324 0.948044 BFGS: 3582 09:14:53 -1443.940535 0.919758 BFGS: 3583 09:14:53 -1443.958205 0.885758 BFGS: 3584 09:14:53 -1443.974883 0.854176 BFGS: 3585 09:14:54 -1443.991830 0.816714 BFGS: 3586 09:14:54 -1444.007663 0.782346 BFGS: 3587 09:14:54 -1444.023661 0.741694 BFGS: 3588 09:14:54 -1444.037496 0.711630 BFGS: 3589 09:14:54 -1444.052098 0.668060 BFGS: 3590 09:14:54 -1444.065221 0.632696 BFGS: 3591 09:14:54 -1444.078422 0.589272 BFGS: 3592 09:14:55 -1444.090337 0.549602 BFGS: 3593 09:14:55 -1444.101818 0.504346 BFGS: 3594 09:14:55 -1444.112087 0.463164 BFGS: 3595 09:14:55 -1444.121761 0.416621 BFGS: 3596 09:14:55 -1444.130222 0.374663 BFGS: 3597 09:14:55 -1444.137848 0.330780 BFGS: 3598 09:14:55 -1444.144551 0.287408 BFGS: 3599 09:14:56 -1444.150342 0.241639 BFGS: 3600 09:14:56 -1444.155125 0.197964 BFGS: 3601 09:14:56 -1444.159003 0.149998 BFGS: 3602 09:14:56 -1444.161772 0.110719 BFGS: 3603 09:14:56 -1444.163704 0.054972 BFGS: 3604 09:14:56 -1444.164446 0.036830 BFGS: 3605 09:14:56 -1444.164505 0.042684 BFGS: 3606 09:14:57 -1444.164552 0.003478 BFGS: 3607 09:14:57 -1444.164552 0.002522 BFGS: 3608 09:14:57 -1444.164552 0.001672 BFGS: 3609 09:14:57 -1444.164552 0.000297 BFGS: 3610 09:14:57 -1444.164552 0.000201 BFGS: 3611 09:14:57 -1444.164552 0.000088 BFGS: 3612 09:14:57 -1444.164552 0.000044 BFGS: 3613 09:14:58 -1444.164552 0.000016 BFGS: 3614 09:14:58 -1444.164552 0.000010 BFGS: 3615 09:14:58 -1444.164552 0.000007 BFGS: 3616 09:14:58 -1444.164552 0.000003 BFGS: 3617 09:14:58 -1444.164552 0.000002 BFGS: 3618 09:14:58 -1444.164552 0.000001 BFGS: 3619 09:14:58 -1444.164552 0.000001 BFGS: 3620 09:14:59 -1444.164552 0.000000 BFGS: 3621 09:14:59 -1444.164552 0.000000 BFGS: 3622 09:14:59 -1444.164552 0.000000 BFGS: 3623 09:14:59 -1444.164552 0.000000 BFGS: 3624 09:14:59 -1444.164552 0.000000 BFGS: 3625 09:14:59 -1444.164552 0.000000 BFGS: 3626 09:14:59 -1444.164552 0.000000 BFGS: 3627 09:15:00 -1444.164552 0.000000 BFGS: 3628 09:15:00 -1444.164552 0.000000 BFGS: 3629 09:15:00 -1444.164552 0.000000 Minimization converged after 3629 steps. Maximum force component: 1.2697297635735225e-08 eV/Angstrom Maximum stress component: 1.1188173666311709e-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. 0.60356118] [0.5 0. 0.60356118] [0.5 0.5 0.10356118] [0. 0.5 0.10356118] [0.25 0.0524438 0.79767338] [0.75 0.9475562 0.79767338] [0.75 0.5524438 0.29767338] [0.25 0.4475562 0.29767338] [0.16610952 0.81020514 0.45567392] [0.83389048 0.18979486 0.45567392] [0.66610952 0.18979486 0.45567392] [0.33389048 0.81020514 0.45567392] [0.66610952 0.31020514 0.95567392] [0.33389048 0.68979486 0.95567392] [0.16610952 0.68979486 0.95567392] [0.83389048 0.31020514 0.95567392] [0.1216102 0.01328351 0.20376239] [0.8783898 0.98671649 0.20376239] [0.6216102 0.98671649 0.20376239] [0.3783898 0.01328351 0.20376239] [0.6216102 0.51328351 0.70376239] [0.3783898 0.48671649 0.70376239] [0.1216102 0.48671649 0.70376239] [0.8783898 0.51328351 0.70376239] [0.25 0.63488742 0.6639013 ] [0.75 0.36511258 0.6639013 ] [0.75 0.13488742 0.1639013 ] [0.25 0.86511258 0.1639013 ] [0.25 0.68737926 0.08987116] [0.75 0.31262074 0.08987116] [0.75 0.18737926 0.58987116] [0.25 0.81262074 0.58987116] [0.98542104 0.82022744 0.35006289] [0.01457896 0.17977256 0.35006289] [0.48542104 0.17977256 0.35006289] [0.51457896 0.82022744 0.35006289] [0.48542104 0.32022744 0.85006289] [0.51457896 0.67977256 0.85006289] [0.98542104 0.67977256 0.85006289] [0.01457896 0.32022744 0.85006289] [0.03510364 0.89604714 0.40695973] [0.96489636 0.10395286 0.40695973] [0.53510364 0.10395286 0.40695973] [0.46489636 0.89604714 0.40695973] [0.53510364 0.39604714 0.90695973] [0.46489636 0.60395286 0.90695973] [0.03510364 0.60395286 0.90695973] [0.96489636 0.39604714 0.90695973] [0.037964 0.54217574 0.36848716] [0.962036 0.45782426 0.36848716] [0.537964 0.45782426 0.36848716] [0.462036 0.54217574 0.36848716] [0.537964 0.04217574 0.86848716] [0.462036 0.95782426 0.86848716] [0.037964 0.95782426 0.86848716] [0.962036 0.04217574 0.86848716] [0.44238692 0.62792712 0.82712156] [0.55761308 0.37207288 0.82712156] [0.94238692 0.37207288 0.82712156] [0.05761308 0.62792712 0.82712156] [0.94238692 0.12792712 0.32712156] [0.05761308 0.87207288 0.32712156] [0.44238692 0.87207288 0.32712156] [0.55761308 0.12792712 0.32712156] [0.28808385 0.98710741 0.65185986] [0.71191615 0.01289259 0.65185986] [0.78808385 0.01289259 0.65185986] [0.21191615 0.98710741 0.65185986] [0.78808385 0.48710741 0.15185986] [0.21191615 0.51289259 0.15185986] [0.28808385 0.51289259 0.15185986] [0.71191615 0.48710741 0.15185986] [0.41359733 0.29986536 0.86645646] [0.58640267 0.70013464 0.86645646] [0.91359733 0.70013464 0.86645646] [0.08640267 0.29986536 0.86645646] [0.91359733 0.79986536 0.36645646] [0.08640267 0.20013464 0.36645646] [0.41359733 0.20013464 0.36645646] [0.58640267 0.79986536 0.36645646] [0. 0. 0.76676409] [0.5 0. 0.76676409] [0.5 0.5 0.26676409] [0. 0.5 0.26676409] [0.25 0.31311884 0.57051339] [0.75 0.68688116 0.57051339] [0.75 0.81311884 0.07051339] [0.25 0.18688116 0.07051339] [0.04856536 0.32094001 0.4648298 ] [0.95143464 0.67905999 0.4648298 ] [0.54856536 0.67905999 0.4648298 ] [0.45143464 0.32094001 0.4648298 ] [0.54856536 0.82094001 0.9648298 ] [0.45143464 0.17905999 0.9648298 ] [0.04856536 0.17905999 0.9648298 ] [0.95143464 0.82094001 0.9648298 ]] cellpar = Cell([17.23471762229276, 3.2484245530270965, 15.776454967929954]) forces = [[ 0.00000000e+00 0.00000000e+00 -1.52621756e-09] [ 0.00000000e+00 0.00000000e+00 -1.52621756e-09] [ 0.00000000e+00 0.00000000e+00 -1.52621756e-09] [ 0.00000000e+00 0.00000000e+00 -1.52621756e-09] [ 0.00000000e+00 -2.97400938e-09 -3.66226895e-11] [ 0.00000000e+00 2.97400938e-09 -3.66226895e-11] [ 3.39894874e-30 -2.97400938e-09 -3.66226895e-11] [ 0.00000000e+00 2.97400938e-09 -3.66226895e-11] [ 2.37452107e-10 -1.10980029e-09 -2.39589131e-10] [-2.37452107e-10 1.10980029e-09 -2.39589131e-10] [ 2.37452107e-10 1.10980029e-09 -2.39589131e-10] [-2.37452107e-10 -1.10980029e-09 -2.39589131e-10] [ 2.37452107e-10 -1.10980029e-09 -2.39589131e-10] [-2.37452107e-10 1.10980029e-09 -2.39589131e-10] [ 2.37452107e-10 1.10980029e-09 -2.39589131e-10] [-2.37452107e-10 -1.10980029e-09 -2.39589131e-10] [-2.00978419e-09 2.54838081e-11 -2.24408172e-10] [ 2.00978419e-09 -2.54838081e-11 -2.24408172e-10] [-2.00978419e-09 -2.54838081e-11 -2.24408172e-10] [ 2.00978419e-09 2.54838081e-11 -2.24408172e-10] [-2.00978419e-09 2.54838081e-11 -2.24408172e-10] [ 2.00978419e-09 -2.54838081e-11 -2.24408172e-10] [-2.00978419e-09 -2.54838081e-11 -2.24408172e-10] [ 2.00978419e-09 2.54838081e-11 -2.24408172e-10] [ 1.35957949e-29 -6.11572175e-09 2.88044139e-09] [-1.35957949e-29 6.11572175e-09 2.88044139e-09] [ 1.35957949e-29 -6.11572175e-09 2.88044139e-09] [-1.35957949e-29 6.11572175e-09 2.88044139e-09] [ 0.00000000e+00 -2.68617403e-09 7.06919948e-10] [ 0.00000000e+00 2.68617403e-09 7.06919948e-10] [ 0.00000000e+00 -2.68617403e-09 7.06919948e-10] [ 0.00000000e+00 2.68617403e-09 7.06919948e-10] [-1.84568092e-09 -2.78465963e-10 2.97308995e-09] [ 1.84568092e-09 2.78465963e-10 2.97308995e-09] [-1.84568092e-09 2.78465963e-10 2.97308995e-09] [ 1.84568092e-09 -2.78465963e-10 2.97308995e-09] [-1.84568092e-09 -2.78465963e-10 2.97308995e-09] [ 1.84568092e-09 2.78465963e-10 2.97308995e-09] [-1.84568092e-09 2.78465963e-10 2.97308995e-09] [ 1.84568092e-09 -2.78465963e-10 2.97308995e-09] [ 9.16070649e-10 -1.91291680e-09 -2.42409138e-09] [-9.16070649e-10 1.91291680e-09 -2.42409138e-09] [ 9.16070649e-10 1.91291680e-09 -2.42409138e-09] [-9.16070649e-10 -1.91291680e-09 -2.42409138e-09] [ 9.16070649e-10 -1.91291680e-09 -2.42409138e-09] [-9.16070649e-10 1.91291680e-09 -2.42409138e-09] [ 9.16070649e-10 1.91291680e-09 -2.42409138e-09] [-9.16070649e-10 -1.91291680e-09 -2.42409138e-09] [ 1.06228971e-09 1.26972976e-08 -2.69576236e-09] [-1.06228971e-09 -1.26972976e-08 -2.69576236e-09] [ 1.06228971e-09 -1.26972976e-08 -2.69576236e-09] [-1.06228971e-09 1.26972976e-08 -2.69576236e-09] [ 1.06228971e-09 1.26972976e-08 -2.69576236e-09] [-1.06228971e-09 -1.26972976e-08 -2.69576236e-09] [ 1.06228971e-09 -1.26972976e-08 -2.69576236e-09] [-1.06228971e-09 1.26972976e-08 -2.69576236e-09] [ 4.40707984e-09 5.30034561e-09 5.54970546e-09] [-4.40707984e-09 -5.30034561e-09 5.54970546e-09] [ 4.40707984e-09 -5.30034561e-09 5.54970546e-09] [-4.40707984e-09 5.30034561e-09 5.54970546e-09] [ 4.40707984e-09 5.30034561e-09 5.54970546e-09] [-4.40707984e-09 -5.30034561e-09 5.54970546e-09] [ 4.40707984e-09 -5.30034561e-09 5.54970546e-09] [-4.40707984e-09 5.30034561e-09 5.54970546e-09] [ 2.58180520e-09 9.78158674e-10 5.46515526e-10] [-2.58180520e-09 -9.78158674e-10 5.46515526e-10] [ 2.58180520e-09 -9.78158674e-10 5.46515526e-10] [-2.58180520e-09 9.78158674e-10 5.46515526e-10] [ 2.58180520e-09 9.78158674e-10 5.46515526e-10] [-2.58180520e-09 -9.78158674e-10 5.46515526e-10] [ 2.58180520e-09 -9.78158674e-10 5.46515526e-10] [-2.58180520e-09 9.78158674e-10 5.46515526e-10] [-4.51812994e-09 5.70092467e-09 -8.67148644e-10] [ 4.51812994e-09 -5.70092467e-09 -8.67148644e-10] [-4.51812994e-09 -5.70092467e-09 -8.67148644e-10] [ 4.51812994e-09 5.70092467e-09 -8.67148644e-10] [-4.51812994e-09 5.70092467e-09 -8.67148644e-10] [ 4.51812994e-09 -5.70092467e-09 -8.67148644e-10] [-4.51812994e-09 -5.70092467e-09 -8.67148644e-10] [ 4.51812994e-09 5.70092467e-09 -8.67148644e-10] [ 0.00000000e+00 0.00000000e+00 -1.08486881e-09] [ 0.00000000e+00 0.00000000e+00 -1.08486881e-09] [ 0.00000000e+00 0.00000000e+00 -1.08486881e-09] [ 0.00000000e+00 0.00000000e+00 -1.08486881e-09] [ 0.00000000e+00 2.87853770e-09 -2.39599480e-09] [-1.01968462e-29 -2.87853770e-09 -2.39599480e-09] [ 0.00000000e+00 2.87853770e-09 -2.39599480e-09] [-6.79789747e-30 -2.87853770e-09 -2.39599480e-09] [ 4.32282239e-11 7.74879862e-10 -1.89013388e-09] [-4.32282239e-11 -7.74879862e-10 -1.89013388e-09] [ 4.32282239e-11 -7.74879862e-10 -1.89013388e-09] [-4.32282239e-11 7.74879862e-10 -1.89013388e-09] [ 4.32282239e-11 7.74879862e-10 -1.89013388e-09] [-4.32282239e-11 -7.74879862e-10 -1.89013388e-09] [ 4.32282239e-11 -7.74879862e-10 -1.89013388e-09] [-4.32282239e-11 7.74879862e-10 -1.89013388e-09]] stress = [-1.11881737e-10 -1.03019447e-10 1.02435153e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -15.043380752682367 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0