element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: A2B4C_mP28_14_2e_4e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.8991', '0.47067625', '0.94183315', '154.3584', '0.24297983', '0.65472244', '0.73408468', '0.25702596', '0.089305958', '0.56129139', '0.12158544', '0.95112095', '0.72065888', '0.49193301', '0.20152263', '0.1551215', '0.074114535', '0.39067899', '0.70372689', '0.36433237', '0.26748931', '0.82538496', '0.25958703', '0.18674694', '0.84694729'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.75702017 0.65472244 0.50889515] [0.74297404 0.08930596 0.69573457] [0.87841456 0.95112095 0.40092656] [0.50806699 0.20152263 0.33681151] [0.92588547 0.39067899 0.37038764] [0.63566763 0.26748931 0.53894741] [0.74041297 0.18674694 0.41263974]] spacegroup = 14 cell = [[5.6061, 0, 0], [0, 6.0713, 0], [1.1269210197829, 0, 12.096420563752]] ========================================= Step Time Energy fmax BFGS: 0 10:23:35 -123.590940 30.3058 BFGS: 1 10:23:35 -132.260504 12.1018 BFGS: 2 10:23:35 -134.936867 16.9778 BFGS: 3 10:23:35 -138.307404 3.4527 BFGS: 4 10:23:35 -138.688148 1.9783 BFGS: 5 10:23:35 -138.798388 2.9009 BFGS: 6 10:23:35 -139.076319 1.7630 BFGS: 7 10:23:35 -139.293006 2.1097 BFGS: 8 10:23:35 -139.527616 2.5861 BFGS: 9 10:23:35 -139.747045 2.9074 BFGS: 10 10:23:35 -139.969819 2.9466 BFGS: 11 10:23:35 -140.197181 2.9082 BFGS: 12 10:23:35 -140.427763 2.8288 BFGS: 13 10:23:35 -140.661985 2.7291 BFGS: 14 10:23:35 -140.900014 2.6172 BFGS: 15 10:23:35 -141.142294 2.4952 BFGS: 16 10:23:35 -141.389629 2.3642 BFGS: 17 10:23:35 -141.640652 2.2282 BFGS: 18 10:23:35 -141.896002 2.1257 BFGS: 19 10:23:35 -142.155339 2.2407 BFGS: 20 10:23:35 -142.417683 2.3710 BFGS: 21 10:23:35 -142.682625 2.5144 BFGS: 22 10:23:35 -142.949443 2.6713 BFGS: 23 10:23:35 -143.217550 2.8405 BFGS: 24 10:23:36 -143.486700 3.0222 BFGS: 25 10:23:36 -143.755848 3.2170 BFGS: 26 10:23:36 -144.025461 3.4192 BFGS: 27 10:23:36 -144.295206 3.6297 BFGS: 28 10:23:36 -144.564085 3.8487 BFGS: 29 10:23:36 -144.832529 4.0732 BFGS: 30 10:23:36 -145.100582 4.3043 BFGS: 31 10:23:36 -145.368621 4.5413 BFGS: 32 10:23:36 -145.636602 4.7843 BFGS: 33 10:23:36 -145.904585 5.0336 BFGS: 34 10:23:36 -146.173011 5.2933 BFGS: 35 10:23:36 -146.442188 5.9047 BFGS: 36 10:23:36 -146.711384 6.5313 BFGS: 37 10:23:36 -146.980411 7.1859 BFGS: 38 10:23:36 -147.249359 7.8558 BFGS: 39 10:23:36 -147.518098 8.5434 BFGS: 40 10:23:36 -147.786073 9.2301 BFGS: 41 10:23:36 -148.047295 9.8928 BFGS: 42 10:23:36 -148.301956 10.5299 BFGS: 43 10:23:36 -148.553439 11.1241 BFGS: 44 10:23:36 -148.808722 11.6874 BFGS: 45 10:23:36 -149.071695 12.2025 BFGS: 46 10:23:36 -149.342710 12.6956 BFGS: 47 10:23:36 -149.620498 13.1589 BFGS: 48 10:23:36 -149.904147 13.5987 BFGS: 49 10:23:36 -150.193205 14.0125 BFGS: 50 10:23:36 -150.488449 14.4020 BFGS: 51 10:23:36 -150.789765 14.7689 BFGS: 52 10:23:36 -151.098529 15.1143 BFGS: 53 10:23:36 -151.415253 15.4390 BFGS: 54 10:23:36 -151.742400 15.7438 BFGS: 55 10:23:36 -152.079682 16.0229 BFGS: 56 10:23:36 -152.428956 16.2777 BFGS: 57 10:23:36 -152.790401 16.4993 BFGS: 58 10:23:36 -153.165046 16.6887 BFGS: 59 10:23:36 -153.553074 16.8300 BFGS: 60 10:23:36 -153.955988 17.4191 BFGS: 61 10:23:36 -154.376846 18.1298 BFGS: 62 10:23:36 -154.824325 18.7898 BFGS: 63 10:23:37 -155.305127 19.2921 BFGS: 64 10:23:37 -155.836749 19.7066 BFGS: 65 10:23:37 -156.404866 19.9402 BFGS: 66 10:23:37 -157.016055 20.1734 BFGS: 67 10:23:37 -157.643082 20.2653 BFGS: 68 10:23:37 -158.302707 20.3829 BFGS: 69 10:23:37 -158.982233 20.3048 BFGS: 70 10:23:37 -159.857489 20.1279 BFGS: 71 10:23:37 -160.922161 19.6506 BFGS: 72 10:23:37 -161.907891 19.2987 BFGS: 73 10:23:37 -162.905477 18.8908 BFGS: 74 10:23:37 -163.903187 18.4254 BFGS: 75 10:23:37 -164.908850 17.9088 BFGS: 76 10:23:37 -165.912111 17.3551 BFGS: 77 10:23:37 -166.916628 16.7126 BFGS: 78 10:23:37 -167.929607 16.0072 BFGS: 79 10:23:37 -168.946359 15.7110 BFGS: 80 10:23:37 -169.991682 15.7987 BFGS: 81 10:23:37 -171.065975 15.9615 BFGS: 82 10:23:37 -172.223070 15.7823 BFGS: 83 10:23:37 -173.406446 16.5911 BFGS: 84 10:23:37 -174.573073 17.9547 BFGS: 85 10:23:37 -175.840998 18.3602 BFGS: 86 10:23:37 -177.360880 17.8902 BFGS: 87 10:23:37 -178.819085 18.4056 BFGS: 88 10:23:37 -180.254696 19.9710 BFGS: 89 10:23:37 -181.663662 21.5569 BFGS: 90 10:23:37 -183.128404 23.0129 BFGS: 91 10:23:37 -184.348073 24.3191 BFGS: 92 10:23:37 -185.496347 25.4812 BFGS: 93 10:23:37 -186.656088 26.5903 BFGS: 94 10:23:37 -187.826722 27.6016 BFGS: 95 10:23:37 -188.976211 28.4295 BFGS: 96 10:23:37 -190.071409 29.3255 BFGS: 97 10:23:37 -191.115532 30.1113 BFGS: 98 10:23:37 -192.136110 30.8435 BFGS: 99 10:23:37 -193.152152 31.4643 BFGS: 100 10:23:37 -194.169867 32.0510 BFGS: 101 10:23:38 -195.187656 32.5923 BFGS: 102 10:23:38 -196.210294 33.1005 BFGS: 103 10:23:38 -197.236861 33.5871 BFGS: 104 10:23:38 -198.271686 34.0470 BFGS: 105 10:23:38 -199.317989 34.4822 BFGS: 106 10:23:38 -200.377720 34.8861 BFGS: 107 10:23:38 -201.457506 35.2528 BFGS: 108 10:23:38 -202.563168 35.5631 BFGS: 109 10:23:38 -203.700269 35.8020 BFGS: 110 10:23:38 -204.874121 35.9239 BFGS: 111 10:23:38 -206.085721 35.8781 BFGS: 112 10:23:38 -207.326767 35.5702 BFGS: 113 10:23:38 -208.571083 34.8987 BFGS: 114 10:23:38 -209.772032 33.8136 BFGS: 115 10:23:38 -210.894444 32.4683 BFGS: 116 10:23:38 -211.962048 31.1025 BFGS: 117 10:23:38 -213.022995 29.8016 BFGS: 118 10:23:38 -214.106823 28.5723 BFGS: 119 10:23:38 -215.229330 27.4073 BFGS: 120 10:23:38 -216.397879 26.2768 BFGS: 121 10:23:38 -217.613107 25.1508 BFGS: 122 10:23:38 -218.875003 23.9920 BFGS: 123 10:23:38 -220.183612 22.7669 BFGS: 124 10:23:38 -221.545246 21.4128 BFGS: 125 10:23:38 -222.973611 19.9039 BFGS: 126 10:23:38 -224.488031 18.2004 BFGS: 127 10:23:38 -226.115874 16.3440 BFGS: 128 10:23:38 -227.884124 14.2865 BFGS: 129 10:23:39 -229.836276 12.3126 BFGS: 130 10:23:39 -231.722598 10.3711 BFGS: 131 10:23:39 -233.143168 9.8899 BFGS: 132 10:23:39 -234.548094 8.9978 BFGS: 133 10:23:39 -235.614497 8.4476 BFGS: 134 10:23:39 -236.791391 7.2600 BFGS: 135 10:23:39 -237.872258 6.7783 BFGS: 136 10:23:39 -238.839311 5.7324 BFGS: 137 10:23:39 -239.646624 5.1656 BFGS: 138 10:23:39 -240.392682 6.2903 BFGS: 139 10:23:39 -241.125720 7.2677 BFGS: 140 10:23:39 -241.872249 8.0549 BFGS: 141 10:23:40 -242.643273 8.7026 BFGS: 142 10:23:40 -243.437695 9.2894 BFGS: 143 10:23:40 -244.257620 9.8537 BFGS: 144 10:23:40 -245.101511 10.4340 BFGS: 145 10:23:40 -245.970841 11.0570 BFGS: 146 10:23:40 -246.858226 11.6656 BFGS: 147 10:23:40 -247.753823 12.2333 BFGS: 148 10:23:40 -248.642333 12.7189 BFGS: 149 10:23:41 -249.508833 13.0851 BFGS: 150 10:23:41 -250.306744 13.1910 BFGS: 151 10:23:41 -251.018065 13.0053 BFGS: 152 10:23:41 -251.711339 12.8356 BFGS: 153 10:23:41 -252.426537 12.5724 BFGS: 154 10:23:41 -253.173250 12.5322 BFGS: 155 10:23:41 -253.987828 12.3170 BFGS: 156 10:23:41 -254.805525 12.3610 BFGS: 157 10:23:42 -255.632378 12.2960 BFGS: 158 10:23:42 -256.327452 12.3246 BFGS: 159 10:23:42 -256.954133 12.3128 BFGS: 160 10:23:42 -257.519969 12.3029 BFGS: 161 10:23:42 -258.046676 12.2676 BFGS: 162 10:23:42 -258.540530 12.2158 BFGS: 163 10:23:42 -259.011046 12.1452 BFGS: 164 10:23:43 -259.461846 12.0509 BFGS: 165 10:23:43 -259.897063 11.9354 BFGS: 166 10:23:43 -260.318585 11.8014 BFGS: 167 10:23:43 -260.728226 11.6492 BFGS: 168 10:23:43 -261.126848 11.4800 BFGS: 169 10:23:43 -261.515460 11.2965 BFGS: 170 10:23:43 -261.894727 11.0963 BFGS: 171 10:23:44 -262.266071 10.8780 BFGS: 172 10:23:44 -262.630678 10.6454 BFGS: 173 10:23:44 -262.990247 10.3981 BFGS: 174 10:23:44 -263.346347 10.1360 BFGS: 175 10:23:44 -263.700926 9.8645 BFGS: 176 10:23:44 -264.056066 9.5846 BFGS: 177 10:23:45 -264.414114 9.2923 BFGS: 178 10:23:45 -264.776994 8.9972 BFGS: 179 10:23:45 -265.122392 8.7178 BFGS: 180 10:23:45 -265.445950 8.4621 BFGS: 181 10:23:45 -265.753013 8.2248 BFGS: 182 10:23:45 -266.046477 8.0107 BFGS: 183 10:23:45 -266.329146 7.8047 BFGS: 184 10:23:45 -266.601569 7.6180 BFGS: 185 10:23:45 -266.865284 7.4279 BFGS: 186 10:23:45 -267.119205 7.2662 BFGS: 187 10:23:45 -267.364606 7.0867 BFGS: 188 10:23:46 -267.599577 6.9440 BFGS: 189 10:23:46 -267.825986 6.7826 BFGS: 190 10:23:46 -268.039928 6.6845 BFGS: 191 10:23:46 -268.246012 6.5407 BFGS: 192 10:23:46 -268.437551 6.4948 BFGS: 193 10:23:46 -268.622406 6.3681 BFGS: 194 10:23:46 -268.793282 6.3813 BFGS: 195 10:23:46 -268.958455 6.3041 BFGS: 196 10:23:47 -269.112721 6.3354 BFGS: 197 10:23:47 -269.261539 6.3120 BFGS: 198 10:23:47 -269.404160 6.3577 BFGS: 199 10:23:47 -269.542661 6.3724 BFGS: 200 10:23:47 -269.677801 6.4134 BFGS: 201 10:23:47 -269.811209 6.4377 BFGS: 202 10:23:47 -269.943786 6.4742 BFGS: 203 10:23:48 -270.076999 6.5025 BFGS: 204 10:23:48 -270.212263 6.5337 BFGS: 205 10:23:48 -270.350403 6.5548 BFGS: 206 10:23:48 -270.492099 6.5766 BFGS: 207 10:23:48 -270.639150 6.5921 BFGS: 208 10:23:48 -270.793124 6.6054 BFGS: 209 10:23:48 -270.956911 6.6136 BFGS: 210 10:23:49 -271.132390 6.6121 BFGS: 211 10:23:49 -271.327550 6.6040 BFGS: 212 10:23:49 -271.545076 6.5771 BFGS: 213 10:23:49 -271.797336 6.5205 BFGS: 214 10:23:49 -272.087599 6.4047 BFGS: 215 10:23:49 -272.466207 6.1917 BFGS: 216 10:23:49 -272.854204 5.8460 BFGS: 217 10:23:50 -273.585975 5.4975 BFGS: 218 10:23:50 -274.208538 5.1772 BFGS: 219 10:23:50 -274.825734 5.0115 BFGS: 220 10:23:50 -275.440209 7.9729 BFGS: 221 10:23:50 -275.973268 11.4367 BFGS: 222 10:23:50 -276.283630 12.9913 BFGS: 223 10:23:50 -276.556245 13.1155 BFGS: 224 10:23:50 -276.866008 13.0233 BFGS: 225 10:23:51 -277.160401 12.7815 BFGS: 226 10:23:51 -277.427297 12.4813 BFGS: 227 10:23:51 -277.671175 12.0848 BFGS: 228 10:23:51 -277.907141 11.7148 BFGS: 229 10:23:51 -278.139651 11.2740 BFGS: 230 10:23:51 -278.382900 10.8862 BFGS: 231 10:23:52 -278.634589 10.3776 BFGS: 232 10:23:52 -278.907715 9.9094 BFGS: 233 10:23:52 -279.195929 9.2601 BFGS: 234 10:23:52 -279.513459 8.6235 BFGS: 235 10:23:52 -279.840856 7.7395 BFGS: 236 10:23:52 -280.193036 6.9014 BFGS: 237 10:23:52 -280.521496 5.9005 BFGS: 238 10:23:52 -280.843664 5.2987 BFGS: 239 10:23:53 -281.134761 5.2070 BFGS: 240 10:23:53 -281.431025 4.8689 BFGS: 241 10:23:53 -281.699924 4.7610 BFGS: 242 10:23:53 -281.978759 4.3141 BFGS: 243 10:23:53 -282.227856 4.1405 BFGS: 244 10:23:53 -282.477449 3.5856 BFGS: 245 10:23:53 -282.685804 3.3204 BFGS: 246 10:23:54 -282.869372 2.8139 BFGS: 247 10:23:54 -282.982377 3.4659 BFGS: 248 10:23:54 -283.042916 3.7328 BFGS: 249 10:23:54 -283.126912 4.1804 BFGS: 250 10:23:54 -283.206632 4.3621 BFGS: 251 10:23:54 -283.285670 4.1762 BFGS: 252 10:23:54 -283.378989 3.8758 BFGS: 253 10:23:55 -283.474932 3.3687 BFGS: 254 10:23:55 -283.573258 3.0002 BFGS: 255 10:23:55 -283.669217 2.7773 BFGS: 256 10:23:55 -283.762787 2.6276 BFGS: 257 10:23:55 -283.854315 2.5714 BFGS: 258 10:23:55 -283.943290 2.5333 BFGS: 259 10:23:55 -284.031991 2.5313 BFGS: 260 10:23:56 -284.120423 2.5220 BFGS: 261 10:23:56 -284.209308 2.5330 BFGS: 262 10:23:56 -284.298874 2.5318 BFGS: 263 10:23:56 -284.389373 2.5355 BFGS: 264 10:23:56 -284.480985 2.5270 BFGS: 265 10:23:56 -284.573741 2.5157 BFGS: 266 10:23:57 -284.668053 2.4906 BFGS: 267 10:23:57 -284.760486 2.4625 BFGS: 268 10:23:57 -284.852801 2.4273 BFGS: 269 10:23:57 -284.945271 2.3914 BFGS: 270 10:23:57 -285.037899 2.3525 BFGS: 271 10:23:57 -285.130717 2.3085 BFGS: 272 10:23:57 -285.224397 2.3705 BFGS: 273 10:23:58 -285.318845 2.5189 BFGS: 274 10:23:58 -285.414039 2.6758 BFGS: 275 10:23:58 -285.510379 2.8404 BFGS: 276 10:23:58 -285.606979 3.0154 BFGS: 277 10:23:58 -285.704907 3.1992 BFGS: 278 10:23:58 -285.801505 3.3951 BFGS: 279 10:23:58 -285.901162 3.6000 BFGS: 280 10:23:59 -286.000282 3.8126 BFGS: 281 10:23:59 -286.099178 4.0325 BFGS: 282 10:23:59 -286.197651 4.2578 BFGS: 283 10:23:59 -286.295911 4.4864 BFGS: 284 10:23:59 -286.393741 4.7172 BFGS: 285 10:23:59 -286.488821 4.9501 BFGS: 286 10:23:59 -286.586373 5.1833 BFGS: 287 10:24:00 -286.683118 5.4100 BFGS: 288 10:24:00 -286.779164 5.6401 BFGS: 289 10:24:00 -286.876537 5.9383 BFGS: 290 10:24:00 -286.975984 6.3010 BFGS: 291 10:24:00 -287.077090 6.6624 BFGS: 292 10:24:00 -287.181904 7.0250 BFGS: 293 10:24:01 -287.290336 7.3873 BFGS: 294 10:24:01 -287.406301 7.7477 BFGS: 295 10:24:01 -287.524935 8.1028 BFGS: 296 10:24:01 -287.655632 8.4598 BFGS: 297 10:24:01 -287.789696 8.8081 BFGS: 298 10:24:01 -287.941632 9.1654 BFGS: 299 10:24:01 -288.097010 9.5104 BFGS: 300 10:24:01 -288.279173 9.8744 BFGS: 301 10:24:02 -288.462656 10.2206 BFGS: 302 10:24:02 -288.682638 10.5953 BFGS: 303 10:24:02 -288.903568 10.9627 BFGS: 304 10:24:02 -289.171655 11.3586 BFGS: 305 10:24:02 -289.437715 11.7613 BFGS: 306 10:24:02 -289.761013 12.1796 BFGS: 307 10:24:02 -290.083169 12.6456 BFGS: 308 10:24:02 -290.482501 13.0647 BFGS: 309 10:24:02 -290.858731 13.5284 BFGS: 310 10:24:02 -291.274134 13.8677 BFGS: 311 10:24:03 -291.642537 14.1456 BFGS: 312 10:24:03 -291.993630 14.2721 BFGS: 313 10:24:03 -292.294381 14.3104 BFGS: 314 10:24:03 -292.591709 14.2508 BFGS: 315 10:24:03 -292.875214 14.1237 BFGS: 316 10:24:03 -293.181593 13.9315 BFGS: 317 10:24:03 -293.480831 13.6790 BFGS: 318 10:24:03 -293.807635 13.3898 BFGS: 319 10:24:03 -294.125696 13.0439 BFGS: 320 10:24:03 -294.467887 12.6968 BFGS: 321 10:24:03 -294.806608 12.2922 BFGS: 322 10:24:04 -295.152486 11.9377 BFGS: 323 10:24:04 -295.508245 11.5105 BFGS: 324 10:24:04 -295.850133 11.1915 BFGS: 325 10:24:04 -296.198063 10.8035 BFGS: 326 10:24:04 -296.524702 10.5486 BFGS: 327 10:24:04 -296.854709 10.2551 BFGS: 328 10:24:04 -297.162996 10.0829 BFGS: 329 10:24:04 -297.477141 9.8873 BFGS: 330 10:24:04 -297.800035 9.7255 BFGS: 331 10:24:04 -298.107021 9.6520 BFGS: 332 10:24:04 -298.627819 9.1753 BFGS: 333 10:24:05 -299.038537 9.2652 BFGS: 334 10:24:05 -299.443495 9.3712 BFGS: 335 10:24:05 -299.848387 9.4856 BFGS: 336 10:24:05 -300.254434 9.5999 BFGS: 337 10:24:05 -300.663391 9.7131 BFGS: 338 10:24:05 -301.075591 9.8073 BFGS: 339 10:24:05 -301.493271 9.8811 BFGS: 340 10:24:05 -301.918834 9.9265 BFGS: 341 10:24:05 -302.351898 9.9407 BFGS: 342 10:24:05 -302.796792 9.9248 BFGS: 343 10:24:05 -303.251534 9.8814 BFGS: 344 10:24:06 -303.715669 9.8120 BFGS: 345 10:24:06 -304.183668 9.7241 BFGS: 346 10:24:06 -304.660391 9.6210 BFGS: 347 10:24:06 -305.138495 9.5176 BFGS: 348 10:24:06 -305.623444 9.3938 BFGS: 349 10:24:06 -306.100251 9.2911 BFGS: 350 10:24:06 -306.584646 9.1586 BFGS: 351 10:24:06 -307.056454 9.0546 BFGS: 352 10:24:06 -307.530470 8.9385 BFGS: 353 10:24:06 -307.995746 8.8369 BFGS: 354 10:24:06 -308.457158 8.7388 BFGS: 355 10:24:07 -308.911549 8.6517 BFGS: 356 10:24:07 -309.360659 8.5744 BFGS: 357 10:24:07 -309.804640 8.5079 BFGS: 358 10:24:07 -310.248483 8.4459 BFGS: 359 10:24:07 -310.701465 8.3910 BFGS: 360 10:24:07 -311.168514 8.3460 BFGS: 361 10:24:07 -311.649408 8.3028 BFGS: 362 10:24:07 -312.148920 8.2695 BFGS: 363 10:24:07 -312.672365 8.2335 BFGS: 364 10:24:07 -313.221013 8.2165 BFGS: 365 10:24:08 -313.809026 8.1734 BFGS: 366 10:24:08 -314.399939 8.2551 BFGS: 367 10:24:08 -315.054781 8.2285 BFGS: 368 10:24:08 -315.760230 8.1948 BFGS: 369 10:24:08 -316.528494 8.1644 BFGS: 370 10:24:08 -317.375111 8.1297 BFGS: 371 10:24:08 -318.311258 8.0911 BFGS: 372 10:24:08 -319.356813 8.0333 BFGS: 373 10:24:08 -320.528459 7.9523 BFGS: 374 10:24:08 -321.843841 7.8138 BFGS: 375 10:24:08 -323.311879 7.5838 BFGS: 376 10:24:09 -324.935907 7.2540 BFGS: 377 10:24:09 -326.697748 7.2659 BFGS: 378 10:24:09 -328.297574 7.0323 BFGS: 379 10:24:09 -330.001745 7.3005 BFGS: 380 10:24:09 -331.697924 7.6581 BFGS: 381 10:24:09 -333.329478 8.0529 BFGS: 382 10:24:09 -334.869540 8.4740 BFGS: 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6.1465 BFGS: 1102 10:25:03 -469.623685 6.2016 BFGS: 1103 10:25:03 -469.669528 6.2396 BFGS: 1104 10:25:03 -469.714581 6.2642 BFGS: 1105 10:25:03 -469.759224 6.2882 BFGS: 1106 10:25:03 -469.803401 6.2883 BFGS: 1107 10:25:03 -469.847348 6.2992 BFGS: 1108 10:25:03 -469.891026 6.2809 BFGS: 1109 10:25:03 -469.934598 6.2826 BFGS: 1110 10:25:03 -469.977975 6.2442 BFGS: 1111 10:25:03 -470.021386 6.2374 BFGS: 1112 10:25:03 -470.064611 6.1793 BFGS: 1113 10:25:04 -470.107789 6.1571 BFGS: 1114 10:25:04 -470.150845 6.0835 BFGS: 1115 10:25:04 -470.193876 6.0484 BFGS: 1116 10:25:04 -470.236823 5.9575 BFGS: 1117 10:25:04 -470.279705 5.9104 BFGS: 1118 10:25:04 -470.322492 5.8008 BFGS: 1119 10:25:04 -470.365192 5.7428 BFGS: 1120 10:25:04 -470.407805 5.6125 BFGS: 1121 10:25:04 -470.450272 5.5382 BFGS: 1122 10:25:04 -470.492622 5.3943 BFGS: 1123 10:25:04 -470.534888 5.3020 BFGS: 1124 10:25:04 -470.576960 5.1398 BFGS: 1125 10:25:04 -470.618892 5.0278 BFGS: 1126 10:25:04 -470.660640 4.8490 BFGS: 1127 10:25:04 -470.702247 4.7144 BFGS: 1128 10:25:05 -470.743604 4.5165 BFGS: 1129 10:25:05 -470.784826 4.3564 BFGS: 1130 10:25:05 -470.825803 4.1371 BFGS: 1131 10:25:05 -470.866566 3.9476 BFGS: 1132 10:25:05 -470.907126 3.7038 BFGS: 1133 10:25:05 -470.947531 3.4820 BFGS: 1134 10:25:05 -470.987741 3.2063 BFGS: 1135 10:25:05 -471.027745 3.0000 BFGS: 1136 10:25:05 -471.067640 2.8644 BFGS: 1137 10:25:05 -471.107512 2.7011 BFGS: 1138 10:25:05 -471.147463 2.5362 BFGS: 1139 10:25:05 -471.187651 2.3354 BFGS: 1140 10:25:05 -471.228390 2.1290 BFGS: 1141 10:25:05 -471.270157 1.9990 BFGS: 1142 10:25:06 -471.310625 1.9177 BFGS: 1143 10:25:06 -471.347202 1.8844 BFGS: 1144 10:25:06 -471.381843 1.8392 BFGS: 1145 10:25:06 -471.416496 2.0247 BFGS: 1146 10:25:06 -471.452988 2.4680 BFGS: 1147 10:25:06 -471.492665 2.9021 BFGS: 1148 10:25:06 -471.529411 3.3822 BFGS: 1149 10:25:06 -471.559812 3.5531 BFGS: 1150 10:25:06 -471.587294 3.7834 BFGS: 1151 10:25:06 -471.612880 3.8064 BFGS: 1152 10:25:06 -471.637378 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1.9275 BFGS: 1204 10:25:10 -472.506335 1.6891 BFGS: 1205 10:25:10 -472.528406 1.4609 BFGS: 1206 10:25:10 -472.548407 1.2856 BFGS: 1207 10:25:10 -472.565219 1.1552 BFGS: 1208 10:25:10 -472.579413 1.0679 BFGS: 1209 10:25:10 -472.591907 1.0048 BFGS: 1210 10:25:10 -472.603337 0.9610 BFGS: 1211 10:25:10 -472.614069 0.9277 BFGS: 1212 10:25:10 -472.624391 0.9034 BFGS: 1213 10:25:11 -472.634494 0.8848 BFGS: 1214 10:25:11 -472.644505 0.8716 BFGS: 1215 10:25:11 -472.654429 0.8623 BFGS: 1216 10:25:11 -472.664317 0.8553 BFGS: 1217 10:25:11 -472.674249 0.8511 BFGS: 1218 10:25:11 -472.684222 0.8485 BFGS: 1219 10:25:11 -472.694133 0.8492 BFGS: 1220 10:25:11 -472.704110 0.8510 BFGS: 1221 10:25:11 -472.714142 0.8554 BFGS: 1222 10:25:11 -472.724209 0.8612 BFGS: 1223 10:25:11 -472.734271 0.8693 BFGS: 1224 10:25:11 -472.744374 0.8776 BFGS: 1225 10:25:11 -472.754426 0.8887 BFGS: 1226 10:25:12 -472.764517 0.8990 BFGS: 1227 10:25:12 -472.774574 0.9130 BFGS: 1228 10:25:12 -472.784521 0.9238 BFGS: 1229 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1.7011 BFGS: 1255 10:25:14 -473.000156 1.7574 BFGS: 1256 10:25:14 -473.003672 1.8155 BFGS: 1257 10:25:14 -473.006787 1.8809 BFGS: 1258 10:25:14 -473.009677 1.9530 BFGS: 1259 10:25:14 -473.012955 2.0415 BFGS: 1260 10:25:14 -473.017390 2.1125 BFGS: 1261 10:25:14 -473.028786 2.2016 BFGS: 1262 10:25:14 -473.038042 2.2084 BFGS: 1263 10:25:14 -473.046240 2.1830 BFGS: 1264 10:25:14 -473.054396 2.1439 BFGS: 1265 10:25:15 -473.062670 2.0944 BFGS: 1266 10:25:15 -473.071152 2.0409 BFGS: 1267 10:25:15 -473.080115 1.9815 BFGS: 1268 10:25:15 -473.089545 1.9194 BFGS: 1269 10:25:15 -473.099239 1.8526 BFGS: 1270 10:25:15 -473.109485 1.7843 BFGS: 1271 10:25:15 -473.120090 1.7141 BFGS: 1272 10:25:15 -473.131233 1.6409 BFGS: 1273 10:25:15 -473.142831 1.5666 BFGS: 1274 10:25:15 -473.154898 1.4890 BFGS: 1275 10:25:15 -473.167391 1.4106 BFGS: 1276 10:25:15 -473.180256 1.3301 BFGS: 1277 10:25:15 -473.193483 1.2484 BFGS: 1278 10:25:16 -473.206929 1.1651 BFGS: 1279 10:25:16 -473.220542 1.0827 BFGS: 1280 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10:25:19 -473.405387 0.2319 BFGS: 1332 10:25:20 -473.406404 0.2244 BFGS: 1333 10:25:20 -473.407329 0.2277 BFGS: 1334 10:25:20 -473.408175 0.2306 BFGS: 1335 10:25:20 -473.408953 0.2330 BFGS: 1336 10:25:20 -473.409674 0.2346 BFGS: 1337 10:25:20 -473.410349 0.2356 BFGS: 1338 10:25:20 -473.410984 0.2357 BFGS: 1339 10:25:20 -473.411588 0.2351 BFGS: 1340 10:25:20 -473.412165 0.2337 BFGS: 1341 10:25:20 -473.412719 0.2317 BFGS: 1342 10:25:20 -473.413255 0.2289 BFGS: 1343 10:25:20 -473.413773 0.2254 BFGS: 1344 10:25:20 -473.414276 0.2213 BFGS: 1345 10:25:21 -473.414763 0.2164 BFGS: 1346 10:25:21 -473.415235 0.2109 BFGS: 1347 10:25:21 -473.415690 0.2046 BFGS: 1348 10:25:21 -473.416127 0.1975 BFGS: 1349 10:25:21 -473.416544 0.1896 BFGS: 1350 10:25:21 -473.416938 0.1807 BFGS: 1351 10:25:21 -473.417306 0.1707 BFGS: 1352 10:25:21 -473.417644 0.1594 BFGS: 1353 10:25:21 -473.417947 0.1465 BFGS: 1354 10:25:21 -473.418208 0.1319 BFGS: 1355 10:25:21 -473.418423 0.1149 BFGS: 1356 10:25:21 -473.418583 0.0952 BFGS: 1357 10:25:22 -473.418678 0.0731 BFGS: 1358 10:25:22 -473.418711 0.0715 BFGS: 1359 10:25:22 -473.418767 0.0846 BFGS: 1360 10:25:22 -473.418780 0.0830 BFGS: 1361 10:25:22 -473.418791 0.0873 BFGS: 1362 10:25:22 -473.418798 0.0804 BFGS: 1363 10:25:22 -473.418804 0.0807 BFGS: 1364 10:25:22 -473.418810 0.0771 BFGS: 1365 10:25:22 -473.418819 0.0750 BFGS: 1366 10:25:22 -473.418833 0.0712 BFGS: 1367 10:25:22 -473.418859 0.0651 BFGS: 1368 10:25:22 -473.418911 0.0828 BFGS: 1369 10:25:22 -473.419004 0.1080 BFGS: 1370 10:25:22 -473.419172 0.1351 BFGS: 1371 10:25:22 -473.419429 0.1484 BFGS: 1372 10:25:22 -473.419766 0.1479 BFGS: 1373 10:25:22 -473.420170 0.1556 BFGS: 1374 10:25:22 -473.420596 0.1233 BFGS: 1375 10:25:22 -473.420817 0.0539 BFGS: 1376 10:25:22 -473.420915 0.0178 BFGS: 1377 10:25:22 -473.420938 0.0103 BFGS: 1378 10:25:22 -473.420948 0.0083 BFGS: 1379 10:25:22 -473.420952 0.0051 BFGS: 1380 10:25:23 -473.420954 0.0036 BFGS: 1381 10:25:23 -473.420954 0.0016 BFGS: 1382 10:25:23 -473.420955 0.0020 BFGS: 1383 10:25:23 -473.420955 0.0010 BFGS: 1384 10:25:23 -473.420955 0.0006 BFGS: 1385 10:25:23 -473.420955 0.0002 BFGS: 1386 10:25:23 -473.420955 0.0002 BFGS: 1387 10:25:23 -473.420955 0.0001 BFGS: 1388 10:25:23 -473.420955 0.0000 BFGS: 1389 10:25:23 -473.420955 0.0000 BFGS: 1390 10:25:23 -473.420955 0.0000 BFGS: 1391 10:25:23 -473.420955 0.0000 BFGS: 1392 10:25:23 -473.420955 0.0000 BFGS: 1393 10:25:23 -473.420955 0.0000 BFGS: 1394 10:25:23 -473.420955 0.0000 BFGS: 1395 10:25:23 -473.420955 0.0000 BFGS: 1396 10:25:23 -473.420955 0.0000 BFGS: 1397 10:25:23 -473.420955 0.0000 BFGS: 1398 10:25:23 -473.420955 0.0000 BFGS: 1399 10:25:23 -473.420955 0.0000 BFGS: 1400 10:25:23 -473.420955 0.0000 BFGS: 1401 10:25:23 -473.420955 0.0000 Minimization converged after 1401 steps. Maximum force component: 1.315109727465392e-08 eV/Angstrom Maximum stress component: 1.480506508953532e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[6.01269903e-01 2.50000000e-01 1.93297001e-01] [3.98730097e-01 7.50000000e-01 3.06702999e-01] [3.98730097e-01 7.50000000e-01 8.06702999e-01] [6.01269903e-01 2.50000000e-01 6.93297001e-01] [7.70625058e-01 7.50000000e-01 5.57643136e-01] [2.29374942e-01 2.50000000e-01 9.42356864e-01] [2.29374942e-01 2.50000000e-01 4.42356864e-01] [7.70625058e-01 7.50000000e-01 5.76431357e-02] [8.99059726e-01 9.99578612e-01 4.14420968e-01] [1.00940274e-01 4.99578612e-01 8.55790317e-02] [1.00940274e-01 4.21387920e-04 5.85579032e-01] [8.99059726e-01 5.00421388e-01 9.14420968e-01] [8.99059726e-01 5.00421388e-01 4.14420968e-01] [1.00940274e-01 4.21387913e-04 8.55790317e-02] [1.00940274e-01 4.99578612e-01 5.85579032e-01] [8.99059726e-01 9.99578612e-01 9.14420968e-01] [5.16639163e-03 2.50000000e-01 4.62454207e-01] [9.94833608e-01 7.50000000e-01 3.75457932e-02] [9.94833608e-01 7.50000000e-01 5.37545793e-01] [5.16639163e-03 2.50000000e-01 9.62454207e-01] [9.13424680e-01 2.50000000e-01 7.92124250e-01] [8.65753204e-02 7.50000000e-01 7.07875750e-01] [8.65753204e-02 7.50000000e-01 2.07875750e-01] [9.13424680e-01 2.50000000e-01 2.92124250e-01] [9.81606307e-01 2.50000000e-01 6.44832547e-01] [1.83936930e-02 7.50000000e-01 8.55167453e-01] [1.83936930e-02 7.50000000e-01 3.55167453e-01] [9.81606307e-01 2.50000000e-01 1.44832547e-01]] cellpar = Cell([[11.456179429619409, 1.5707426403546147e-17, -2.2547861451863986], [4.839571216909739e-17, 2.7757481030311633, 6.230277599049824e-19], [-2.5355671357522027, 1.4524601435569985e-17, 7.945852550917031]]) forces = [[-7.24629641e-10 -3.90250938e-10 1.51112011e-09] [ 7.24629641e-10 -3.90250938e-10 -1.51112011e-09] [ 7.24629641e-10 3.90250938e-10 -1.51112011e-09] [-7.24629641e-10 3.90250938e-10 1.51112011e-09] [-1.90750639e-09 7.24510739e-10 -1.18348993e-09] [ 1.90750639e-09 7.24510739e-10 1.18348993e-09] [ 1.90750639e-09 -7.24510739e-10 1.18348993e-09] [-1.90750639e-09 -7.24510739e-10 -1.18348993e-09] [ 2.92182351e-09 1.58624389e-09 4.92324856e-09] [-2.92182351e-09 1.58624389e-09 -4.92324856e-09] [-2.92182351e-09 -1.58624389e-09 -4.92324856e-09] [ 2.92182351e-09 -1.58624389e-09 4.92324856e-09] [-8.66572820e-10 -1.08787583e-10 3.35405645e-10] [ 8.66572820e-10 -1.08787583e-10 -3.35405645e-10] [ 8.66572820e-10 1.08787583e-10 -3.35405645e-10] [-8.66572820e-10 1.08787583e-10 3.35405645e-10] [ 2.17716326e-09 -3.08065259e-09 1.02663455e-08] [-2.17716326e-09 -3.08065259e-09 -1.02663455e-08] [-2.17716326e-09 3.08065259e-09 -1.02663455e-08] [ 2.17716326e-09 3.08065259e-09 1.02663455e-08] [-2.23798074e-09 3.73713332e-09 -1.31510973e-08] [ 2.23798074e-09 3.73713332e-09 1.31510973e-08] [ 2.23798074e-09 -3.73713332e-09 1.31510973e-08] [-2.23798074e-09 -3.73713332e-09 -1.31510973e-08] [-5.77340335e-10 -3.37831068e-09 1.13511246e-09] [ 5.77340335e-10 -3.37831068e-09 -1.13511246e-09] [ 5.77340335e-10 3.37831068e-09 -1.13511246e-09] [-5.77340335e-10 3.37831068e-09 1.13511246e-09]] stress = [-7.00464616e-11 -1.48050651e-10 -1.02537079e-10 1.32697768e-27 -1.04867841e-10 5.81558903e-28] energy per atom = -16.9078912375077 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B4C_mP28_14_2e_4e_e, while relaxed is A2B4C_mP14_11_2e_2ef_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.