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 22:09:05 -447.071879 38.7705 BFGS: 1 22:09:05 -487.427651 14.9679 BFGS: 2 22:09:05 -503.189475 21.6822 BFGS: 3 22:09:06 -512.896690 12.6738 BFGS: 4 22:09:06 -521.374758 10.3577 BFGS: 5 22:09:06 -525.359236 6.2051 BFGS: 6 22:09:06 -528.302830 2.7708 BFGS: 7 22:09:07 -529.694403 3.7944 BFGS: 8 22:09:08 -531.587979 3.3113 BFGS: 9 22:09:09 -533.206520 3.0278 BFGS: 10 22:09:09 -534.715634 3.4344 BFGS: 11 22:09:09 -536.246826 3.7626 BFGS: 12 22:09:10 -537.818054 4.0780 BFGS: 13 22:09:10 -539.421079 4.3903 BFGS: 14 22:09:11 -541.048310 4.7174 BFGS: 15 22:09:11 -542.691994 5.0455 BFGS: 16 22:09:12 -544.344819 5.3643 BFGS: 17 22:09:13 -545.991728 5.6674 BFGS: 18 22:09:14 -547.621302 5.9511 BFGS: 19 22:09:16 -549.215896 6.1899 BFGS: 20 22:09:16 -550.778333 6.3929 BFGS: 21 22:09:17 -552.314203 6.5414 BFGS: 22 22:09:18 -553.854946 6.7040 BFGS: 23 22:09:20 -555.422444 7.0165 BFGS: 24 22:09:22 -557.035846 7.3977 BFGS: 25 22:09:23 -558.677148 7.8258 BFGS: 26 22:09:24 -560.308560 8.3769 BFGS: 27 22:09:26 -561.937000 9.1309 BFGS: 28 22:09:27 -563.534430 9.9687 BFGS: 29 22:09:28 -565.131059 11.0810 BFGS: 30 22:09:29 -566.674335 12.1865 BFGS: 31 22:09:31 -568.260652 13.6501 BFGS: 32 22:09:33 -569.811314 15.1514 BFGS: 33 22:09:34 -571.400035 16.9677 BFGS: 34 22:09:36 -572.860128 19.4567 BFGS: 35 22:09:38 -576.257157 18.1816 BFGS: 36 22:09:39 -579.140729 12.0553 BFGS: 37 22:09:40 -584.087958 13.3081 BFGS: 38 22:09:41 -589.921562 15.0395 BFGS: 39 22:09:42 -596.634346 16.5419 BFGS: 40 22:09:44 -604.190929 17.5246 BFGS: 41 22:09:45 -612.454963 17.7073 BFGS: 42 22:09:47 -621.972361 16.4274 BFGS: 43 22:09:48 -631.262083 14.6632 BFGS: 44 22:09:51 -640.047325 11.9266 BFGS: 45 22:09:53 -648.279935 16.7069 BFGS: 46 22:09:55 -656.026908 24.0818 BFGS: 47 22:09:56 -662.206379 26.9511 BFGS: 48 22:09:58 -667.279337 26.9626 BFGS: 49 22:10:00 -671.892003 25.9334 BFGS: 50 22:10:01 -676.057840 24.2478 BFGS: 51 22:10:04 -679.487202 22.3724 BFGS: 52 22:10:05 -682.183689 20.6549 BFGS: 53 22:10:06 -684.460318 19.0834 BFGS: 54 22:10:08 -686.594308 17.7229 BFGS: 55 22:10:09 -688.664653 16.7284 BFGS: 56 22:10:11 -690.775297 15.7871 BFGS: 57 22:10:13 -692.849667 15.1139 BFGS: 58 22:10:15 -694.922327 14.5183 BFGS: 59 22:10:16 -697.002504 13.9519 BFGS: 60 22:10:17 -699.094864 13.4425 BFGS: 61 22:10:18 -701.200115 13.0165 BFGS: 62 22:10:20 -703.328611 12.6894 BFGS: 63 22:10:21 -705.501366 12.4704 BFGS: 64 22:10:23 -707.752265 12.3615 BFGS: 65 22:10:25 -710.123969 12.3719 BFGS: 66 22:10:28 -712.698884 12.4976 BFGS: 67 22:10:30 -715.617339 12.7486 BFGS: 68 22:10:32 -719.086723 13.1563 BFGS: 69 22:10:34 -723.318498 13.7945 BFGS: 70 22:10:36 -728.520856 14.7448 BFGS: 71 22:10:37 -734.657024 16.0133 BFGS: 72 22:10:40 -741.348669 17.4401 BFGS: 73 22:10:42 -748.627077 19.3427 BFGS: 74 22:10:44 -756.420353 20.6988 BFGS: 75 22:10:45 -764.425065 20.9703 BFGS: 76 22:10:48 -771.924679 20.9719 BFGS: 77 22:10:49 -778.790094 20.4692 BFGS: 78 22:10:51 -783.715284 20.1274 BFGS: 79 22:10:53 -788.010918 20.2150 BFGS: 80 22:10:55 -792.263648 20.3782 BFGS: 81 22:10:58 -796.999197 20.7393 BFGS: 82 22:11:00 -802.954866 19.2982 BFGS: 83 22:11:02 -808.844285 18.9888 BFGS: 84 22:11:05 -812.864867 19.4706 BFGS: 85 22:11:08 -822.010511 16.6786 BFGS: 86 22:11:10 -831.169369 15.6692 BFGS: 87 22:11:12 -843.084392 15.7619 BFGS: 88 22:11:13 -854.383312 15.6316 BFGS: 89 22:11:14 -863.951499 15.3924 BFGS: 90 22:11:16 -870.983292 15.6100 BFGS: 91 22:11:17 -876.193493 15.0698 BFGS: 92 22:11:19 -881.015694 14.4901 BFGS: 93 22:11:21 -885.411943 13.9678 BFGS: 94 22:11:22 -889.219040 13.3120 BFGS: 95 22:11:23 -892.542850 12.6387 BFGS: 96 22:11:25 -895.485705 12.0883 BFGS: 97 22:11:26 -898.249665 11.5542 BFGS: 98 22:11:27 -900.840146 11.1492 BFGS: 99 22:11:29 -903.366198 10.7814 BFGS: 100 22:11:30 -905.866568 10.4607 BFGS: 101 22:11:32 -908.368353 10.1630 BFGS: 102 22:11:33 -910.869896 10.0323 BFGS: 103 22:11:35 -913.362059 10.5874 BFGS: 104 22:11:36 -915.839564 11.0047 BFGS: 105 22:11:38 -918.299866 11.3028 BFGS: 106 22:11:39 -920.752784 11.5475 BFGS: 107 22:11:40 -923.223332 11.8384 BFGS: 108 22:11:41 -925.724269 12.2141 BFGS: 109 22:11:42 -928.226932 12.6468 BFGS: 110 22:11:44 -930.728935 13.1656 BFGS: 111 22:11:47 -933.227313 13.8134 BFGS: 112 22:11:48 -935.709446 14.6178 BFGS: 113 22:11:50 -938.159179 15.5811 BFGS: 114 22:11:52 -940.556298 16.6616 BFGS: 115 22:11:53 -942.870462 17.7663 BFGS: 116 22:11:54 -945.075380 18.7649 BFGS: 117 22:11:56 -947.137153 19.5197 BFGS: 118 22:11:57 -949.061279 19.9628 BFGS: 119 22:11:58 -950.832951 20.0853 BFGS: 120 22:11:59 -952.540411 19.9963 BFGS: 121 22:12:02 -954.119859 19.7606 BFGS: 122 22:12:02 -955.751532 19.4509 BFGS: 123 22:12:04 -957.321478 19.1413 BFGS: 124 22:12:05 -958.927094 18.7649 BFGS: 125 22:12:06 -960.551319 18.4035 BFGS: 126 22:12:07 -962.183821 17.9810 BFGS: 127 22:12:09 -963.820414 17.6103 BFGS: 128 22:12:11 -965.455925 17.9013 BFGS: 129 22:12:13 -967.084410 18.2043 BFGS: 130 22:12:15 -968.706699 18.5024 BFGS: 131 22:12:16 -970.319679 18.8127 BFGS: 132 22:12:19 -971.938180 19.1154 BFGS: 133 22:12:21 -973.549840 19.4406 BFGS: 134 22:12:22 -975.182280 19.7474 BFGS: 135 22:12:23 -976.785416 20.1441 BFGS: 136 22:12:24 -978.414672 20.6617 BFGS: 137 22:12:25 -979.990895 21.1990 BFGS: 138 22:12:26 -981.560366 21.7200 BFGS: 139 22:12:27 -983.067257 22.2271 BFGS: 140 22:12:29 -984.525294 22.7451 BFGS: 141 22:12:30 -985.910189 23.1908 BFGS: 142 22:12:32 -987.218440 23.7284 BFGS: 143 22:12:33 -988.454352 23.9758 BFGS: 144 22:12:34 -989.590228 24.6031 BFGS: 145 22:12:36 -990.678616 24.7267 BFGS: 146 22:12:38 -991.691425 24.9895 BFGS: 147 22:12:39 -992.668226 25.1234 BFGS: 148 22:12:41 -993.615437 25.2185 BFGS: 149 22:12:43 -994.550315 25.2944 BFGS: 150 22:12:45 -995.482019 25.3579 BFGS: 151 22:12:47 -996.423040 25.4043 BFGS: 152 22:12:48 -997.376804 25.4716 BFGS: 153 22:12:50 -998.349763 25.5030 BFGS: 154 22:12:51 -999.339324 25.5635 BFGS: 155 22:12:52 -1000.345578 25.5846 BFGS: 156 22:12:54 -1001.362988 25.6264 BFGS: 157 22:12:54 -1002.388077 25.6300 BFGS: 158 22:12:56 -1003.415692 25.6542 BFGS: 159 22:12:58 -1004.442130 25.6445 BFGS: 160 22:13:01 -1005.465355 25.6588 BFGS: 161 22:13:03 -1006.481155 25.6400 BFGS: 162 22:13:05 -1007.491773 25.6535 BFGS: 163 22:13:08 -1008.491365 25.6322 BFGS: 164 22:13:09 -1009.487593 25.6537 BFGS: 165 22:13:11 -1010.473459 25.6314 BFGS: 166 22:13:13 -1011.459396 25.6674 BFGS: 167 22:13:15 -1012.442926 25.6333 BFGS: 168 22:13:17 -1013.429779 25.7119 BFGS: 169 22:13:19 -1014.430006 25.6125 BFGS: 170 22:13:20 -1015.430403 25.7825 BFGS: 171 22:13:22 -1016.468514 25.5810 BFGS: 172 22:13:23 -1017.502724 25.7707 BFGS: 173 22:13:23 -1018.549935 25.5979 BFGS: 174 22:13:25 -1019.550899 25.6683 BFGS: 175 22:13:26 -1020.548894 25.5775 BFGS: 176 22:13:27 -1021.517413 25.5094 BFGS: 177 22:13:28 -1022.485990 25.4936 BFGS: 178 22:13:30 -1023.439247 25.3150 BFGS: 179 22:13:31 -1024.389418 25.3415 BFGS: 180 22:13:33 -1025.332116 25.0751 BFGS: 181 22:13:35 -1026.268223 25.1261 BFGS: 182 22:13:37 -1027.196984 24.7846 BFGS: 183 22:13:39 -1028.116358 24.8589 BFGS: 184 22:13:41 -1029.024883 24.4885 BFGS: 185 22:13:42 -1029.921272 24.5247 BFGS: 186 22:13:44 -1030.803230 24.2089 BFGS: 187 22:13:46 -1031.673479 24.1609 BFGS: 188 22:13:47 -1032.526218 23.9192 BFGS: 189 22:13:49 -1033.366761 23.8125 BFGS: 190 22:13:51 -1034.188832 23.6234 BFGS: 191 22:13:54 -1034.998608 23.4889 BFGS: 192 22:13:55 -1035.790092 23.3340 BFGS: 193 22:13:58 -1036.569859 23.1909 BFGS: 194 22:14:00 -1037.332196 23.0590 BFGS: 195 22:14:01 -1038.084297 22.9181 BFGS: 196 22:14:02 -1038.820465 22.8014 BFGS: 197 22:14:04 -1039.547318 22.6680 BFGS: 198 22:14:06 -1040.260420 22.5605 BFGS: 199 22:14:07 -1040.964873 22.4375 BFGS: 200 22:14:09 -1041.657194 22.3361 BFGS: 201 22:14:11 -1042.341570 22.2236 BFGS: 202 22:14:12 -1043.015547 22.1276 BFGS: 203 22:14:14 -1043.681994 22.0250 BFGS: 204 22:14:15 -1044.339522 21.9339 BFGS: 205 22:14:18 -1044.989893 21.8402 BFGS: 206 22:14:19 -1045.632576 21.7543 BFGS: 207 22:14:21 -1046.268924 21.6686 BFGS: 208 22:14:23 -1046.898547 21.5884 BFGS: 209 22:14:24 -1047.522336 21.5097 BFGS: 210 22:14:27 -1048.140195 21.4358 BFGS: 211 22:14:28 -1048.752802 21.3642 BFGS: 212 22:14:31 -1049.360090 21.2971 BFGS: 213 22:14:32 -1049.962608 21.2313 BFGS: 214 22:14:32 -1050.560487 21.1702 BFGS: 215 22:14:33 -1051.154002 21.1111 BFGS: 216 22:14:34 -1051.743375 21.0557 BFGS: 217 22:14:35 -1052.328780 21.0031 BFGS: 218 22:14:37 -1052.910500 20.9534 BFGS: 219 22:14:39 -1053.488539 20.9070 BFGS: 220 22:14:42 -1054.063212 20.8626 BFGS: 221 22:14:45 -1054.634658 20.8213 BFGS: 222 22:14:48 -1055.203025 20.7821 BFGS: 223 22:14:50 -1055.768394 20.7460 BFGS: 224 22:14:52 -1056.331044 20.7124 BFGS: 225 22:14:54 -1056.890843 20.6811 BFGS: 226 22:14:57 -1057.448175 20.6519 BFGS: 227 22:14:59 -1058.003010 20.6254 BFGS: 228 22:15:00 -1058.554792 20.6064 BFGS: 229 22:15:01 -1059.104207 20.5840 BFGS: 230 22:15:04 -1059.651475 20.5651 BFGS: 231 22:15:05 -1060.196405 20.5466 BFGS: 232 22:15:07 -1060.739335 20.5305 BFGS: 233 22:15:09 -1061.280062 20.5155 BFGS: 234 22:15:11 -1061.818887 20.5023 BFGS: 235 22:15:13 -1062.355638 20.4906 BFGS: 236 22:15:14 -1062.890558 20.4800 BFGS: 237 22:15:15 -1063.423397 20.4714 BFGS: 238 22:15:16 -1063.954390 20.4632 BFGS: 239 22:15:18 -1064.483370 20.4570 BFGS: 240 22:15:19 -1065.010587 20.4510 BFGS: 241 22:15:21 -1065.535822 20.4469 BFGS: 242 22:15:22 -1066.059331 20.4428 BFGS: 243 22:15:24 -1066.580893 20.4405 BFGS: 244 22:15:26 -1067.100607 20.4382 BFGS: 245 22:15:28 -1067.618468 20.4375 BFGS: 246 22:15:31 -1068.134533 20.4365 BFGS: 247 22:15:33 -1068.648769 20.4365 BFGS: 248 22:15:34 -1069.161336 20.4359 BFGS: 249 22:15:35 -1069.672267 20.4366 BFGS: 250 22:15:37 -1070.181602 20.4359 BFGS: 251 22:15:39 -1070.689439 20.4366 BFGS: 252 22:15:41 -1071.195838 20.4362 BFGS: 253 22:15:42 -1071.700195 20.4389 BFGS: 254 22:15:44 -1072.203837 20.4383 BFGS: 255 22:15:47 -1072.706932 20.4377 BFGS: 256 22:15:48 -1073.209428 20.4374 BFGS: 257 22:15:51 -1073.711941 20.4336 BFGS: 258 22:15:52 -1074.214971 20.4305 BFGS: 259 22:15:54 -1074.718768 20.4244 BFGS: 260 22:15:55 -1075.222813 20.4217 BFGS: 261 22:15:57 -1075.728227 20.4121 BFGS: 262 22:15:58 -1076.235518 20.4059 BFGS: 263 22:15:59 -1076.744099 20.3969 BFGS: 264 22:16:00 -1077.255243 20.3871 BFGS: 265 22:16:02 -1077.769063 20.3757 BFGS: 266 22:16:03 -1078.285578 20.3637 BFGS: 267 22:16:03 -1078.805352 20.3506 BFGS: 268 22:16:04 -1079.328441 20.3424 BFGS: 269 22:16:04 -1079.853739 20.3296 BFGS: 270 22:16:04 -1080.382783 20.3155 BFGS: 271 22:16:06 -1080.915523 20.3007 BFGS: 272 22:16:07 -1081.451860 20.2877 BFGS: 273 22:16:08 -1081.991973 20.2727 BFGS: 274 22:16:11 -1082.535814 20.2595 BFGS: 275 22:16:11 -1083.083367 20.2464 BFGS: 276 22:16:13 -1083.634278 20.2337 BFGS: 277 22:16:15 -1084.188673 20.2219 BFGS: 278 22:16:17 -1084.746613 20.2096 BFGS: 279 22:16:18 -1085.307881 20.2028 BFGS: 280 22:16:20 -1085.871684 20.1934 BFGS: 281 22:16:22 -1086.438465 20.1851 BFGS: 282 22:16:25 -1087.007828 20.1768 BFGS: 283 22:16:26 -1087.580167 20.1705 BFGS: 284 22:16:28 -1088.155258 20.1633 BFGS: 285 22:16:29 -1088.733048 20.1585 BFGS: 286 22:16:31 -1089.313441 20.1531 BFGS: 287 22:16:33 -1089.895337 20.1529 BFGS: 288 22:16:36 -1090.479748 20.1479 BFGS: 289 22:16:37 -1091.066540 20.1471 BFGS: 290 22:16:39 -1091.655709 20.1440 BFGS: 291 22:16:41 -1092.247102 20.1435 BFGS: 292 22:16:45 -1092.840788 20.1414 BFGS: 293 22:16:47 -1093.436716 20.1404 BFGS: 294 22:16:49 -1094.034978 20.1385 BFGS: 295 22:16:51 -1094.635312 20.1366 BFGS: 296 22:16:52 -1095.238084 20.1339 BFGS: 297 22:16:54 -1095.843219 20.1298 BFGS: 298 22:16:56 -1096.450555 20.1264 BFGS: 299 22:16:58 -1097.060285 20.1179 BFGS: 300 22:16:59 -1097.672869 20.1115 BFGS: 301 22:17:00 -1098.288181 20.0984 BFGS: 302 22:17:02 -1098.906584 20.0871 BFGS: 303 22:17:04 -1099.528403 20.0675 BFGS: 304 22:17:06 -1100.153699 20.0496 BFGS: 305 22:17:07 -1100.782080 20.0229 BFGS: 306 22:17:09 -1101.414008 19.9962 BFGS: 307 22:17:10 -1102.049020 19.9591 BFGS: 308 22:17:11 -1102.688248 19.9239 BFGS: 309 22:17:12 -1103.331446 19.8752 BFGS: 310 22:17:15 -1103.979149 19.8277 BFGS: 311 22:17:17 -1104.630962 19.7661 BFGS: 312 22:17:18 -1105.287477 19.7050 BFGS: 313 22:17:20 -1105.948034 19.6294 BFGS: 314 22:17:23 -1106.613026 19.5541 BFGS: 315 22:17:24 -1107.281623 19.4642 BFGS: 316 22:17:26 -1107.953950 19.3744 BFGS: 317 22:17:28 -1108.629314 19.2713 BFGS: 318 22:17:29 -1109.306059 19.1687 BFGS: 319 22:17:31 -1109.984359 19.0558 BFGS: 320 22:17:33 -1110.664081 18.9382 BFGS: 321 22:17:35 -1111.343839 18.8140 BFGS: 322 22:17:36 -1112.023142 18.6871 BFGS: 323 22:17:38 -1112.700555 18.5549 BFGS: 324 22:17:40 -1113.375511 18.4219 BFGS: 325 22:17:41 -1114.046897 18.2848 BFGS: 326 22:17:43 -1114.714363 18.1485 BFGS: 327 22:17:45 -1115.376515 18.0119 BFGS: 328 22:17:47 -1116.033140 17.8721 BFGS: 329 22:17:49 -1116.683922 17.7356 BFGS: 330 22:17:51 -1117.328499 17.5970 BFGS: 331 22:17:54 -1117.966617 17.4626 BFGS: 332 22:17:56 -1118.598077 17.3257 BFGS: 333 22:17:57 -1119.222999 17.1928 BFGS: 334 22:17:58 -1119.840545 17.0604 BFGS: 335 22:18:01 -1120.451670 16.9291 BFGS: 336 22:18:03 -1121.055916 16.7980 BFGS: 337 22:18:04 -1121.653966 16.6693 BFGS: 338 22:18:06 -1122.245717 16.5401 BFGS: 339 22:18:07 -1122.831189 16.4142 BFGS: 340 22:18:08 -1123.410862 16.4271 BFGS: 341 22:18:11 -1123.984979 16.5446 BFGS: 342 22:18:14 -1124.553627 16.6639 BFGS: 343 22:18:16 -1125.117250 16.7785 BFGS: 344 22:18:17 -1125.675837 16.8954 BFGS: 345 22:18:19 -1126.230086 17.0073 BFGS: 346 22:18:21 -1126.780119 17.1196 BFGS: 347 22:18:23 -1127.326184 17.2280 BFGS: 348 22:18:25 -1127.868449 17.3365 BFGS: 349 22:18:27 -1128.407158 17.4412 BFGS: 350 22:18:28 -1128.942710 17.5460 BFGS: 351 22:18:30 -1129.475098 17.6470 BFGS: 352 22:18:33 -1130.004582 17.7477 BFGS: 353 22:18:33 -1130.531450 17.8452 BFGS: 354 22:18:34 -1131.056060 17.9419 BFGS: 355 22:18:36 -1131.578425 18.0355 BFGS: 356 22:18:36 -1132.098865 18.1283 BFGS: 357 22:18:39 -1132.617522 18.2179 BFGS: 358 22:18:40 -1133.134736 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00:24:59 -1441.144847 3.9333 BFGS: 9857 00:24:59 -1441.144847 3.9333 BFGS: 9858 00:25:00 -1441.144847 3.9333 BFGS: 9859 00:25:00 -1441.144847 3.9333 BFGS: 9860 00:25:00 -1441.144847 3.9333 BFGS: 9861 00:25:00 -1441.144847 3.9333 BFGS: 9862 00:25:01 -1441.144847 3.9333 BFGS: 9863 00:25:01 -1441.144847 3.9333 BFGS: 9864 00:25:02 -1441.144847 3.9333 BFGS: 9865 00:25:02 -1441.144847 3.9333 BFGS: 9866 00:25:03 -1441.144847 3.9333 BFGS: 9867 00:25:03 -1441.144847 3.9333 BFGS: 9868 00:25:04 -1441.144847 3.9333 BFGS: 9869 00:25:04 -1441.144847 3.9333 BFGS: 9870 00:25:04 -1441.144847 3.9333 BFGS: 9871 00:25:05 -1441.144847 3.9333 BFGS: 9872 00:25:05 -1441.144847 3.9333 BFGS: 9873 00:25:05 -1441.144847 3.9333 BFGS: 9874 00:25:05 -1441.144847 3.9333 BFGS: 9875 00:25:06 -1441.144847 3.9333 BFGS: 9876 00:25:06 -1441.144847 3.9333 BFGS: 9877 00:25:07 -1441.144847 3.9333 BFGS: 9878 00:25:07 -1441.144847 3.9333 BFGS: 9879 00:25:08 -1441.144847 3.9333 BFGS: 9880 00:25:08 -1441.144847 3.9333 BFGS: 9881 00:25:09 -1441.144847 3.9333 BFGS: 9882 00:25:09 -1441.144847 3.9333 BFGS: 9883 00:25:10 -1441.144847 3.9333 BFGS: 9884 00:25:10 -1441.144847 3.9333 BFGS: 9885 00:25:10 -1441.144847 3.9333 BFGS: 9886 00:25:11 -1441.144847 3.9333 BFGS: 9887 00:25:11 -1441.144847 3.9333 BFGS: 9888 00:25:11 -1441.144847 3.9333 BFGS: 9889 00:25:11 -1441.144847 3.9333 BFGS: 9890 00:25:11 -1441.144847 3.9333 BFGS: 9891 00:25:12 -1441.144847 3.9333 BFGS: 9892 00:25:12 -1441.144847 3.9333 BFGS: 9893 00:25:13 -1441.144847 3.9333 BFGS: 9894 00:25:13 -1441.144847 3.9333 BFGS: 9895 00:25:13 -1441.144847 3.9333 BFGS: 9896 00:25:13 -1441.144847 3.9333 BFGS: 9897 00:25:14 -1441.144847 3.9333 BFGS: 9898 00:25:14 -1441.144847 3.9333 BFGS: 9899 00:25:14 -1441.144847 3.9333 BFGS: 9900 00:25:15 -1441.144847 3.9333 BFGS: 9901 00:25:15 -1441.144847 3.9333 BFGS: 9902 00:25:16 -1441.144847 3.9333 BFGS: 9903 00:25:16 -1441.144847 3.9333 BFGS: 9904 00:25:17 -1441.144847 3.9333 BFGS: 9905 00:25:18 -1441.144847 3.9333 BFGS: 9906 00:25:18 -1441.144847 3.9333 BFGS: 9907 00:25:18 -1441.144847 3.9333 BFGS: 9908 00:25:19 -1441.144847 3.9333 BFGS: 9909 00:25:19 -1441.144847 3.9333 BFGS: 9910 00:25:19 -1441.144847 3.9333 BFGS: 9911 00:25:20 -1441.144847 3.9333 BFGS: 9912 00:25:20 -1441.144847 3.9333 BFGS: 9913 00:25:21 -1441.144847 3.9333 BFGS: 9914 00:25:21 -1441.144847 3.9333 BFGS: 9915 00:25:21 -1441.144847 3.9333 BFGS: 9916 00:25:22 -1441.144847 3.9333 BFGS: 9917 00:25:23 -1441.144847 3.9333 BFGS: 9918 00:25:23 -1441.144847 3.9333 BFGS: 9919 00:25:24 -1441.144847 3.9333 BFGS: 9920 00:25:24 -1441.144847 3.9333 BFGS: 9921 00:25:25 -1441.144847 3.9333 BFGS: 9922 00:25:25 -1441.144847 3.9333 BFGS: 9923 00:25:26 -1441.144847 3.9333 BFGS: 9924 00:25:26 -1441.144847 3.9333 BFGS: 9925 00:25:27 -1441.144847 3.9333 BFGS: 9926 00:25:27 -1441.144847 3.9333 BFGS: 9927 00:25:28 -1441.144847 3.9333 BFGS: 9928 00:25:28 -1441.144847 3.9333 BFGS: 9929 00:25:29 -1441.144847 3.9333 BFGS: 9930 00:25:29 -1441.144847 3.9333 BFGS: 9931 00:25:29 -1441.144847 3.9333 BFGS: 9932 00:25:29 -1441.144847 3.9333 BFGS: 9933 00:25:30 -1441.144847 3.9333 BFGS: 9934 00:25:30 -1441.144847 3.9333 BFGS: 9935 00:25:31 -1441.144847 3.9333 BFGS: 9936 00:25:31 -1441.144847 3.9333 BFGS: 9937 00:25:32 -1441.144847 3.9333 BFGS: 9938 00:25:33 -1441.144847 3.9333 BFGS: 9939 00:25:34 -1441.144847 3.9333 BFGS: 9940 00:25:34 -1441.144847 3.9333 BFGS: 9941 00:25:35 -1441.144847 3.9333 BFGS: 9942 00:25:36 -1441.144847 3.9333 BFGS: 9943 00:25:37 -1441.144847 3.9333 BFGS: 9944 00:25:38 -1441.144847 3.9333 BFGS: 9945 00:25:38 -1441.144847 3.9333 BFGS: 9946 00:25:38 -1441.144847 3.9333 BFGS: 9947 00:25:39 -1441.144847 3.9333 BFGS: 9948 00:25:40 -1441.144847 3.9333 BFGS: 9949 00:25:40 -1441.144847 3.9333 BFGS: 9950 00:25:41 -1441.144847 3.9333 BFGS: 9951 00:25:42 -1441.144847 3.9333 BFGS: 9952 00:25:43 -1441.144847 3.9333 BFGS: 9953 00:25:43 -1441.144847 3.9333 BFGS: 9954 00:25:44 -1441.144847 3.9333 BFGS: 9955 00:25:44 -1441.144847 3.9333 BFGS: 9956 00:25:44 -1441.144847 3.9333 BFGS: 9957 00:25:45 -1441.144847 3.9333 BFGS: 9958 00:25:46 -1441.144847 3.9333 BFGS: 9959 00:25:47 -1441.144847 3.9333 BFGS: 9960 00:25:48 -1441.144847 3.9333 BFGS: 9961 00:25:48 -1441.144847 3.9333 BFGS: 9962 00:25:49 -1441.144847 3.9333 BFGS: 9963 00:25:50 -1441.144847 3.9333 BFGS: 9964 00:25:50 -1441.144847 3.9333 BFGS: 9965 00:25:51 -1441.144847 3.9333 BFGS: 9966 00:25:52 -1441.144847 3.9333 BFGS: 9967 00:25:52 -1441.144847 3.9333 BFGS: 9968 00:25:54 -1441.144847 3.9333 BFGS: 9969 00:26:04 -1441.144847 3.9333 BFGS: 9970 00:26:05 -1441.144847 3.9333 BFGS: 9971 00:26:05 -1441.144847 3.9333 BFGS: 9972 00:26:06 -1441.144847 3.9333 BFGS: 9973 00:26:06 -1441.144847 3.9333 BFGS: 9974 00:26:07 -1441.144847 3.9333 BFGS: 9975 00:26:07 -1441.144847 3.9333 BFGS: 9976 00:26:08 -1441.144847 3.9333 BFGS: 9977 00:26:08 -1441.144847 3.9333 BFGS: 9978 00:26:09 -1441.144847 3.9333 BFGS: 9979 00:26:09 -1441.144847 3.9333 BFGS: 9980 00:26:09 -1441.144847 3.9333 BFGS: 9981 00:26:10 -1441.144847 3.9333 BFGS: 9982 00:26:11 -1441.144847 3.9333 BFGS: 9983 00:26:11 -1441.144847 3.9333 BFGS: 9984 00:26:12 -1441.144847 3.9333 BFGS: 9985 00:26:12 -1441.144847 3.9333 BFGS: 9986 00:26:12 -1441.144847 3.9333 BFGS: 9987 00:26:13 -1441.144847 3.9333 BFGS: 9988 00:26:14 -1441.144847 3.9333 BFGS: 9989 00:26:15 -1441.144847 3.9333 BFGS: 9990 00:26:15 -1441.144847 3.9333 BFGS: 9991 00:26:16 -1441.144847 3.9333 BFGS: 9992 00:26:16 -1441.144847 3.9333 BFGS: 9993 00:26:17 -1441.144847 3.9333 BFGS: 9994 00:26:17 -1441.144847 3.9333 BFGS: 9995 00:26:18 -1441.144847 3.9333 BFGS: 9996 00:26:18 -1441.144847 3.9333 BFGS: 9997 00:26:18 -1441.144847 3.9333 BFGS: 9998 00:26:19 -1441.144847 3.9333 BFGS: 9999 00:26:20 -1441.144847 3.9333 BFGS: 10000 00:26:20 -1441.144847 3.9333 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.9036814504436674 eV/Angstrom Maximum stress component: 0.16817602973912962 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. 0.97504711] [0.5 0. 0.97504711] [0.5 0.5 0.47504711] [0. 0.5 0.47504711] [0.25 0.05301178 0.17121133] [0.75 0.94698822 0.17121133] [0.75 0.55301178 0.67121133] [0.25 0.44698822 0.67121133] [0.16528787 0.80047547 0.83399146] [0.83471213 0.19952453 0.83399146] [0.66528787 0.19952453 0.83399146] [0.33471213 0.80047547 0.83399146] [0.66528787 0.30047547 0.33399146] [0.33471213 0.69952453 0.33399146] [0.16528787 0.69952453 0.33399146] [0.83471213 0.30047547 0.33399146] [0.12073447 0.02584005 0.57244518] [0.87926553 0.97415995 0.57244518] [0.62073447 0.97415995 0.57244518] [0.37926553 0.02584005 0.57244518] [0.62073447 0.52584005 0.07244518] [0.37926553 0.47415995 0.07244518] [0.12073447 0.47415995 0.07244518] [0.87926553 0.52584005 0.07244518] [0.25 0.62967934 0.03710645] [0.75 0.37032066 0.03710645] [0.75 0.12967934 0.53710645] [0.25 0.87032066 0.53710645] [0.25 0.70028483 0.46161531] [0.75 0.29971517 0.46161531] [0.75 0.20028483 0.96161531] [0.25 0.79971517 0.96161531] [0.98446039 0.82264341 0.72083479] [0.01553961 0.17735659 0.72083479] [0.48446039 0.17735659 0.72083479] [0.51553961 0.82264341 0.72083479] [0.48446039 0.32264341 0.22083479] [0.51553961 0.67735659 0.22083479] [0.98446039 0.67735659 0.22083479] [0.01553961 0.32264341 0.22083479] [0.03694571 0.89106904 0.77687521] [0.96305429 0.10893096 0.77687521] [0.53694571 0.10893096 0.77687521] [0.46305429 0.89106904 0.77687521] [0.53694571 0.39106904 0.27687521] [0.46305429 0.60893096 0.27687521] [0.03694571 0.60893096 0.27687521] [0.96305429 0.39106904 0.27687521] [0.03854169 0.53886141 0.7389889 ] [0.96145831 0.46113859 0.7389889 ] [0.53854169 0.46113859 0.7389889 ] [0.46145831 0.53886141 0.7389889 ] [0.53854169 0.03886141 0.2389889 ] [0.46145831 0.96113859 0.2389889 ] [0.03854169 0.96113859 0.2389889 ] [0.96145831 0.03886141 0.2389889 ] [0.44221529 0.63341623 0.19600559] [0.55778471 0.36658377 0.19600559] [0.94221529 0.36658377 0.19600559] [0.05778471 0.63341623 0.19600559] [0.94221529 0.13341623 0.69600559] [0.05778471 0.86658377 0.69600559] [0.44221529 0.86658377 0.69600559] [0.55778471 0.13341623 0.69600559] [0.28896429 0.9728993 0.02432962] [0.71103571 0.0271007 0.02432962] [0.78896429 0.0271007 0.02432962] [0.21103571 0.9728993 0.02432962] [0.78896429 0.4728993 0.52432962] [0.21103571 0.5271007 0.52432962] [0.28896429 0.5271007 0.52432962] [0.71103571 0.4728993 0.52432962] [0.41124607 0.32303559 0.23881403] [0.58875393 0.67696441 0.23881403] [0.91124607 0.67696441 0.23881403] [0.08875393 0.32303559 0.23881403] [0.91124607 0.82303559 0.73881403] [0.08875393 0.17696441 0.73881403] [0.41124607 0.17696441 0.73881403] [0.58875393 0.82303559 0.73881403] [0. 0. 0.13724402] [0.5 0. 0.13724402] [0.5 0.5 0.63724402] [0. 0.5 0.63724402] [0.25 0.30083241 0.9450729 ] [0.75 0.69916759 0.9450729 ] [0.75 0.80083241 0.4450729 ] [0.25 0.19916759 0.4450729 ] [0.04690479 0.31086552 0.83552833] [0.95309521 0.68913448 0.83552833] [0.54690479 0.68913448 0.83552833] [0.45309521 0.31086552 0.83552833] [0.54690479 0.81086552 0.33552833] [0.45309521 0.18913448 0.33552833] [0.04690479 0.18913448 0.33552833] [0.95309521 0.81086552 0.33552833]] cellpar = Cell([16.950418043005147, 3.2902860950959494, 15.573632466385718]) forces = [[ 0.00000000e+00 0.00000000e+00 -2.49023255e-01] [ 0.00000000e+00 0.00000000e+00 -2.49023255e-01] [ 0.00000000e+00 0.00000000e+00 -2.49023255e-01] [ 0.00000000e+00 0.00000000e+00 -2.49023255e-01] [ 1.33715221e-29 -1.50084111e-01 4.08010233e-01] [-1.33715221e-29 1.50084111e-01 4.08010233e-01] [ 2.67430442e-29 -1.50084111e-01 4.08010233e-01] [ 3.34288053e-30 1.50084111e-01 4.08010233e-01] [-3.94741611e-02 -2.04185264e-01 -1.00345617e-01] [ 3.94741611e-02 2.04185264e-01 -1.00345617e-01] [-3.94741611e-02 2.04185264e-01 -1.00345617e-01] [ 3.94741611e-02 -2.04185264e-01 -1.00345617e-01] [-3.94741611e-02 -2.04185264e-01 -1.00345617e-01] [ 3.94741611e-02 2.04185264e-01 -1.00345617e-01] [-3.94741611e-02 2.04185264e-01 -1.00345617e-01] [ 3.94741611e-02 -2.04185264e-01 -1.00345617e-01] [ 3.10172452e-01 -1.47499666e-01 2.17239219e-01] [-3.10172452e-01 1.47499666e-01 2.17239219e-01] [ 3.10172452e-01 1.47499666e-01 2.17239219e-01] [-3.10172452e-01 -1.47499666e-01 2.17239219e-01] [ 3.10172452e-01 -1.47499666e-01 2.17239219e-01] [-3.10172452e-01 1.47499666e-01 2.17239219e-01] [ 3.10172452e-01 1.47499666e-01 2.17239219e-01] [-3.10172452e-01 -1.47499666e-01 2.17239219e-01] [-1.60458265e-28 -1.90457948e+00 9.57138239e-01] [ 1.06972177e-28 1.90457948e+00 9.57138239e-01] [ 1.06972177e-28 -1.90457948e+00 9.57138239e-01] [-1.60458265e-28 1.90457948e+00 9.57138239e-01] [ 0.00000000e+00 -1.61998583e+00 -1.00057510e+00] [ 5.34860885e-29 1.61998583e+00 -1.00057510e+00] [ 0.00000000e+00 -1.61998583e+00 -1.00057510e+00] [ 5.34860885e-29 1.61998583e+00 -1.00057510e+00] [ 8.40295370e-01 -3.94951540e-01 8.44528853e-01] [-8.40295370e-01 3.94951540e-01 8.44528853e-01] [ 8.40295370e-01 3.94951540e-01 8.44528853e-01] [-8.40295370e-01 -3.94951540e-01 8.44528853e-01] [ 8.40295370e-01 -3.94951540e-01 8.44528853e-01] [-8.40295370e-01 3.94951540e-01 8.44528853e-01] [ 8.40295370e-01 3.94951540e-01 8.44528853e-01] [-8.40295370e-01 -3.94951540e-01 8.44528853e-01] [-1.48314107e+00 -5.33976960e-01 -2.54106594e-01] [ 1.48314107e+00 5.33976960e-01 -2.54106594e-01] [-1.48314107e+00 5.33976960e-01 -2.54106594e-01] [ 1.48314107e+00 -5.33976960e-01 -2.54106594e-01] [-1.48314107e+00 -5.33976960e-01 -2.54106594e-01] [ 1.48314107e+00 5.33976960e-01 -2.54106594e-01] [-1.48314107e+00 5.33976960e-01 -2.54106594e-01] [ 1.48314107e+00 -5.33976960e-01 -2.54106594e-01] [-5.44647493e-01 3.90368145e+00 -9.47483754e-01] [ 5.44647493e-01 -3.90368145e+00 -9.47483754e-01] [-5.44647493e-01 -3.90368145e+00 -9.47483754e-01] [ 5.44647493e-01 3.90368145e+00 -9.47483754e-01] [-5.44647493e-01 3.90368145e+00 -9.47483754e-01] [ 5.44647493e-01 -3.90368145e+00 -9.47483754e-01] [-5.44647493e-01 -3.90368145e+00 -9.47483754e-01] [ 5.44647493e-01 3.90368145e+00 -9.47483754e-01] [ 2.30319125e+00 -7.74683664e-02 1.47352748e+00] [-2.30319125e+00 7.74683664e-02 1.47352748e+00] [ 2.30319125e+00 7.74683664e-02 1.47352748e+00] [-2.30319125e+00 -7.74683664e-02 1.47352748e+00] [ 2.30319125e+00 -7.74683664e-02 1.47352748e+00] [-2.30319125e+00 7.74683664e-02 1.47352748e+00] [ 2.30319125e+00 7.74683664e-02 1.47352748e+00] [-2.30319125e+00 -7.74683664e-02 1.47352748e+00] [-9.56588929e-01 -1.23953687e-03 1.53904603e-01] [ 9.56588929e-01 1.23953687e-03 1.53904603e-01] [-9.56588929e-01 1.23953687e-03 1.53904603e-01] [ 9.56588929e-01 -1.23953687e-03 1.53904603e-01] [-9.56588929e-01 -1.23953687e-03 1.53904603e-01] [ 9.56588929e-01 1.23953687e-03 1.53904603e-01] [-9.56588929e-01 1.23953687e-03 1.53904603e-01] [ 9.56588929e-01 -1.23953687e-03 1.53904603e-01] [ 2.45648204e+00 -6.13960644e-01 -1.61599226e+00] [-2.45648204e+00 6.13960644e-01 -1.61599226e+00] [ 2.45648204e+00 6.13960644e-01 -1.61599226e+00] [-2.45648204e+00 -6.13960644e-01 -1.61599226e+00] [ 2.45648204e+00 -6.13960644e-01 -1.61599226e+00] [-2.45648204e+00 6.13960644e-01 -1.61599226e+00] [ 2.45648204e+00 6.13960644e-01 -1.61599226e+00] [-2.45648204e+00 -6.13960644e-01 -1.61599226e+00] [ 0.00000000e+00 0.00000000e+00 -2.91701305e+00] [ 0.00000000e+00 0.00000000e+00 -2.91701305e+00] [ 0.00000000e+00 0.00000000e+00 -2.91701305e+00] [ 0.00000000e+00 0.00000000e+00 -2.91701305e+00] [ 0.00000000e+00 7.28441501e-01 2.40591200e-01] [ 1.50429624e-29 -7.28441501e-01 2.40591200e-01] [ 0.00000000e+00 7.28441501e-01 2.40591200e-01] [ 1.33715221e-29 -7.28441501e-01 2.40591200e-01] [ 3.00675622e+00 -1.89167851e+00 1.50916394e+00] [-3.00675622e+00 1.89167851e+00 1.50916394e+00] [ 3.00675622e+00 1.89167851e+00 1.50916394e+00] [-3.00675622e+00 -1.89167851e+00 1.50916394e+00] [ 3.00675622e+00 -1.89167851e+00 1.50916394e+00] [-3.00675622e+00 1.89167851e+00 1.50916394e+00] [ 3.00675622e+00 1.89167851e+00 1.50916394e+00] [-3.00675622e+00 -1.89167851e+00 1.50916394e+00]] stress = [-0.01180237 0.04964951 -0.16817603 0. 0. 0. ] energy per atom = -15.01192549395856 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0