element(s): ['Cs'] AFLOW prototype label: A_oC84_20_a10c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['17.5749', '0.70379917', '2.5858924', '0.64050137', '0.88315945', '0.2640993', '0.99714469', '0.62568402', '0.40130147', '0.95789746', '0.86195941', '0.50108168', '0.89513689', '0.37025586', '0.47174879', '0.90204897', '0.1221326', '0.68101137', '0.87459823', '0.10893955', '0.25383228', '0.89899753', '0.88955899', '0.74613331', '0.79649594', '0.12630936', '0.44706418', '0.78710069', '0.87541628', '0.20957831', '0.80556114', '0.63934341', '0.49960848', '0.80072349'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs'] representative atom coordinates = [[0.64050137 0. 0. ] [0.38315945 0.7640993 0.99714469] [0.12568402 0.90130147 0.95789746] [0.36195941 0.00108168 0.89513689] [0.87025586 0.97174879 0.90204897] [0.6221326 0.18101137 0.87459823] [0.60893955 0.75383228 0.89899753] [0.38955899 0.24613331 0.79649594] [0.62630936 0.94706418 0.78710069] [0.37541628 0.70957831 0.80556114] [0.13934341 0.99960848 0.80072349]] spacegroup = 20 cell = [[17.5749, 0, 0], [0, 12.3692, 0], [0, 0, 45.4468]] ========================================= Step Time Energy fmax BFGS: 0 16:39:10 -8.372304 0.5987 BFGS: 1 16:39:11 -8.387849 0.5995 BFGS: 2 16:39:11 -8.479049 0.6044 BFGS: 3 16:39:12 -8.570810 0.6093 BFGS: 4 16:39:13 -8.663136 0.6142 BFGS: 5 16:39:13 -8.756029 0.6191 BFGS: 6 16:39:14 -8.849491 0.6240 BFGS: 7 16:39:15 -8.943520 0.6289 BFGS: 8 16:39:15 -9.038118 0.6338 BFGS: 9 16:39:16 -9.133283 0.6387 BFGS: 10 16:39:16 -9.229013 0.6436 BFGS: 11 16:39:17 -9.325307 0.6484 BFGS: 12 16:39:17 -9.422162 0.6533 BFGS: 13 16:39:18 -9.519574 0.6581 BFGS: 14 16:39:18 -9.617541 0.6630 BFGS: 15 16:39:19 -9.716059 0.6678 BFGS: 16 16:39:19 -9.815123 0.6726 BFGS: 17 16:39:20 -9.914730 0.6774 BFGS: 18 16:39:20 -10.014875 0.6822 BFGS: 19 16:39:21 -10.115552 0.6870 BFGS: 20 16:39:21 -10.216757 0.6918 BFGS: 21 16:39:22 -10.318485 0.6965 BFGS: 22 16:39:22 -10.420731 0.7013 BFGS: 23 16:39:22 -10.523489 0.7060 BFGS: 24 16:39:23 -10.626753 0.7107 BFGS: 25 16:39:23 -10.730519 0.7154 BFGS: 26 16:39:24 -10.834780 0.7201 BFGS: 27 16:39:24 -10.939531 0.7247 BFGS: 28 16:39:25 -11.044766 0.7294 BFGS: 29 16:39:25 -11.150480 0.7340 BFGS: 30 16:39:26 -11.256666 0.7386 BFGS: 31 16:39:26 -11.363321 0.7432 BFGS: 32 16:39:27 -11.470436 0.7478 BFGS: 33 16:39:27 -11.578009 0.7523 BFGS: 34 16:39:28 -11.686032 0.7569 BFGS: 35 16:39:28 -11.794501 0.7614 BFGS: 36 16:39:29 -11.903410 0.7659 BFGS: 37 16:39:29 -12.012754 0.7703 BFGS: 38 16:39:30 -12.122529 0.7748 BFGS: 39 16:39:30 -12.232730 0.7792 BFGS: 40 16:39:31 -12.343351 0.7836 BFGS: 41 16:39:31 -12.454389 0.7880 BFGS: 42 16:39:32 -12.565839 0.7924 BFGS: 43 16:39:32 -12.677696 0.7967 BFGS: 44 16:39:33 -12.789957 0.8010 BFGS: 45 16:39:33 -12.902618 0.8053 BFGS: 46 16:39:34 -13.015676 0.8095 BFGS: 47 16:39:34 -13.129126 0.8138 BFGS: 48 16:39:35 -13.242965 0.8180 BFGS: 49 16:39:35 -13.357191 0.8222 BFGS: 50 16:39:36 -13.471808 0.8263 BFGS: 51 16:39:36 -13.586829 0.8304 BFGS: 52 16:39:37 -13.702267 0.8345 BFGS: 53 16:39:38 -13.818087 0.8386 BFGS: 54 16:39:38 -13.934286 0.8427 BFGS: 55 16:39:38 -14.050862 0.8467 BFGS: 56 16:39:38 -14.167813 0.8507 BFGS: 57 16:39:39 -14.285138 0.8546 BFGS: 58 16:39:39 -14.402836 0.8586 BFGS: 59 16:39:40 -14.520907 0.8625 BFGS: 60 16:39:40 -14.639349 0.8663 BFGS: 61 16:39:40 -14.758162 0.8702 BFGS: 62 16:39:41 -14.877346 0.8740 BFGS: 63 16:39:41 -14.996900 0.8778 BFGS: 64 16:39:42 -15.116824 0.8815 BFGS: 65 16:39:42 -15.237136 0.8855 BFGS: 66 16:39:42 -15.357829 0.8892 BFGS: 67 16:39:42 -15.478892 0.8929 BFGS: 68 16:39:43 -15.600332 0.8966 BFGS: 69 16:39:43 -15.722201 0.9003 BFGS: 70 16:39:44 -15.844447 0.9039 BFGS: 71 16:39:44 -15.967066 0.9075 BFGS: 72 16:39:45 -16.090060 0.9110 BFGS: 73 16:39:45 -16.213427 0.9145 BFGS: 74 16:39:46 -16.337168 0.9179 BFGS: 75 16:39:46 -16.461281 0.9214 BFGS: 76 16:39:47 -16.585767 0.9248 BFGS: 77 16:39:47 -16.710624 0.9281 BFGS: 78 16:39:47 -16.835852 0.9314 BFGS: 79 16:39:48 -16.961448 0.9347 BFGS: 80 16:39:48 -17.087412 0.9380 BFGS: 81 16:39:48 -17.213742 0.9412 BFGS: 82 16:39:48 -17.340435 0.9444 BFGS: 83 16:39:49 -17.467489 0.9475 BFGS: 84 16:39:49 -17.594901 0.9506 BFGS: 85 16:39:49 -17.722683 0.9540 BFGS: 86 16:39:49 -17.850829 0.9570 BFGS: 87 16:39:49 -17.979322 0.9600 BFGS: 88 16:39:50 -18.108160 0.9630 BFGS: 89 16:39:50 -18.237336 0.9660 BFGS: 90 16:39:50 -18.366847 0.9689 BFGS: 91 16:39:50 -18.496686 0.9717 BFGS: 92 16:39:51 -18.626848 0.9746 BFGS: 93 16:39:51 -18.757327 0.9774 BFGS: 94 16:39:51 -18.888117 0.9801 BFGS: 95 16:39:51 -19.019210 0.9828 BFGS: 96 16:39:51 -19.150599 0.9855 BFGS: 97 16:39:52 -19.282278 0.9882 BFGS: 98 16:39:52 -19.414238 0.9908 BFGS: 99 16:39:53 -19.546476 0.9934 BFGS: 100 16:39:53 -19.678989 0.9960 BFGS: 101 16:39:54 -19.811761 0.9985 BFGS: 102 16:39:54 -19.944781 1.0009 BFGS: 103 16:39:55 -20.078043 1.0033 BFGS: 104 16:39:55 -20.211537 1.0057 BFGS: 105 16:39:56 -20.345255 1.0080 BFGS: 106 16:39:56 -20.479188 1.0103 BFGS: 107 16:39:57 -20.613328 1.0126 BFGS: 108 16:39:57 -20.747666 1.0148 BFGS: 109 16:39:58 -20.882193 1.0170 BFGS: 110 16:39:59 -21.016902 1.0191 BFGS: 111 16:40:00 -21.151783 1.0212 BFGS: 112 16:40:01 -21.286831 1.0234 BFGS: 113 16:40:01 -21.422056 1.0255 BFGS: 114 16:40:02 -21.557433 1.0275 BFGS: 115 16:40:02 -21.692951 1.0295 BFGS: 116 16:40:03 -21.828601 1.0315 BFGS: 117 16:40:03 -21.964379 1.0333 BFGS: 118 16:40:03 -22.100291 1.0354 BFGS: 119 16:40:04 -22.236321 1.0372 BFGS: 120 16:40:04 -22.372468 1.0389 BFGS: 121 16:40:04 -22.508727 1.0407 BFGS: 122 16:40:04 -22.645136 1.0426 BFGS: 123 16:40:04 -22.781695 1.0442 BFGS: 124 16:40:04 -22.918387 1.0459 BFGS: 125 16:40:04 -23.055200 1.0475 BFGS: 126 16:40:04 -23.192140 1.0491 BFGS: 127 16:40:05 -23.329220 1.0506 BFGS: 128 16:40:05 -23.466456 1.0521 BFGS: 129 16:40:05 -23.603870 1.0536 BFGS: 130 16:40:05 -23.741493 1.0551 BFGS: 131 16:40:05 -23.879363 1.0566 BFGS: 132 16:40:05 -24.017525 1.0581 BFGS: 133 16:40:05 -24.156032 1.0596 BFGS: 134 16:40:05 -24.294943 1.0611 BFGS: 135 16:40:05 -24.434319 1.0627 BFGS: 136 16:40:06 -24.574220 1.0643 BFGS: 137 16:40:06 -24.714707 1.0658 BFGS: 138 16:40:06 -24.855863 1.0674 BFGS: 139 16:40:06 -24.997735 1.0691 BFGS: 140 16:40:06 -25.140328 1.0708 BFGS: 141 16:40:06 -25.283671 1.0726 BFGS: 142 16:40:06 -25.427782 1.0744 BFGS: 143 16:40:06 -25.572670 1.0762 BFGS: 144 16:40:07 -25.718337 1.0781 BFGS: 145 16:40:07 -25.864777 1.0800 BFGS: 146 16:40:07 -26.011982 1.0819 BFGS: 147 16:40:07 -26.159938 1.0838 BFGS: 148 16:40:07 -26.308630 1.0858 BFGS: 149 16:40:07 -26.458040 1.0877 BFGS: 150 16:40:07 -26.608157 1.0898 BFGS: 151 16:40:07 -26.759030 1.0918 BFGS: 152 16:40:07 -26.910585 1.0938 BFGS: 153 16:40:08 -27.062791 1.0957 BFGS: 154 16:40:08 -27.215624 1.0976 BFGS: 155 16:40:08 -27.369069 1.0994 BFGS: 156 16:40:08 -27.523108 1.1012 BFGS: 157 16:40:08 -27.677726 1.1030 BFGS: 158 16:40:08 -27.832909 1.1047 BFGS: 159 16:40:08 -27.988644 1.1064 BFGS: 160 16:40:08 -28.144917 1.1080 BFGS: 161 16:40:09 -28.301718 1.1096 BFGS: 162 16:40:09 -28.459038 1.1111 BFGS: 163 16:40:09 -28.616868 1.1126 BFGS: 164 16:40:09 -28.775201 1.1140 BFGS: 165 16:40:09 -28.934034 1.1153 BFGS: 166 16:40:09 -29.093366 1.1165 BFGS: 167 16:40:09 -29.253198 1.1177 BFGS: 168 16:40:10 -29.413538 1.1188 BFGS: 169 16:40:10 -29.574397 1.1199 BFGS: 170 16:40:10 -29.735797 1.1208 BFGS: 171 16:40:10 -29.897767 1.1217 BFGS: 172 16:40:11 -30.060353 1.1225 BFGS: 173 16:40:11 -30.223618 1.1233 BFGS: 174 16:40:11 -30.387653 1.1239 BFGS: 175 16:40:11 -30.552580 1.1245 BFGS: 176 16:40:12 -30.718561 1.1250 BFGS: 177 16:40:12 -30.885802 1.1255 BFGS: 178 16:40:12 -31.054546 1.1259 BFGS: 179 16:40:12 -31.225053 1.1262 BFGS: 180 16:40:12 -31.397575 1.1265 BFGS: 181 16:40:13 -31.572318 1.1268 BFGS: 182 16:40:13 -31.749405 1.1269 BFGS: 183 16:40:13 -31.928865 1.1271 BFGS: 184 16:40:13 -32.110628 1.1271 BFGS: 185 16:40:14 -32.294546 1.1271 BFGS: 186 16:40:14 -32.480435 1.1270 BFGS: 187 16:40:14 -32.668192 1.1267 BFGS: 188 16:40:15 -32.856413 1.1263 BFGS: 189 16:40:15 -33.044529 1.1256 BFGS: 190 16:40:15 -33.232071 1.1246 BFGS: 191 16:40:15 -33.418579 1.1236 BFGS: 192 16:40:16 -33.603423 1.1223 BFGS: 193 16:40:16 -33.786223 1.1209 BFGS: 194 16:40:16 -33.966661 1.1192 BFGS: 195 16:40:16 -34.144495 1.1173 BFGS: 196 16:40:16 -34.319556 1.1153 BFGS: 197 16:40:17 -34.491742 1.1131 BFGS: 198 16:40:17 -34.661009 1.1107 BFGS: 199 16:40:17 -34.827364 1.1081 BFGS: 200 16:40:17 -34.990849 1.1054 BFGS: 201 16:40:17 -35.151541 1.1026 BFGS: 202 16:40:17 -35.309534 1.0997 BFGS: 203 16:40:18 -35.464937 1.0966 BFGS: 204 16:40:18 -35.617870 1.0935 BFGS: 205 16:40:18 -35.768498 1.0902 BFGS: 206 16:40:18 -35.916965 1.0869 BFGS: 207 16:40:18 -36.063294 1.0834 BFGS: 208 16:40:18 -36.207603 1.0799 BFGS: 209 16:40:19 -36.350005 1.0763 BFGS: 210 16:40:19 -36.490605 1.0726 BFGS: 211 16:40:19 -36.629502 1.0689 BFGS: 212 16:40:19 -36.766784 1.0650 BFGS: 213 16:40:20 -36.902535 1.0611 BFGS: 214 16:40:20 -37.036829 1.0572 BFGS: 215 16:40:20 -37.169734 1.0531 BFGS: 216 16:40:20 -37.301315 1.0490 BFGS: 217 16:40:21 -37.431627 1.0449 BFGS: 218 16:40:21 -37.560721 1.0406 BFGS: 219 16:40:21 -37.688670 1.0365 BFGS: 220 16:40:21 -37.815433 1.0321 BFGS: 221 16:40:21 -37.941120 1.0278 BFGS: 222 16:40:21 -38.065853 1.0233 BFGS: 223 16:40:22 -38.189542 1.0190 BFGS: 224 16:40:22 -38.312186 1.0144 BFGS: 225 16:40:22 -38.433866 1.0097 BFGS: 226 16:40:22 -38.554614 1.0050 BFGS: 227 16:40:22 -38.674453 1.0001 BFGS: 228 16:40:23 -38.793411 0.9953 BFGS: 229 16:40:23 -38.911516 0.9903 BFGS: 230 16:40:23 -39.028771 0.9853 BFGS: 231 16:40:23 -39.145197 0.9803 BFGS: 232 16:40:24 -39.260811 0.9751 BFGS: 233 16:40:24 -39.375629 0.9699 BFGS: 234 16:40:24 -39.489666 0.9646 BFGS: 235 16:40:24 -39.602936 0.9593 BFGS: 236 16:40:25 -39.715451 0.9539 BFGS: 237 16:40:25 -39.827226 0.9484 BFGS: 238 16:40:25 -39.938271 0.9429 BFGS: 239 16:40:25 -40.048600 0.9373 BFGS: 240 16:40:25 -40.158223 0.9316 BFGS: 241 16:40:25 -40.267152 0.9259 BFGS: 242 16:40:26 -40.375396 0.9201 BFGS: 243 16:40:26 -40.482967 0.9142 BFGS: 244 16:40:26 -40.589874 0.9082 BFGS: 245 16:40:26 -40.696127 0.9022 BFGS: 246 16:40:27 -40.801735 0.8961 BFGS: 247 16:40:27 -40.906706 0.8899 BFGS: 248 16:40:27 -41.011053 0.8838 BFGS: 249 16:40:27 -41.114741 0.8776 BFGS: 250 16:40:27 -41.217784 0.8713 BFGS: 251 16:40:28 -41.320246 0.8648 BFGS: 252 16:40:28 -41.422125 0.8583 BFGS: 253 16:40:28 -41.523433 0.8517 BFGS: 254 16:40:29 -41.624129 0.8450 BFGS: 255 16:40:29 -41.724252 0.8383 BFGS: 256 16:40:29 -41.823828 0.8315 BFGS: 257 16:40:30 -41.922857 0.8246 BFGS: 258 16:40:30 -42.021340 0.8176 BFGS: 259 16:40:30 -42.119280 0.8106 BFGS: 260 16:40:30 -42.216682 0.8035 BFGS: 261 16:40:30 -42.313550 0.7963 BFGS: 262 16:40:30 -42.409888 0.7890 BFGS: 263 16:40:30 -42.505702 0.7816 BFGS: 264 16:40:30 -42.600997 0.7742 BFGS: 265 16:40:31 -42.695777 0.7666 BFGS: 266 16:40:31 -42.790048 0.7590 BFGS: 267 16:40:31 -42.883813 0.7513 BFGS: 268 16:40:31 -42.977079 0.7435 BFGS: 269 16:40:32 -43.069849 0.7357 BFGS: 270 16:40:32 -43.162127 0.7277 BFGS: 271 16:40:32 -43.253920 0.7197 BFGS: 272 16:40:32 -43.345230 0.7115 BFGS: 273 16:40:33 -43.436063 0.7033 BFGS: 274 16:40:33 -43.526423 0.6950 BFGS: 275 16:40:33 -43.616313 0.6866 BFGS: 276 16:40:33 -43.705740 0.6781 BFGS: 277 16:40:34 -43.794705 0.6695 BFGS: 278 16:40:34 -43.883215 0.6609 BFGS: 279 16:40:34 -43.971274 0.6521 BFGS: 280 16:40:34 -44.058885 0.6432 BFGS: 281 16:40:35 -44.146052 0.6342 BFGS: 282 16:40:35 -44.232782 0.6252 BFGS: 283 16:40:35 -44.319077 0.6160 BFGS: 284 16:40:35 -44.404942 0.6067 BFGS: 285 16:40:35 -44.490382 0.5974 BFGS: 286 16:40:35 -44.575401 0.5879 BFGS: 287 16:40:35 -44.660005 0.5783 BFGS: 288 16:40:35 -44.744197 0.5687 BFGS: 289 16:40:36 -44.827983 0.5589 BFGS: 290 16:40:36 -44.911367 0.5490 BFGS: 291 16:40:36 -44.994356 0.5390 BFGS: 292 16:40:36 -45.076953 0.5289 BFGS: 293 16:40:36 -45.159165 0.5225 BFGS: 294 16:40:36 -45.240997 0.5165 BFGS: 295 16:40:36 -45.322469 0.5108 BFGS: 296 16:40:36 -45.403568 0.5047 BFGS: 297 16:40:36 -45.484317 0.4987 BFGS: 298 16:40:37 -45.564717 0.4926 BFGS: 299 16:40:37 -45.644772 0.4865 BFGS: 300 16:40:37 -45.724487 0.4803 BFGS: 301 16:40:37 -45.803869 0.4741 BFGS: 302 16:40:37 -45.882925 0.4679 BFGS: 303 16:40:37 -45.961662 0.4616 BFGS: 304 16:40:37 -46.040087 0.4553 BFGS: 305 16:40:37 -46.118209 0.4489 BFGS: 306 16:40:37 -46.196036 0.4426 BFGS: 307 16:40:37 -46.273582 0.4361 BFGS: 308 16:40:37 -46.350856 0.4297 BFGS: 309 16:40:38 -46.427863 0.4233 BFGS: 310 16:40:38 -46.504629 0.4172 BFGS: 311 16:40:38 -46.581127 0.4106 BFGS: 312 16:40:38 -46.657404 0.4040 BFGS: 313 16:40:38 -46.733463 0.3974 BFGS: 314 16:40:38 -46.809310 0.3907 BFGS: 315 16:40:38 -46.884955 0.3840 BFGS: 316 16:40:38 -46.960409 0.3773 BFGS: 317 16:40:38 -47.035684 0.3705 BFGS: 318 16:40:38 -47.110792 0.3636 BFGS: 319 16:40:39 -47.185746 0.3568 BFGS: 320 16:40:39 -47.260559 0.3531 BFGS: 321 16:40:39 -47.335246 0.3539 BFGS: 322 16:40:39 -47.409820 0.3547 BFGS: 323 16:40:39 -47.484297 0.3553 BFGS: 324 16:40:39 -47.558692 0.3559 BFGS: 325 16:40:39 -47.633022 0.3565 BFGS: 326 16:40:39 -47.707301 0.3569 BFGS: 327 16:40:39 -47.781556 0.3573 BFGS: 328 16:40:39 -47.855848 0.3576 BFGS: 329 16:40:40 -47.930135 0.3578 BFGS: 330 16:40:40 -48.004437 0.3580 BFGS: 331 16:40:40 -48.078778 0.3580 BFGS: 332 16:40:40 -48.153178 0.3580 BFGS: 333 16:40:40 -48.227661 0.3579 BFGS: 334 16:40:40 -48.302246 0.3577 BFGS: 335 16:40:40 -48.376955 0.3573 BFGS: 336 16:40:40 -48.451811 0.3569 BFGS: 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715 16:41:12 -57.545458 0.0079 BFGS: 716 16:41:12 -57.545540 0.0078 BFGS: 717 16:41:12 -57.545693 0.0076 BFGS: 718 16:41:12 -57.545966 0.0082 BFGS: 719 16:41:12 -57.546327 0.0084 BFGS: 720 16:41:12 -57.546628 0.0060 BFGS: 721 16:41:12 -57.546760 0.0058 BFGS: 722 16:41:12 -57.546799 0.0058 BFGS: 723 16:41:12 -57.546818 0.0058 BFGS: 724 16:41:12 -57.546845 0.0059 BFGS: 725 16:41:13 -57.546893 0.0060 BFGS: 726 16:41:13 -57.546983 0.0060 BFGS: 727 16:41:13 -57.547125 0.0061 BFGS: 728 16:41:13 -57.547279 0.0061 BFGS: 729 16:41:13 -57.547369 0.0060 BFGS: 730 16:41:13 -57.547399 0.0060 BFGS: 731 16:41:13 -57.547413 0.0059 BFGS: 732 16:41:13 -57.547434 0.0058 BFGS: 733 16:41:13 -57.547479 0.0055 BFGS: 734 16:41:13 -57.547575 0.0051 BFGS: 735 16:41:13 -57.547768 0.0058 BFGS: 736 16:41:13 -57.548068 0.0059 BFGS: 737 16:41:14 -57.548352 0.0058 BFGS: 738 16:41:14 -57.548485 0.0056 BFGS: 739 16:41:14 -57.548521 0.0053 BFGS: 740 16:41:14 -57.548544 0.0049 BFGS: 741 16:41:14 -57.548594 0.0044 BFGS: 742 16:41:14 -57.548688 0.0039 BFGS: 743 16:41:14 -57.548835 0.0033 BFGS: 744 16:41:14 -57.548968 0.0033 BFGS: 745 16:41:14 -57.549024 0.0025 BFGS: 746 16:41:14 -57.549035 0.0021 BFGS: 747 16:41:14 -57.549038 0.0019 BFGS: 748 16:41:14 -57.549043 0.0018 BFGS: 749 16:41:15 -57.549053 0.0019 BFGS: 750 16:41:15 -57.549071 0.0017 BFGS: 751 16:41:15 -57.549096 0.0014 BFGS: 752 16:41:15 -57.549115 0.0011 BFGS: 753 16:41:15 -57.549122 0.0008 BFGS: 754 16:41:15 -57.549123 0.0009 BFGS: 755 16:41:15 -57.549124 0.0009 BFGS: 756 16:41:15 -57.549125 0.0009 BFGS: 757 16:41:15 -57.549127 0.0008 BFGS: 758 16:41:15 -57.549131 0.0010 BFGS: 759 16:41:15 -57.549138 0.0010 BFGS: 760 16:41:15 -57.549145 0.0007 BFGS: 761 16:41:16 -57.549148 0.0003 BFGS: 762 16:41:16 -57.549148 0.0001 BFGS: 763 16:41:16 -57.549148 0.0000 BFGS: 764 16:41:16 -57.549148 0.0000 BFGS: 765 16:41:16 -57.549148 0.0000 BFGS: 766 16:41:16 -57.549148 0.0000 BFGS: 767 16:41:16 -57.549148 0.0000 BFGS: 768 16:41:16 -57.549148 0.0000 BFGS: 769 16:41:16 -57.549148 0.0000 BFGS: 770 16:41:16 -57.549148 0.0000 BFGS: 771 16:41:16 -57.549148 0.0000 BFGS: 772 16:41:16 -57.549148 0.0000 BFGS: 773 16:41:17 -57.549148 0.0000 BFGS: 774 16:41:17 -57.549148 0.0000 BFGS: 775 16:41:17 -57.549148 0.0000 BFGS: 776 16:41:17 -57.549148 0.0000 Minimization converged after 776 steps. Maximum force component: 5.7303915813877734e-09 eV/Angstrom Maximum stress component: 2.4920313667142172e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs'] basis = [[6.64396850e-01 7.07160412e-35 2.40488659e-32] [3.35603150e-01 0.00000000e+00 5.00000000e-01] [1.64396850e-01 5.00000000e-01 0.00000000e+00] [8.35603150e-01 5.00000000e-01 5.00000000e-01] [4.59533507e-01 6.56086464e-01 9.63952581e-01] [5.40466493e-01 3.43913536e-01 4.63952581e-01] [5.40466493e-01 6.56086464e-01 5.36047419e-01] [4.59533507e-01 3.43913536e-01 3.60474193e-02] [9.59533507e-01 1.56086464e-01 9.63952581e-01] [4.04664926e-02 8.43913536e-01 4.63952581e-01] [4.04664926e-02 1.56086464e-01 5.36047419e-01] [9.59533507e-01 8.43913536e-01 3.60474193e-02] [1.96551106e-01 8.77989484e-01 9.57742342e-01] [8.03448894e-01 1.22010516e-01 4.57742342e-01] [8.03448894e-01 8.77989484e-01 5.42257658e-01] [1.96551106e-01 1.22010516e-01 4.22576580e-02] [6.96551106e-01 3.77989484e-01 9.57742342e-01] [3.03448894e-01 6.22010516e-01 4.57742342e-01] [3.03448894e-01 3.77989484e-01 5.42257658e-01] [6.96551106e-01 6.22010516e-01 4.22576580e-02] [4.11228431e-01 9.00694323e-01 8.74769092e-01] [5.88771569e-01 9.93056768e-02 3.74769092e-01] [5.88771569e-01 9.00694323e-01 6.25230908e-01] [4.11228431e-01 9.93056768e-02 1.25230908e-01] [9.11228431e-01 4.00694323e-01 8.74769092e-01] [8.87715689e-02 5.99305677e-01 3.74769092e-01] [8.87715689e-02 4.00694323e-01 6.25230908e-01] [9.11228431e-01 5.99305677e-01 1.25230908e-01] [9.56205788e-01 8.31077746e-01 8.88968728e-01] [4.37942119e-02 1.68922254e-01 3.88968728e-01] [4.37942119e-02 8.31077746e-01 6.11031272e-01] [9.56205788e-01 1.68922254e-01 1.11031272e-01] [4.56205788e-01 3.31077746e-01 8.88968728e-01] [5.43794212e-01 6.68922254e-01 3.88968728e-01] [5.43794212e-01 3.31077746e-01 6.11031272e-01] [4.56205788e-01 6.68922254e-01 1.11031272e-01] [7.05698756e-01 7.22791076e-02 8.85602713e-01] [2.94301244e-01 9.27720892e-01 3.85602713e-01] [2.94301244e-01 7.22791076e-02 6.14397287e-01] [7.05698756e-01 9.27720892e-01 1.14397287e-01] [2.05698756e-01 5.72279108e-01 8.85602713e-01] [7.94301244e-01 4.27720892e-01 3.85602713e-01] [7.94301244e-01 5.72279108e-01 6.14397287e-01] [2.05698756e-01 4.27720892e-01 1.14397287e-01] [6.61554129e-01 6.56483831e-01 8.76211638e-01] [3.38445871e-01 3.43516169e-01 3.76211638e-01] [3.38445871e-01 6.56483831e-01 6.23788362e-01] [6.61554129e-01 3.43516169e-01 1.23788362e-01] [1.61554129e-01 1.56483831e-01 8.76211638e-01] [8.38445871e-01 8.43516169e-01 3.76211638e-01] [8.38445871e-01 1.56483831e-01 6.23788362e-01] [1.61554129e-01 8.43516169e-01 1.23788362e-01] [3.82716330e-01 1.67352052e-01 7.92282036e-01] [6.17283670e-01 8.32647948e-01 2.92282036e-01] [6.17283670e-01 1.67352052e-01 7.07717964e-01] [3.82716330e-01 8.32647948e-01 2.07717964e-01] [8.82716330e-01 6.67352052e-01 7.92282036e-01] [1.17283670e-01 3.32647948e-01 2.92282036e-01] [1.17283670e-01 6.67352052e-01 7.07717964e-01] [8.82716330e-01 3.32647948e-01 2.07717964e-01] [6.20897062e-01 8.93503059e-01 7.87187358e-01] [3.79102938e-01 1.06496941e-01 2.87187358e-01] [3.79102938e-01 8.93503059e-01 7.12812642e-01] [6.20897062e-01 1.06496941e-01 2.12812642e-01] [1.20897062e-01 3.93503059e-01 7.87187358e-01] [8.79102938e-01 6.06496941e-01 2.87187358e-01] [8.79102938e-01 3.93503059e-01 7.12812642e-01] [1.20897062e-01 6.06496941e-01 2.12812642e-01] [4.05560274e-01 5.86041083e-01 7.95686953e-01] [5.94439726e-01 4.13958917e-01 2.95686953e-01] [5.94439726e-01 5.86041083e-01 7.04313047e-01] [4.05560274e-01 4.13958917e-01 2.04313047e-01] [9.05560274e-01 8.60410829e-02 7.95686953e-01] [9.44397263e-02 9.13958917e-01 2.95686953e-01] [9.44397263e-02 8.60410829e-02 7.04313047e-01] [9.05560274e-01 9.13958917e-01 2.04313047e-01] [1.68338271e-01 8.54623344e-01 8.01898007e-01] [8.31661729e-01 1.45376656e-01 3.01898007e-01] [8.31661729e-01 8.54623344e-01 6.98101993e-01] [1.68338271e-01 1.45376656e-01 1.98101993e-01] [6.68338271e-01 3.54623344e-01 8.01898007e-01] [3.31661729e-01 6.45376656e-01 3.01898007e-01] [3.31661729e-01 3.54623344e-01 6.98101993e-01] [6.68338271e-01 6.45376656e-01 1.98101993e-01]] cellpar = Cell([13.348875346365565, 10.317821412720752, 38.03189497207148]) forces = [[-1.00623084e-09 0.00000000e+00 -9.37558597e-31] [ 1.00623084e-09 0.00000000e+00 -9.37558597e-31] [-1.00623084e-09 0.00000000e+00 -4.68779298e-31] [ 1.00623084e-09 0.00000000e+00 -9.37558597e-31] [-5.10760402e-10 2.48545650e-09 -5.88093498e-10] [ 5.10760402e-10 -2.48545650e-09 -5.88093498e-10] [ 5.10760402e-10 2.48545650e-09 5.88093498e-10] [-5.10760402e-10 -2.48545650e-09 5.88093498e-10] [-5.10760402e-10 2.48545650e-09 -5.88093498e-10] [ 5.10760402e-10 -2.48545650e-09 -5.88093498e-10] [ 5.10760402e-10 2.48545650e-09 5.88093498e-10] [-5.10760402e-10 -2.48545650e-09 5.88093498e-10] [ 4.37023472e-09 2.64195876e-09 9.56043858e-10] [-4.37023472e-09 -2.64195876e-09 9.56043858e-10] [-4.37023472e-09 2.64195876e-09 -9.56043858e-10] [ 4.37023472e-09 -2.64195876e-09 -9.56043858e-10] [ 4.37023472e-09 2.64195876e-09 9.56043858e-10] [-4.37023472e-09 -2.64195876e-09 9.56043858e-10] [-4.37023472e-09 2.64195876e-09 -9.56043858e-10] [ 4.37023472e-09 -2.64195876e-09 -9.56043858e-10] [-1.56676995e-09 1.13788436e-09 1.88497997e-09] [ 1.56676995e-09 -1.13788436e-09 1.88497997e-09] [ 1.56676995e-09 1.13788436e-09 -1.88497997e-09] [-1.56676995e-09 -1.13788436e-09 -1.88497997e-09] [-1.56676995e-09 1.13788436e-09 1.88497997e-09] [ 1.56676995e-09 -1.13788436e-09 1.88497997e-09] [ 1.56676995e-09 1.13788436e-09 -1.88497997e-09] [-1.56676995e-09 -1.13788436e-09 -1.88497997e-09] [ 1.00875226e-09 -1.76746534e-09 -1.74399969e-09] [-1.00875226e-09 1.76746534e-09 -1.74399969e-09] [-1.00875226e-09 -1.76746534e-09 1.74399969e-09] [ 1.00875226e-09 1.76746534e-09 1.74399969e-09] [ 1.00875226e-09 -1.76746534e-09 -1.74399969e-09] [-1.00875226e-09 1.76746534e-09 -1.74399969e-09] [-1.00875226e-09 -1.76746534e-09 1.74399969e-09] [ 1.00875226e-09 1.76746534e-09 1.74399969e-09] [-4.77922247e-10 3.20940116e-09 2.23025140e-11] [ 4.77922247e-10 -3.20940116e-09 2.23025140e-11] [ 4.77922247e-10 3.20940116e-09 -2.23025140e-11] [-4.77922247e-10 -3.20940116e-09 -2.23025140e-11] [-4.77922247e-10 3.20940116e-09 2.23025140e-11] [ 4.77922247e-10 -3.20940116e-09 2.23025140e-11] [ 4.77922247e-10 3.20940116e-09 -2.23025140e-11] [-4.77922247e-10 -3.20940116e-09 -2.23025140e-11] [-1.90465525e-09 3.46631749e-09 1.64882321e-09] [ 1.90465525e-09 -3.46631749e-09 1.64882321e-09] [ 1.90465525e-09 3.46631749e-09 -1.64882321e-09] [-1.90465525e-09 -3.46631749e-09 -1.64882321e-09] [-1.90465525e-09 3.46631749e-09 1.64882321e-09] [ 1.90465525e-09 -3.46631749e-09 1.64882321e-09] [ 1.90465525e-09 3.46631749e-09 -1.64882321e-09] [-1.90465525e-09 -3.46631749e-09 -1.64882321e-09] [-1.33404942e-09 -4.29436600e-09 5.73039158e-09] [ 1.33404942e-09 4.29436600e-09 5.73039158e-09] [ 1.33404942e-09 -4.29436600e-09 -5.73039158e-09] [-1.33404942e-09 4.29436600e-09 -5.73039158e-09] [-1.33404942e-09 -4.29436600e-09 5.73039158e-09] [ 1.33404942e-09 4.29436600e-09 5.73039158e-09] [ 1.33404942e-09 -4.29436600e-09 -5.73039158e-09] [-1.33404942e-09 4.29436600e-09 -5.73039158e-09] [ 5.52742768e-09 1.02693490e-09 2.87745115e-09] [-5.52742768e-09 -1.02693490e-09 2.87745115e-09] [-5.52742768e-09 1.02693490e-09 -2.87745115e-09] [ 5.52742768e-09 -1.02693490e-09 -2.87745115e-09] [ 5.52742768e-09 1.02693490e-09 2.87745115e-09] [-5.52742768e-09 -1.02693490e-09 2.87745115e-09] [-5.52742768e-09 1.02693490e-09 -2.87745115e-09] [ 5.52742768e-09 -1.02693490e-09 -2.87745115e-09] [-2.58616470e-09 -3.58809698e-09 9.32308327e-10] [ 2.58616470e-09 3.58809698e-09 9.32308327e-10] [ 2.58616470e-09 -3.58809698e-09 -9.32308327e-10] [-2.58616470e-09 3.58809698e-09 -9.32308327e-10] [-2.58616470e-09 -3.58809698e-09 9.32308327e-10] [ 2.58616470e-09 3.58809698e-09 9.32308327e-10] [ 2.58616470e-09 -3.58809698e-09 -9.32308327e-10] [-2.58616470e-09 3.58809698e-09 -9.32308327e-10] [-4.68360036e-10 -6.50757122e-10 -5.20116847e-11] [ 4.68360036e-10 6.50757122e-10 -5.20116847e-11] [ 4.68360036e-10 -6.50757122e-10 5.20116847e-11] [-4.68360036e-10 6.50757122e-10 5.20116847e-11] [-4.68360036e-10 -6.50757122e-10 -5.20116847e-11] [ 4.68360036e-10 6.50757122e-10 -5.20116847e-11] [ 4.68360036e-10 -6.50757122e-10 5.20116847e-11] [-4.68360036e-10 6.50757122e-10 5.20116847e-11]] stress = [ 4.09168550e-12 -2.42970697e-11 -2.49203137e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.6851089106550573 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0