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 09:41:21 -8.372304 0.598667 BFGS: 1 09:41:22 -8.387849 0.599508 BFGS: 2 09:41:22 -8.479049 0.604423 BFGS: 3 09:41:22 -8.570810 0.609334 BFGS: 4 09:41:22 -8.663136 0.614241 BFGS: 5 09:41:22 -8.756029 0.619144 BFGS: 6 09:41:23 -8.849491 0.624043 BFGS: 7 09:41:23 -8.943520 0.628935 BFGS: 8 09:41:23 -9.038118 0.633822 BFGS: 9 09:41:24 -9.133283 0.638702 BFGS: 10 09:41:24 -9.229013 0.643575 BFGS: 11 09:41:25 -9.325307 0.648440 BFGS: 12 09:41:26 -9.422162 0.653296 BFGS: 13 09:41:27 -9.519574 0.658144 BFGS: 14 09:41:27 -9.617541 0.662982 BFGS: 15 09:41:28 -9.716059 0.667809 BFGS: 16 09:41:28 -9.815123 0.672627 BFGS: 17 09:41:29 -9.914730 0.677432 BFGS: 18 09:41:29 -10.014875 0.682226 BFGS: 19 09:41:30 -10.115552 0.687008 BFGS: 20 09:41:31 -10.216757 0.691776 BFGS: 21 09:41:32 -10.318485 0.696531 BFGS: 22 09:41:32 -10.420731 0.701272 BFGS: 23 09:41:33 -10.523489 0.705999 BFGS: 24 09:41:33 -10.626753 0.710710 BFGS: 25 09:41:34 -10.730519 0.715406 BFGS: 26 09:41:35 -10.834780 0.720085 BFGS: 27 09:41:35 -10.939531 0.724747 BFGS: 28 09:41:36 -11.044766 0.729393 BFGS: 29 09:41:36 -11.150480 0.734021 BFGS: 30 09:41:37 -11.256666 0.738630 BFGS: 31 09:41:37 -11.363321 0.743221 BFGS: 32 09:41:38 -11.470436 0.747793 BFGS: 33 09:41:39 -11.578009 0.752345 BFGS: 34 09:41:40 -11.686032 0.756876 BFGS: 35 09:41:41 -11.794501 0.761388 BFGS: 36 09:41:42 -11.903410 0.765878 BFGS: 37 09:41:43 -12.012754 0.770347 BFGS: 38 09:41:43 -12.122529 0.774794 BFGS: 39 09:41:44 -12.232730 0.779219 BFGS: 40 09:41:46 -12.343351 0.783621 BFGS: 41 09:41:47 -12.454389 0.788000 BFGS: 42 09:41:48 -12.565839 0.792355 BFGS: 43 09:41:49 -12.677696 0.796687 BFGS: 44 09:41:50 -12.789957 0.800994 BFGS: 45 09:41:51 -12.902618 0.805277 BFGS: 46 09:41:52 -13.015676 0.809535 BFGS: 47 09:41:52 -13.129126 0.813767 BFGS: 48 09:41:53 -13.242965 0.817974 BFGS: 49 09:41:54 -13.357191 0.822154 BFGS: 50 09:41:55 -13.471808 0.826309 BFGS: 51 09:41:55 -13.586829 0.830436 BFGS: 52 09:41:56 -13.702267 0.834537 BFGS: 53 09:41:57 -13.818087 0.838610 BFGS: 54 09:41:57 -13.934286 0.842656 BFGS: 55 09:41:57 -14.050862 0.846674 BFGS: 56 09:41:58 -14.167813 0.850663 BFGS: 57 09:41:59 -14.285138 0.854624 BFGS: 58 09:41:59 -14.402836 0.858556 BFGS: 59 09:42:00 -14.520907 0.862458 BFGS: 60 09:42:00 -14.639349 0.866332 BFGS: 61 09:42:00 -14.758162 0.870175 BFGS: 62 09:42:00 -14.877346 0.873989 BFGS: 63 09:42:00 -14.996900 0.877772 BFGS: 64 09:42:00 -15.116824 0.881511 BFGS: 65 09:42:00 -15.237136 0.885498 BFGS: 66 09:42:00 -15.357829 0.889189 BFGS: 67 09:42:00 -15.478892 0.892863 BFGS: 68 09:42:01 -15.600332 0.896612 BFGS: 69 09:42:01 -15.722201 0.900335 BFGS: 70 09:42:01 -15.844447 0.903923 BFGS: 71 09:42:01 -15.967066 0.907476 BFGS: 72 09:42:01 -16.090060 0.910997 BFGS: 73 09:42:01 -16.213427 0.914486 BFGS: 74 09:42:01 -16.337168 0.917941 BFGS: 75 09:42:01 -16.461281 0.921364 BFGS: 76 09:42:02 -16.585767 0.924754 BFGS: 77 09:42:02 -16.710624 0.928111 BFGS: 78 09:42:02 -16.835852 0.931433 BFGS: 79 09:42:02 -16.961448 0.934722 BFGS: 80 09:42:02 -17.087412 0.937976 BFGS: 81 09:42:02 -17.213742 0.941196 BFGS: 82 09:42:03 -17.340435 0.944381 BFGS: 83 09:42:03 -17.467489 0.947530 BFGS: 84 09:42:03 -17.594901 0.950627 BFGS: 85 09:42:03 -17.722683 0.953971 BFGS: 86 09:42:03 -17.850829 0.957009 BFGS: 87 09:42:03 -17.979322 0.960026 BFGS: 88 09:42:03 -18.108160 0.963007 BFGS: 89 09:42:03 -18.237336 0.965952 BFGS: 90 09:42:03 -18.366847 0.968860 BFGS: 91 09:42:04 -18.496686 0.971730 BFGS: 92 09:42:04 -18.626848 0.974564 BFGS: 93 09:42:04 -18.757327 0.977360 BFGS: 94 09:42:04 -18.888117 0.980118 BFGS: 95 09:42:04 -19.019210 0.982839 BFGS: 96 09:42:04 -19.150599 0.985521 BFGS: 97 09:42:04 -19.282278 0.988165 BFGS: 98 09:42:04 -19.414238 0.990767 BFGS: 99 09:42:04 -19.546476 0.993432 BFGS: 100 09:42:05 -19.678989 0.995977 BFGS: 101 09:42:05 -19.811761 0.998469 BFGS: 102 09:42:05 -19.944781 1.000922 BFGS: 103 09:42:05 -20.078043 1.003336 BFGS: 104 09:42:05 -20.211537 1.005710 BFGS: 105 09:42:05 -20.345255 1.008045 BFGS: 106 09:42:05 -20.479188 1.010340 BFGS: 107 09:42:05 -20.613328 1.012595 BFGS: 108 09:42:05 -20.747666 1.014811 BFGS: 109 09:42:05 -20.882193 1.016987 BFGS: 110 09:42:06 -21.016902 1.019123 BFGS: 111 09:42:06 -21.151783 1.021224 BFGS: 112 09:42:06 -21.286831 1.023365 BFGS: 113 09:42:06 -21.422056 1.025523 BFGS: 114 09:42:06 -21.557433 1.027544 BFGS: 115 09:42:06 -21.692951 1.029523 BFGS: 116 09:42:06 -21.828601 1.031459 BFGS: 117 09:42:06 -21.964379 1.033339 BFGS: 118 09:42:06 -22.100291 1.035378 BFGS: 119 09:42:07 -22.236321 1.037181 BFGS: 120 09:42:07 -22.372468 1.038947 BFGS: 121 09:42:07 -22.508727 1.040678 BFGS: 122 09:42:07 -22.645136 1.042555 BFGS: 123 09:42:07 -22.781695 1.044227 BFGS: 124 09:42:07 -22.918387 1.045865 BFGS: 125 09:42:07 -23.055200 1.047472 BFGS: 126 09:42:07 -23.192140 1.049050 BFGS: 127 09:42:07 -23.329220 1.050602 BFGS: 128 09:42:08 -23.466456 1.052132 BFGS: 129 09:42:08 -23.603870 1.053643 BFGS: 130 09:42:08 -23.741493 1.055142 BFGS: 131 09:42:08 -23.879363 1.056634 BFGS: 132 09:42:08 -24.017525 1.058127 BFGS: 133 09:42:08 -24.156032 1.059627 BFGS: 134 09:42:08 -24.294943 1.061144 BFGS: 135 09:42:08 -24.434319 1.062683 BFGS: 136 09:42:08 -24.574220 1.064253 BFGS: 137 09:42:09 -24.714707 1.065805 BFGS: 138 09:42:09 -24.855863 1.067400 BFGS: 139 09:42:09 -24.997735 1.069097 BFGS: 140 09:42:09 -25.140328 1.070827 BFGS: 141 09:42:09 -25.283671 1.072597 BFGS: 142 09:42:09 -25.427782 1.074403 BFGS: 143 09:42:09 -25.572670 1.076243 BFGS: 144 09:42:09 -25.718337 1.078112 BFGS: 145 09:42:09 -25.864777 1.080003 BFGS: 146 09:42:09 -26.011982 1.081913 BFGS: 147 09:42:09 -26.159938 1.083835 BFGS: 148 09:42:10 -26.308630 1.085763 BFGS: 149 09:42:10 -26.458040 1.087676 BFGS: 150 09:42:10 -26.608157 1.089818 BFGS: 151 09:42:10 -26.759030 1.091813 BFGS: 152 09:42:10 -26.910585 1.093846 BFGS: 153 09:42:10 -27.062791 1.095738 BFGS: 154 09:42:10 -27.215624 1.097608 BFGS: 155 09:42:10 -27.369069 1.099446 BFGS: 156 09:42:10 -27.523108 1.101250 BFGS: 157 09:42:10 -27.677726 1.103014 BFGS: 158 09:42:11 -27.832909 1.104735 BFGS: 159 09:42:11 -27.988644 1.106410 BFGS: 160 09:42:11 -28.144917 1.108033 BFGS: 161 09:42:11 -28.301718 1.109603 BFGS: 162 09:42:11 -28.459038 1.111116 BFGS: 163 09:42:11 -28.616868 1.112568 BFGS: 164 09:42:11 -28.775201 1.113957 BFGS: 165 09:42:11 -28.934034 1.115281 BFGS: 166 09:42:11 -29.093366 1.116536 BFGS: 167 09:42:11 -29.253198 1.117721 BFGS: 168 09:42:11 -29.413538 1.118833 BFGS: 169 09:42:12 -29.574397 1.119871 BFGS: 170 09:42:12 -29.735797 1.120833 BFGS: 171 09:42:12 -29.897767 1.121718 BFGS: 172 09:42:12 -30.060353 1.122526 BFGS: 173 09:42:12 -30.223618 1.123258 BFGS: 174 09:42:12 -30.387653 1.123915 BFGS: 175 09:42:12 -30.552580 1.124500 BFGS: 176 09:42:12 -30.718561 1.125016 BFGS: 177 09:42:12 -30.885802 1.125470 BFGS: 178 09:42:12 -31.054546 1.125867 BFGS: 179 09:42:13 -31.225053 1.126211 BFGS: 180 09:42:13 -31.397575 1.126507 BFGS: 181 09:42:13 -31.572318 1.126753 BFGS: 182 09:42:13 -31.749405 1.126945 BFGS: 183 09:42:13 -31.928865 1.127075 BFGS: 184 09:42:13 -32.110628 1.127129 BFGS: 185 09:42:13 -32.294546 1.127092 BFGS: 186 09:42:13 -32.480435 1.126951 BFGS: 187 09:42:13 -32.668192 1.126696 BFGS: 188 09:42:13 -32.856413 1.126264 BFGS: 189 09:42:14 -33.044529 1.125567 BFGS: 190 09:42:14 -33.232071 1.124584 BFGS: 191 09:42:14 -33.418579 1.123567 BFGS: 192 09:42:14 -33.603423 1.122322 BFGS: 193 09:42:14 -33.786223 1.120865 BFGS: 194 09:42:14 -33.966661 1.119200 BFGS: 195 09:42:14 -34.144495 1.117337 BFGS: 196 09:42:14 -34.319556 1.115286 BFGS: 197 09:42:14 -34.491742 1.113058 BFGS: 198 09:42:14 -34.661009 1.110665 BFGS: 199 09:42:15 -34.827364 1.108119 BFGS: 200 09:42:15 -34.990849 1.105432 BFGS: 201 09:42:15 -35.151541 1.102614 BFGS: 202 09:42:15 -35.309534 1.099674 BFGS: 203 09:42:15 -35.464937 1.096622 BFGS: 204 09:42:15 -35.617870 1.093464 BFGS: 205 09:42:15 -35.768498 1.090209 BFGS: 206 09:42:15 -35.916965 1.086860 BFGS: 207 09:42:15 -36.063294 1.083422 BFGS: 208 09:42:15 -36.207603 1.079902 BFGS: 209 09:42:15 -36.350005 1.076301 BFGS: 210 09:42:16 -36.490605 1.072623 BFGS: 211 09:42:16 -36.629502 1.068870 BFGS: 212 09:42:16 -36.766784 1.065044 BFGS: 213 09:42:16 -36.902535 1.061147 BFGS: 214 09:42:16 -37.036829 1.057180 BFGS: 215 09:42:16 -37.169734 1.053145 BFGS: 216 09:42:16 -37.301315 1.049041 BFGS: 217 09:42:16 -37.431627 1.044870 BFGS: 218 09:42:16 -37.560721 1.040623 BFGS: 219 09:42:16 -37.688670 1.036506 BFGS: 220 09:42:17 -37.815433 1.032136 BFGS: 221 09:42:17 -37.941120 1.027792 BFGS: 222 09:42:17 -38.065853 1.023347 BFGS: 223 09:42:17 -38.189542 1.018972 BFGS: 224 09:42:17 -38.312186 1.014374 BFGS: 225 09:42:17 -38.433866 1.009699 BFGS: 226 09:42:17 -38.554614 1.004956 BFGS: 227 09:42:17 -38.674453 1.000148 BFGS: 228 09:42:17 -38.793411 0.995275 BFGS: 229 09:42:17 -38.911516 0.990336 BFGS: 230 09:42:18 -39.028771 0.985331 BFGS: 231 09:42:18 -39.145197 0.980260 BFGS: 232 09:42:18 -39.260811 0.975122 BFGS: 233 09:42:18 -39.375629 0.969918 BFGS: 234 09:42:18 -39.489666 0.964648 BFGS: 235 09:42:18 -39.602936 0.959310 BFGS: 236 09:42:18 -39.715451 0.953906 BFGS: 237 09:42:18 -39.827226 0.948434 BFGS: 238 09:42:18 -39.938271 0.942894 BFGS: 239 09:42:18 -40.048600 0.937287 BFGS: 240 09:42:18 -40.158223 0.931611 BFGS: 241 09:42:19 -40.267152 0.925867 BFGS: 242 09:42:19 -40.375396 0.920055 BFGS: 243 09:42:19 -40.482967 0.914173 BFGS: 244 09:42:19 -40.589874 0.908221 BFGS: 245 09:42:19 -40.696127 0.902200 BFGS: 246 09:42:19 -40.801735 0.896108 BFGS: 247 09:42:19 -40.906706 0.889944 BFGS: 248 09:42:19 -41.011053 0.883826 BFGS: 249 09:42:19 -41.114741 0.877622 BFGS: 250 09:42:20 -41.217784 0.871253 BFGS: 251 09:42:20 -41.320246 0.864810 BFGS: 252 09:42:20 -41.422125 0.858295 BFGS: 253 09:42:20 -41.523433 0.851705 BFGS: 254 09:42:20 -41.624129 0.845042 BFGS: 255 09:42:20 -41.724252 0.838303 BFGS: 256 09:42:20 -41.823828 0.831489 BFGS: 257 09:42:20 -41.922857 0.824598 BFGS: 258 09:42:20 -42.021340 0.817630 BFGS: 259 09:42:20 -42.119280 0.810584 BFGS: 260 09:42:21 -42.216682 0.803460 BFGS: 261 09:42:21 -42.313550 0.796256 BFGS: 262 09:42:21 -42.409888 0.788972 BFGS: 263 09:42:21 -42.505702 0.781607 BFGS: 264 09:42:21 -42.600997 0.774160 BFGS: 265 09:42:21 -42.695777 0.766631 BFGS: 266 09:42:21 -42.790048 0.759019 BFGS: 267 09:42:21 -42.883813 0.751322 BFGS: 268 09:42:21 -42.977079 0.743541 BFGS: 269 09:42:21 -43.069849 0.735673 BFGS: 270 09:42:21 -43.162127 0.727719 BFGS: 271 09:42:22 -43.253920 0.719678 BFGS: 272 09:42:22 -43.345230 0.711548 BFGS: 273 09:42:22 -43.436063 0.703329 BFGS: 274 09:42:22 -43.526423 0.695019 BFGS: 275 09:42:22 -43.616313 0.686618 BFGS: 276 09:42:22 -43.705740 0.678125 BFGS: 277 09:42:22 -43.794705 0.669539 BFGS: 278 09:42:22 -43.883215 0.660858 BFGS: 279 09:42:22 -43.971274 0.652083 BFGS: 280 09:42:22 -44.058885 0.643212 BFGS: 281 09:42:23 -44.146052 0.634243 BFGS: 282 09:42:23 -44.232782 0.625177 BFGS: 283 09:42:23 -44.319077 0.616011 BFGS: 284 09:42:23 -44.404942 0.606746 BFGS: 285 09:42:23 -44.490382 0.597379 BFGS: 286 09:42:23 -44.575401 0.587911 BFGS: 287 09:42:23 -44.660005 0.578339 BFGS: 288 09:42:23 -44.744197 0.568663 BFGS: 289 09:42:23 -44.827983 0.558883 BFGS: 290 09:42:23 -44.911367 0.548996 BFGS: 291 09:42:23 -44.994356 0.539001 BFGS: 292 09:42:24 -45.076953 0.528899 BFGS: 293 09:42:24 -45.159165 0.522463 BFGS: 294 09:42:24 -45.240997 0.516476 BFGS: 295 09:42:24 -45.322469 0.510772 BFGS: 296 09:42:24 -45.403568 0.504734 BFGS: 297 09:42:24 -45.484317 0.498676 BFGS: 298 09:42:24 -45.564717 0.492583 BFGS: 299 09:42:24 -45.644772 0.486456 BFGS: 300 09:42:24 -45.724487 0.480293 BFGS: 301 09:42:24 -45.803869 0.474094 BFGS: 302 09:42:24 -45.882925 0.467859 BFGS: 303 09:42:25 -45.961662 0.461588 BFGS: 304 09:42:25 -46.040087 0.455281 BFGS: 305 09:42:25 -46.118209 0.448936 BFGS: 306 09:42:25 -46.196036 0.442554 BFGS: 307 09:42:25 -46.273582 0.436148 BFGS: 308 09:42:25 -46.350856 0.429694 BFGS: 309 09:42:25 -46.427863 0.423331 BFGS: 310 09:42:25 -46.504629 0.417178 BFGS: 311 09:42:25 -46.581127 0.410627 BFGS: 312 09:42:25 -46.657404 0.404033 BFGS: 313 09:42:25 -46.733463 0.397401 BFGS: 314 09:42:26 -46.809310 0.390729 BFGS: 315 09:42:26 -46.884955 0.384018 BFGS: 316 09:42:26 -46.960409 0.377267 BFGS: 317 09:42:26 -47.035684 0.370476 BFGS: 318 09:42:26 -47.110792 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0.084598 BFGS: 676 09:43:00 -57.467142 0.083287 BFGS: 677 09:43:00 -57.472398 0.081581 BFGS: 678 09:43:00 -57.476994 0.079749 BFGS: 679 09:43:00 -57.481126 0.077686 BFGS: 680 09:43:00 -57.484682 0.075486 BFGS: 681 09:43:00 -57.487731 0.073082 BFGS: 682 09:43:00 -57.490280 0.070497 BFGS: 683 09:43:00 -57.492428 0.067654 BFGS: 684 09:43:00 -57.494335 0.064481 BFGS: 685 09:43:00 -57.496349 0.060739 BFGS: 686 09:43:00 -57.499156 0.055909 BFGS: 687 09:43:01 -57.503749 0.049271 BFGS: 688 09:43:01 -57.509471 0.043028 BFGS: 689 09:43:01 -57.513297 0.041158 BFGS: 690 09:43:01 -57.515125 0.041779 BFGS: 691 09:43:01 -57.516338 0.043030 BFGS: 692 09:43:01 -57.517356 0.043639 BFGS: 693 09:43:01 -57.519851 0.042981 BFGS: 694 09:43:01 -57.524397 0.038200 BFGS: 695 09:43:01 -57.529465 0.029394 BFGS: 696 09:43:01 -57.533069 0.021788 BFGS: 697 09:43:01 -57.535527 0.023795 BFGS: 698 09:43:01 -57.536734 0.024768 BFGS: 699 09:43:02 -57.537013 0.024537 BFGS: 700 09:43:02 -57.537399 0.023678 BFGS: 701 09:43:02 -57.538071 0.021981 BFGS: 702 09:43:02 -57.539136 0.019007 BFGS: 703 09:43:02 -57.540555 0.015095 BFGS: 704 09:43:02 -57.541952 0.011826 BFGS: 705 09:43:02 -57.542899 0.011740 BFGS: 706 09:43:02 -57.543333 0.012474 BFGS: 707 09:43:02 -57.543506 0.011302 BFGS: 708 09:43:02 -57.543632 0.011579 BFGS: 709 09:43:02 -57.543832 0.011332 BFGS: 710 09:43:03 -57.544192 0.010762 BFGS: 711 09:43:03 -57.544714 0.009081 BFGS: 712 09:43:03 -57.545169 0.008187 BFGS: 713 09:43:03 -57.545364 0.007989 BFGS: 714 09:43:03 -57.545418 0.007929 BFGS: 715 09:43:03 -57.545458 0.007886 BFGS: 716 09:43:03 -57.545540 0.007797 BFGS: 717 09:43:03 -57.545693 0.007589 BFGS: 718 09:43:03 -57.545966 0.008249 BFGS: 719 09:43:03 -57.546327 0.008432 BFGS: 720 09:43:03 -57.546628 0.006000 BFGS: 721 09:43:03 -57.546760 0.005772 BFGS: 722 09:43:04 -57.546799 0.005792 BFGS: 723 09:43:04 -57.546818 0.005837 BFGS: 724 09:43:04 -57.546845 0.005897 BFGS: 725 09:43:04 -57.546893 0.005958 BFGS: 726 09:43:04 -57.546983 0.006039 BFGS: 727 09:43:04 -57.547125 0.006099 BFGS: 728 09:43:04 -57.547279 0.006112 BFGS: 729 09:43:04 -57.547369 0.006038 BFGS: 730 09:43:04 -57.547399 0.005967 BFGS: 731 09:43:04 -57.547413 0.005894 BFGS: 732 09:43:04 -57.547434 0.005773 BFGS: 733 09:43:05 -57.547479 0.005484 BFGS: 734 09:43:05 -57.547575 0.005145 BFGS: 735 09:43:05 -57.547768 0.005750 BFGS: 736 09:43:05 -57.548068 0.005917 BFGS: 737 09:43:05 -57.548352 0.005784 BFGS: 738 09:43:05 -57.548485 0.005648 BFGS: 739 09:43:05 -57.548521 0.005274 BFGS: 740 09:43:05 -57.548544 0.004857 BFGS: 741 09:43:05 -57.548594 0.004432 BFGS: 742 09:43:05 -57.548688 0.003915 BFGS: 743 09:43:05 -57.548835 0.003273 BFGS: 744 09:43:05 -57.548968 0.003311 BFGS: 745 09:43:06 -57.549024 0.002540 BFGS: 746 09:43:06 -57.549035 0.002079 BFGS: 747 09:43:06 -57.549038 0.001925 BFGS: 748 09:43:06 -57.549043 0.001845 BFGS: 749 09:43:06 -57.549053 0.001885 BFGS: 750 09:43:06 -57.549071 0.001748 BFGS: 751 09:43:06 -57.549096 0.001400 BFGS: 752 09:43:06 -57.549115 0.001149 BFGS: 753 09:43:06 -57.549122 0.000820 BFGS: 754 09:43:06 -57.549123 0.000863 BFGS: 755 09:43:06 -57.549124 0.000866 BFGS: 756 09:43:07 -57.549125 0.000852 BFGS: 757 09:43:07 -57.549127 0.000815 BFGS: 758 09:43:07 -57.549131 0.000953 BFGS: 759 09:43:07 -57.549138 0.000973 BFGS: 760 09:43:07 -57.549145 0.000670 BFGS: 761 09:43:07 -57.549148 0.000273 BFGS: 762 09:43:07 -57.549148 0.000073 BFGS: 763 09:43:07 -57.549148 0.000031 BFGS: 764 09:43:07 -57.549148 0.000011 BFGS: 765 09:43:07 -57.549148 0.000004 BFGS: 766 09:43:07 -57.549148 0.000002 BFGS: 767 09:43:08 -57.549148 0.000002 BFGS: 768 09:43:08 -57.549148 0.000001 BFGS: 769 09:43:08 -57.549148 0.000001 BFGS: 770 09:43:08 -57.549148 0.000002 BFGS: 771 09:43:08 -57.549148 0.000001 BFGS: 772 09:43:08 -57.549148 0.000001 BFGS: 773 09:43:08 -57.549148 0.000001 BFGS: 774 09:43:08 -57.549148 0.000000 BFGS: 775 09:43:08 -57.549148 0.000000 BFGS: 776 09:43:08 -57.549148 0.000000 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