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: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cs__MO_256406354561_004 ==== 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 16:50:51 -58.260061 0.061173 BFGS: 1 16:50:51 -58.260325 0.061142 BFGS: 2 16:50:52 -58.273401 0.060230 BFGS: 3 16:50:52 -58.282684 0.059168 BFGS: 4 16:50:52 -58.288338 0.057576 BFGS: 5 16:50:53 -58.290809 0.056893 BFGS: 6 16:50:53 -58.291359 0.056533 BFGS: 7 16:50:54 -58.292945 0.055871 BFGS: 8 16:50:54 -58.295860 0.054223 BFGS: 9 16:50:54 -58.299735 0.052701 BFGS: 10 16:50:55 -58.304543 0.051024 BFGS: 11 16:50:55 -58.310057 0.049126 BFGS: 12 16:50:56 -58.316121 0.047463 BFGS: 13 16:50:56 -58.322349 0.045766 BFGS: 14 16:50:56 -58.328602 0.043758 BFGS: 15 16:50:56 -58.334667 0.042167 BFGS: 16 16:50:56 -58.339986 0.040123 BFGS: 17 16:50:56 -58.344543 0.038487 BFGS: 18 16:50:56 -58.347991 0.036423 BFGS: 19 16:50:56 -58.350112 0.034612 BFGS: 20 16:50:57 -58.350723 0.033505 BFGS: 21 16:50:57 -58.350996 0.033233 BFGS: 22 16:50:57 -58.352520 0.032378 BFGS: 23 16:50:57 -58.354921 0.031586 BFGS: 24 16:50:57 -58.360056 0.029990 BFGS: 25 16:50:57 -58.365728 0.028437 BFGS: 26 16:50:57 -58.370271 0.026918 BFGS: 27 16:50:57 -58.374012 0.025894 BFGS: 28 16:50:57 -58.376891 0.024460 BFGS: 29 16:50:58 -58.379264 0.022899 BFGS: 30 16:50:58 -58.381132 0.021189 BFGS: 31 16:50:58 -58.382524 0.019491 BFGS: 32 16:50:58 -58.383490 0.017887 BFGS: 33 16:50:58 -58.384117 0.017046 BFGS: 34 16:50:58 -58.384480 0.017115 BFGS: 35 16:50:59 -58.384763 0.017324 BFGS: 36 16:50:59 -58.385359 0.016603 BFGS: 37 16:50:59 -58.386418 0.014888 BFGS: 38 16:51:00 -58.388134 0.011665 BFGS: 39 16:51:00 -58.390411 0.008964 BFGS: 40 16:51:01 -58.391692 0.008959 BFGS: 41 16:51:01 -58.392113 0.010153 BFGS: 42 16:51:01 -58.392238 0.011190 BFGS: 43 16:51:01 -58.392282 0.011019 BFGS: 44 16:51:01 -58.392345 0.011816 BFGS: 45 16:51:02 -58.392434 0.011723 BFGS: 46 16:51:02 -58.393454 0.010095 BFGS: 47 16:51:03 -58.394070 0.008430 BFGS: 48 16:51:03 -58.394388 0.007386 BFGS: 49 16:51:04 -58.394533 0.007245 BFGS: 50 16:51:04 -58.394581 0.007319 BFGS: 51 16:51:04 -58.394617 0.007585 BFGS: 52 16:51:04 -58.394668 0.008344 BFGS: 53 16:51:04 -58.394738 0.008323 BFGS: 54 16:51:05 -58.395800 0.006501 BFGS: 55 16:51:05 -58.395986 0.005781 BFGS: 56 16:51:05 -58.396044 0.005152 BFGS: 57 16:51:05 -58.396056 0.005278 BFGS: 58 16:51:05 -58.396074 0.005310 BFGS: 59 16:51:05 -58.396106 0.005347 BFGS: 60 16:51:05 -58.396191 0.005380 BFGS: 61 16:51:06 -58.396356 0.005085 BFGS: 62 16:51:06 -58.396614 0.005065 BFGS: 63 16:51:06 -58.396818 0.004752 BFGS: 64 16:51:06 -58.396902 0.004563 BFGS: 65 16:51:06 -58.396913 0.004543 BFGS: 66 16:51:06 -58.396918 0.004544 BFGS: 67 16:51:07 -58.396931 0.004546 BFGS: 68 16:51:07 -58.396960 0.004538 BFGS: 69 16:51:07 -58.397021 0.004498 BFGS: 70 16:51:07 -58.397114 0.004678 BFGS: 71 16:51:07 -58.397192 0.004445 BFGS: 72 16:51:07 -58.397220 0.004452 BFGS: 73 16:51:07 -58.397228 0.004448 BFGS: 74 16:51:08 -58.397233 0.004443 BFGS: 75 16:51:08 -58.397251 0.004422 BFGS: 76 16:51:08 -58.397288 0.004374 BFGS: 77 16:51:08 -58.397368 0.004261 BFGS: 78 16:51:08 -58.397485 0.004340 BFGS: 79 16:51:08 -58.397583 0.003796 BFGS: 80 16:51:09 -58.397616 0.003924 BFGS: 81 16:51:09 -58.397626 0.004091 BFGS: 82 16:51:10 -58.397629 0.004054 BFGS: 83 16:51:10 -58.397644 0.003911 BFGS: 84 16:51:10 -58.397669 0.003769 BFGS: 85 16:51:10 -58.397714 0.003485 BFGS: 86 16:51:10 -58.397759 0.003952 BFGS: 87 16:51:10 -58.397842 0.002965 BFGS: 88 16:51:10 -58.397876 0.003373 BFGS: 89 16:51:11 -58.397888 0.003817 BFGS: 90 16:51:11 -58.397892 0.003822 BFGS: 91 16:51:11 -58.397901 0.003796 BFGS: 92 16:51:11 -58.397914 0.003752 BFGS: 93 16:51:11 -58.397953 0.003603 BFGS: 94 16:51:11 -58.398019 0.003325 BFGS: 95 16:51:11 -58.398102 0.002926 BFGS: 96 16:51:11 -58.398151 0.002676 BFGS: 97 16:51:11 -58.398163 0.002657 BFGS: 98 16:51:12 -58.398165 0.002686 BFGS: 99 16:51:12 -58.398168 0.002713 BFGS: 100 16:51:12 -58.398176 0.002744 BFGS: 101 16:51:12 -58.398194 0.002748 BFGS: 102 16:51:12 -58.398230 0.002652 BFGS: 103 16:51:12 -58.398280 0.002377 BFGS: 104 16:51:13 -58.398318 0.002024 BFGS: 105 16:51:13 -58.398330 0.002109 BFGS: 106 16:51:13 -58.398332 0.001722 BFGS: 107 16:51:13 -58.398335 0.001900 BFGS: 108 16:51:13 -58.398336 0.001931 BFGS: 109 16:51:13 -58.398344 0.002069 BFGS: 110 16:51:13 -58.398357 0.001887 BFGS: 111 16:51:14 -58.398369 0.002176 BFGS: 112 16:51:14 -58.398387 0.001897 BFGS: 113 16:51:14 -58.398407 0.001728 BFGS: 114 16:51:14 -58.398415 0.001255 BFGS: 115 16:51:14 -58.398418 0.001386 BFGS: 116 16:51:14 -58.398419 0.001372 BFGS: 117 16:51:14 -58.398421 0.001357 BFGS: 118 16:51:15 -58.398425 0.001312 BFGS: 119 16:51:15 -58.398434 0.001311 BFGS: 120 16:51:15 -58.398452 0.001370 BFGS: 121 16:51:15 -58.398478 0.001406 BFGS: 122 16:51:15 -58.398497 0.001376 BFGS: 123 16:51:15 -58.398503 0.001319 BFGS: 124 16:51:15 -58.398504 0.001293 BFGS: 125 16:51:16 -58.398504 0.001286 BFGS: 126 16:51:16 -58.398505 0.001271 BFGS: 127 16:51:16 -58.398506 0.001251 BFGS: 128 16:51:16 -58.398510 0.001221 BFGS: 129 16:51:16 -58.398517 0.001192 BFGS: 130 16:51:16 -58.398527 0.001186 BFGS: 131 16:51:16 -58.398533 0.001219 BFGS: 132 16:51:17 -58.398535 0.001253 BFGS: 133 16:51:17 -58.398535 0.001267 BFGS: 134 16:51:17 -58.398536 0.001278 BFGS: 135 16:51:17 -58.398537 0.001295 BFGS: 136 16:51:17 -58.398541 0.001316 BFGS: 137 16:51:17 -58.398550 0.001329 BFGS: 138 16:51:17 -58.398542 0.002043 BFGS: 139 16:51:17 -58.398575 0.001744 BFGS: 140 16:51:17 -58.398583 0.001517 BFGS: 141 16:51:17 -58.398589 0.001438 BFGS: 142 16:51:17 -58.398590 0.001476 BFGS: 143 16:51:17 -58.398590 0.001511 BFGS: 144 16:51:18 -58.398592 0.001546 BFGS: 145 16:51:18 -58.398489 0.002571 BFGS: 146 16:51:18 -58.398564 0.001715 BFGS: 147 16:51:18 -58.398594 0.001866 BFGS: 148 16:51:18 -58.398603 0.001799 BFGS: 149 16:51:18 -58.398606 0.001772 BFGS: 150 16:51:18 -58.398636 0.001465 BFGS: 151 16:51:18 -58.398651 0.001296 BFGS: 152 16:51:18 -58.398659 0.001237 BFGS: 153 16:51:18 -58.398661 0.001244 BFGS: 154 16:51:19 -58.398662 0.001235 BFGS: 155 16:51:19 -58.398664 0.001237 BFGS: 156 16:51:19 -58.398666 0.001247 BFGS: 157 16:51:19 -58.398673 0.001241 BFGS: 158 16:51:19 -58.398687 0.001278 BFGS: 159 16:51:19 -58.398713 0.001399 BFGS: 160 16:51:19 -58.398746 0.001572 BFGS: 161 16:51:19 -58.398769 0.002150 BFGS: 162 16:51:20 -58.398775 0.002053 BFGS: 163 16:51:20 -58.398780 0.002015 BFGS: 164 16:51:20 -58.398783 0.001981 BFGS: 165 16:51:20 -58.398796 0.001876 BFGS: 166 16:51:20 -58.398817 0.001791 BFGS: 167 16:51:20 -58.398856 0.001754 BFGS: 168 16:51:20 -58.398893 0.001866 BFGS: 169 16:51:21 -58.398914 0.002036 BFGS: 170 16:51:21 -58.398919 0.002692 BFGS: 171 16:51:21 -58.398925 0.002475 BFGS: 172 16:51:21 -58.398927 0.002522 BFGS: 173 16:51:21 -58.398932 0.002635 BFGS: 174 16:51:21 -58.398937 0.002725 BFGS: 175 16:51:21 -58.398953 0.002873 BFGS: 176 16:51:22 -58.398980 0.002978 BFGS: 177 16:51:22 -58.399016 0.002926 BFGS: 178 16:51:22 -58.399039 0.002692 BFGS: 179 16:51:22 -58.399046 0.002502 BFGS: 180 16:51:22 -58.399047 0.002436 BFGS: 181 16:51:22 -58.399049 0.002384 BFGS: 182 16:51:22 -58.399051 0.002321 BFGS: 183 16:51:23 -58.399058 0.002213 BFGS: 184 16:51:23 -58.399075 0.002049 BFGS: 185 16:51:23 -58.399110 0.001824 BFGS: 186 16:51:23 -58.399167 0.001628 BFGS: 187 16:51:23 -58.399220 0.001641 BFGS: 188 16:51:23 -58.399242 0.001836 BFGS: 189 16:51:23 -58.399246 0.001960 BFGS: 190 16:51:23 -58.399247 0.001997 BFGS: 191 16:51:24 -58.399249 0.002044 BFGS: 192 16:51:24 -58.399253 0.002094 BFGS: 193 16:51:24 -58.399263 0.002146 BFGS: 194 16:51:24 -58.399281 0.002145 BFGS: 195 16:51:24 -58.399303 0.002018 BFGS: 196 16:51:24 -58.399317 0.001819 BFGS: 197 16:51:24 -58.399321 0.001707 BFGS: 198 16:51:25 -58.399322 0.001675 BFGS: 199 16:51:25 -58.399324 0.001645 BFGS: 200 16:51:25 -58.399328 0.001597 BFGS: 201 16:51:25 -58.399337 0.001517 BFGS: 202 16:51:25 -58.399356 0.001400 BFGS: 203 16:51:25 -58.399382 0.001290 BFGS: 204 16:51:25 -58.399400 0.001271 BFGS: 205 16:51:25 -58.399405 0.001322 BFGS: 206 16:51:25 -58.399405 0.001350 BFGS: 207 16:51:25 -58.399405 0.001361 BFGS: 208 16:51:26 -58.399406 0.001379 BFGS: 209 16:51:26 -58.399408 0.001396 BFGS: 210 16:51:26 -58.399411 0.001411 BFGS: 211 16:51:26 -58.399420 0.001399 BFGS: 212 16:51:26 -58.399436 0.001304 BFGS: 213 16:51:26 -58.399457 0.001093 BFGS: 214 16:51:26 -58.399469 0.000943 BFGS: 215 16:51:26 -58.399472 0.000938 BFGS: 216 16:51:26 -58.399472 0.000941 BFGS: 217 16:51:26 -58.399472 0.000942 BFGS: 218 16:51:27 -58.399473 0.000945 BFGS: 219 16:51:27 -58.399473 0.000949 BFGS: 220 16:51:27 -58.399475 0.000956 BFGS: 221 16:51:27 -58.399478 0.000963 BFGS: 222 16:51:27 -58.399484 0.000966 BFGS: 223 16:51:27 -58.399491 0.000959 BFGS: 224 16:51:27 -58.399495 0.000945 BFGS: 225 16:51:27 -58.399495 0.000937 BFGS: 226 16:51:27 -58.399495 0.000936 BFGS: 227 16:51:27 -58.399495 0.000935 BFGS: 228 16:51:28 -58.399496 0.000933 BFGS: 229 16:51:28 -58.399496 0.000929 BFGS: 230 16:51:28 -58.399497 0.000921 BFGS: 231 16:51:28 -58.399499 0.000903 BFGS: 232 16:51:28 -58.399503 0.000870 BFGS: 233 16:51:28 -58.399508 0.000827 BFGS: 234 16:51:28 -58.399512 0.000800 BFGS: 235 16:51:28 -58.399513 0.000801 BFGS: 236 16:51:28 -58.399513 0.000807 BFGS: 237 16:51:29 -58.399513 0.000809 BFGS: 238 16:51:29 -58.399513 0.000814 BFGS: 239 16:51:29 -58.399513 0.000818 BFGS: 240 16:51:29 -58.399514 0.000821 BFGS: 241 16:51:29 -58.399516 0.000815 BFGS: 242 16:51:29 -58.399519 0.000783 BFGS: 243 16:51:29 -58.399524 0.000714 BFGS: 244 16:51:29 -58.399528 0.000697 BFGS: 245 16:51:30 -58.399494 0.000626 BFGS: 246 16:51:30 -58.399531 0.000583 BFGS: 247 16:51:30 -58.399532 0.000603 BFGS: 248 16:51:30 -58.399532 0.000604 BFGS: 249 16:51:30 -58.399532 0.000595 BFGS: 250 16:51:30 -58.399532 0.000591 BFGS: 251 16:51:30 -58.399532 0.000586 BFGS: 252 16:51:31 -58.399533 0.000582 BFGS: 253 16:51:31 -58.399533 0.000651 BFGS: 254 16:51:31 -58.399533 0.000633 BFGS: 255 16:51:31 -58.399535 0.000634 BFGS: 256 16:51:31 -58.399536 0.000641 BFGS: 257 16:51:31 -58.399538 0.000648 BFGS: 258 16:51:31 -58.399541 0.000644 BFGS: 259 16:51:31 -58.399543 0.000629 BFGS: 260 16:51:31 -58.399543 0.000617 BFGS: 261 16:51:31 -58.399543 0.000611 BFGS: 262 16:51:32 -58.399543 0.000606 BFGS: 263 16:51:32 -58.399544 0.000602 BFGS: 264 16:51:32 -58.399544 0.000601 BFGS: 265 16:51:32 -58.399544 0.000590 BFGS: 266 16:51:32 -58.399544 0.000578 BFGS: 267 16:51:32 -58.399545 0.000552 BFGS: 268 16:51:32 -58.399547 0.000523 BFGS: 269 16:51:32 -58.399548 0.000505 BFGS: 270 16:51:32 -58.399548 0.000511 BFGS: 271 16:51:32 -58.399548 0.000520 BFGS: 272 16:51:33 -58.399548 0.000522 BFGS: 273 16:51:33 -58.399548 0.000525 BFGS: 274 16:51:33 -58.399548 0.000527 BFGS: 275 16:51:33 -58.399549 0.000531 BFGS: 276 16:51:33 -58.399549 0.000535 BFGS: 277 16:51:33 -58.399549 0.000540 BFGS: 278 16:51:33 -58.399549 0.000540 BFGS: 279 16:51:33 -58.399550 0.000526 BFGS: 280 16:51:33 -58.399550 0.000518 BFGS: 281 16:51:34 -58.399551 0.000517 BFGS: 282 16:51:34 -58.399551 0.000516 BFGS: 283 16:51:34 -58.399551 0.000515 BFGS: 284 16:51:34 -58.399551 0.000515 BFGS: 285 16:51:34 -58.399551 0.000514 BFGS: 286 16:51:34 -58.399551 0.000513 BFGS: 287 16:51:34 -58.399551 0.000510 BFGS: 288 16:51:34 -58.399551 0.000506 BFGS: 289 16:51:34 -58.399552 0.000499 BFGS: 290 16:51:34 -58.399553 0.000489 BFGS: 291 16:51:35 -58.399554 0.000483 BFGS: 292 16:51:35 -58.399554 0.000484 BFGS: 293 16:51:35 -58.399555 0.000487 BFGS: 294 16:51:35 -58.399555 0.000488 BFGS: 295 16:51:35 -58.399555 0.000489 BFGS: 296 16:51:35 -58.399555 0.000490 BFGS: 297 16:51:35 -58.399555 0.000490 BFGS: 298 16:51:35 -58.399555 0.000490 BFGS: 299 16:51:36 -58.399556 0.000483 BFGS: 300 16:51:36 -58.399557 0.000463 BFGS: 301 16:51:36 -58.399559 0.000425 BFGS: 302 16:51:36 -58.399560 0.000386 BFGS: 303 16:51:36 -58.399560 0.000373 BFGS: 304 16:51:36 -58.399560 0.000375 BFGS: 305 16:51:36 -58.399560 0.000376 BFGS: 306 16:51:36 -58.399560 0.000377 BFGS: 307 16:51:36 -58.399560 0.000380 BFGS: 308 16:51:37 -58.399560 0.000384 BFGS: 309 16:51:37 -58.399560 0.000389 BFGS: 310 16:51:37 -58.399561 0.000395 BFGS: 311 16:51:37 -58.399561 0.000396 BFGS: 312 16:51:37 -58.399561 0.000389 BFGS: 313 16:51:37 -58.399561 0.000380 BFGS: 314 16:51:38 -58.399561 0.000377 BFGS: 315 16:51:38 -58.399561 0.000376 BFGS: 316 16:51:38 -58.399561 0.000376 BFGS: 317 16:51:38 -58.399561 0.000376 BFGS: 318 16:51:38 -58.399561 0.000376 BFGS: 319 16:51:38 -58.399561 0.000376 BFGS: 320 16:51:39 -58.399561 0.000376 BFGS: 321 16:51:39 -58.399561 0.000375 BFGS: 322 16:51:39 -58.399561 0.000374 BFGS: 323 16:51:39 -58.399561 0.000373 BFGS: 324 16:51:39 -58.399561 0.000372 BFGS: 325 16:51:39 -58.399561 0.000372 BFGS: 326 16:51:39 -58.399561 0.000372 BFGS: 327 16:51:39 -58.399561 0.000373 BFGS: 328 16:51:39 -58.399561 0.000373 BFGS: 329 16:51:39 -58.399561 0.000373 BFGS: 330 16:51:40 -58.399561 0.000373 BFGS: 331 16:51:40 -58.399561 0.000373 BFGS: 332 16:51:40 -58.399561 0.000373 BFGS: 333 16:51:40 -58.399561 0.000373 BFGS: 334 16:51:40 -58.399561 0.000374 BFGS: 335 16:51:40 -58.399561 0.000374 BFGS: 336 16:51:40 -58.399562 0.000374 BFGS: 337 16:51:40 -58.399562 0.000375 BFGS: 338 16:51:40 -58.399562 0.000375 BFGS: 339 16:51:40 -58.399563 0.000374 BFGS: 340 16:51:41 -58.399564 0.000367 BFGS: 341 16:51:41 -58.399568 0.000344 BFGS: 342 16:51:41 -58.399577 0.000288 BFGS: 343 16:51:41 -58.399591 0.000356 BFGS: 344 16:51:41 -58.399512 0.000645 BFGS: 345 16:51:41 -58.399620 0.000379 BFGS: 346 16:51:41 -58.399633 0.000303 BFGS: 347 16:51:41 -58.399634 0.000285 BFGS: 348 16:51:41 -58.399637 0.000304 BFGS: 349 16:51:42 -58.399637 0.000331 BFGS: 350 16:51:42 -58.399637 0.000345 BFGS: 351 16:51:42 -58.399637 0.000352 BFGS: 352 16:51:42 -58.399637 0.000366 BFGS: 353 16:51:42 -58.399638 0.000382 BFGS: 354 16:51:42 -58.399639 0.000405 BFGS: 355 16:51:42 -58.399642 0.000424 BFGS: 356 16:51:42 -58.399649 0.000420 BFGS: 357 16:51:43 -58.399627 0.000827 BFGS: 358 16:51:43 -58.399661 0.000374 BFGS: 359 16:51:43 -58.399664 0.000302 BFGS: 360 16:51:43 -58.399666 0.000277 BFGS: 361 16:51:43 -58.399667 0.000274 BFGS: 362 16:51:43 -58.399667 0.000258 BFGS: 363 16:51:43 -58.399667 0.000274 BFGS: 364 16:51:43 -58.399667 0.000281 BFGS: 365 16:51:44 -58.399667 0.000282 BFGS: 366 16:51:44 -58.399667 0.000282 BFGS: 367 16:51:44 -58.399667 0.000282 BFGS: 368 16:51:44 -58.399667 0.000282 BFGS: 369 16:51:44 -58.399667 0.000283 BFGS: 370 16:51:44 -58.399667 0.000283 BFGS: 371 16:51:44 -58.399667 0.000281 BFGS: 372 16:51:44 -58.399668 0.000277 BFGS: 373 16:51:45 -58.399669 0.000264 BFGS: 374 16:51:45 -58.399672 0.000250 BFGS: 375 16:51:45 -58.399678 0.000234 BFGS: 376 16:51:45 -58.399686 0.000166 BFGS: 377 16:51:45 -58.399690 0.000077 BFGS: 378 16:51:45 -58.399691 0.000017 BFGS: 379 16:51:45 -58.399691 0.000002 BFGS: 380 16:51:45 -58.399691 0.000000 BFGS: 381 16:51:45 -58.399691 0.000000 BFGS: 382 16:51:46 -58.399691 0.000000 Minimization converged after 382 steps. Maximum force component: 1.5330586268439432e-09 eV/Angstrom Maximum stress component: 6.780559955312713e-12 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 = [[6.33824915e-01 0.00000000e+00 3.33313043e-32] [3.66175085e-01 0.00000000e+00 5.00000000e-01] [1.33824915e-01 5.00000000e-01 0.00000000e+00] [8.66175085e-01 5.00000000e-01 5.00000000e-01] [3.77660423e-01 7.64005373e-01 9.96409107e-01] [6.22339577e-01 2.35994627e-01 4.96409107e-01] [6.22339577e-01 7.64005373e-01 5.03590893e-01] [3.77660423e-01 2.35994627e-01 3.59089309e-03] [8.77660423e-01 2.64005373e-01 9.96409107e-01] [1.22339577e-01 7.35994627e-01 4.96409107e-01] [1.22339577e-01 2.64005373e-01 5.03590893e-01] [8.77660423e-01 7.35994627e-01 3.59089309e-03] [1.20741491e-01 8.96809171e-01 9.58222100e-01] [8.79258509e-01 1.03190829e-01 4.58222100e-01] [8.79258509e-01 8.96809171e-01 5.41777900e-01] [1.20741491e-01 1.03190829e-01 4.17778996e-02] [6.20741491e-01 3.96809171e-01 9.58222100e-01] [3.79258509e-01 6.03190829e-01 4.58222100e-01] [3.79258509e-01 3.96809171e-01 5.41777900e-01] [6.20741491e-01 6.03190829e-01 4.17778996e-02] [3.59967304e-01 6.47619386e-03 8.96600926e-01] [6.40032696e-01 9.93523806e-01 3.96600926e-01] [6.40032696e-01 6.47619386e-03 6.03399074e-01] [3.59967304e-01 9.93523806e-01 1.03399074e-01] [8.59967304e-01 5.06476194e-01 8.96600926e-01] [1.40032696e-01 4.93523806e-01 3.96600926e-01] [1.40032696e-01 5.06476194e-01 6.03399074e-01] [8.59967304e-01 4.93523806e-01 1.03399074e-01] [8.64415200e-01 9.71510302e-01 9.03674209e-01] [1.35584800e-01 2.84896975e-02 4.03674209e-01] [1.35584800e-01 9.71510302e-01 5.96325791e-01] [8.64415200e-01 2.84896975e-02 9.63257910e-02] [3.64415200e-01 4.71510302e-01 9.03674209e-01] [6.35584800e-01 5.28489698e-01 4.03674209e-01] [6.35584800e-01 4.71510302e-01 5.96325791e-01] [3.64415200e-01 5.28489698e-01 9.63257910e-02] [6.19232815e-01 1.79289449e-01 8.73871425e-01] [3.80767185e-01 8.20710551e-01 3.73871425e-01] [3.80767185e-01 1.79289449e-01 6.26128575e-01] [6.19232815e-01 8.20710551e-01 1.26128575e-01] [1.19232815e-01 6.79289449e-01 8.73871425e-01] [8.80767185e-01 3.20710551e-01 3.73871425e-01] [8.80767185e-01 6.79289449e-01 6.26128575e-01] [1.19232815e-01 3.20710551e-01 1.26128575e-01] [6.05190269e-01 7.53264755e-01 9.00116707e-01] [3.94809731e-01 2.46735245e-01 4.00116707e-01] [3.94809731e-01 7.53264755e-01 5.99883293e-01] [6.05190269e-01 2.46735245e-01 9.98832929e-02] [1.05190269e-01 2.53264755e-01 9.00116707e-01] [8.94809731e-01 7.46735245e-01 4.00116707e-01] [8.94809731e-01 2.53264755e-01 5.99883293e-01] [1.05190269e-01 7.46735245e-01 9.98832929e-02] [3.87229145e-01 2.49015858e-01 7.96858135e-01] [6.12770855e-01 7.50984142e-01 2.96858135e-01] [6.12770855e-01 2.49015858e-01 7.03141865e-01] [3.87229145e-01 7.50984142e-01 2.03141865e-01] [8.87229145e-01 7.49015858e-01 7.96858135e-01] [1.12770855e-01 2.50984142e-01 2.96858135e-01] [1.12770855e-01 7.49015858e-01 7.03141865e-01] [8.87229145e-01 2.50984142e-01 2.03141865e-01] [6.27422320e-01 9.46527556e-01 7.85744296e-01] [3.72577680e-01 5.34724436e-02 2.85744296e-01] [3.72577680e-01 9.46527556e-01 7.14255704e-01] [6.27422320e-01 5.34724436e-02 2.14255704e-01] [1.27422320e-01 4.46527556e-01 7.85744296e-01] [8.72577680e-01 5.53472444e-01 2.85744296e-01] [8.72577680e-01 4.46527556e-01 7.14255704e-01] [1.27422320e-01 5.53472444e-01 2.14255704e-01] [3.76349639e-01 7.12127981e-01 8.07779312e-01] [6.23650361e-01 2.87872019e-01 3.07779312e-01] [6.23650361e-01 7.12127981e-01 6.92220688e-01] [3.76349639e-01 2.87872019e-01 1.92220688e-01] [8.76349639e-01 2.12127981e-01 8.07779312e-01] [1.23650361e-01 7.87872019e-01 3.07779312e-01] [1.23650361e-01 2.12127981e-01 6.92220688e-01] [8.76349639e-01 7.87872019e-01 1.92220688e-01] [1.37185161e-01 2.32889570e-03 8.00849197e-01] [8.62814839e-01 9.97671104e-01 3.00849197e-01] [8.62814839e-01 2.32889570e-03 6.99150803e-01] [1.37185161e-01 9.97671104e-01 1.99150803e-01] [6.37185161e-01 5.02328896e-01 8.00849197e-01] [3.62814839e-01 4.97671104e-01 3.00849197e-01] [3.62814839e-01 5.02328896e-01 6.99150803e-01] [6.37185161e-01 4.97671104e-01 1.99150803e-01]] cellpar = Cell([17.958343789335558, 12.684645486324873, 45.55914487636378]) forces = [[ 2.72543199e-10 0.00000000e+00 0.00000000e+00] [-2.72543199e-10 1.95437909e-32 0.00000000e+00] [ 2.72543199e-10 -7.81751634e-32 0.00000000e+00] [-2.72543199e-10 3.90875817e-32 0.00000000e+00] [-1.72417823e-10 1.99113783e-13 -4.90238842e-10] [ 1.72417823e-10 -1.99113783e-13 -4.90238842e-10] [ 1.72417823e-10 1.99113783e-13 4.90238842e-10] [-1.72417823e-10 -1.99113783e-13 4.90238842e-10] [-1.72417823e-10 1.99113783e-13 -4.90238842e-10] [ 1.72417823e-10 -1.99113783e-13 -4.90238842e-10] [ 1.72417823e-10 1.99113783e-13 4.90238842e-10] [-1.72417823e-10 -1.99113783e-13 4.90238842e-10] [-6.19902480e-10 4.77550464e-10 -1.89693590e-10] [ 6.19902480e-10 -4.77550464e-10 -1.89693590e-10] [ 6.19902480e-10 4.77550464e-10 1.89693590e-10] [-6.19902480e-10 -4.77550464e-10 1.89693590e-10] [-6.19902480e-10 4.77550464e-10 -1.89693590e-10] [ 6.19902480e-10 -4.77550464e-10 -1.89693590e-10] [ 6.19902480e-10 4.77550464e-10 1.89693590e-10] [-6.19902480e-10 -4.77550464e-10 1.89693590e-10] [ 1.53305863e-09 -4.65231004e-10 -2.20883565e-10] [-1.53305863e-09 4.65231004e-10 -2.20883565e-10] [-1.53305863e-09 -4.65231004e-10 2.20883565e-10] [ 1.53305863e-09 4.65231004e-10 2.20883565e-10] [ 1.53305863e-09 -4.65231004e-10 -2.20883565e-10] [-1.53305863e-09 4.65231004e-10 -2.20883565e-10] [-1.53305863e-09 -4.65231004e-10 2.20883565e-10] [ 1.53305863e-09 4.65231004e-10 2.20883565e-10] [ 5.34560296e-10 -1.94352297e-10 7.54536450e-10] [-5.34560296e-10 1.94352297e-10 7.54536450e-10] [-5.34560296e-10 -1.94352297e-10 -7.54536450e-10] [ 5.34560296e-10 1.94352297e-10 -7.54536450e-10] [ 5.34560296e-10 -1.94352297e-10 7.54536450e-10] [-5.34560296e-10 1.94352297e-10 7.54536450e-10] [-5.34560296e-10 -1.94352297e-10 -7.54536450e-10] [ 5.34560296e-10 1.94352297e-10 -7.54536450e-10] [-1.31152555e-09 -9.75236115e-10 -4.36905357e-10] [ 1.31152555e-09 9.75236115e-10 -4.36905357e-10] [ 1.31152555e-09 -9.75236115e-10 4.36905357e-10] [-1.31152555e-09 9.75236115e-10 4.36905357e-10] [-1.31152555e-09 -9.75236115e-10 -4.36905357e-10] [ 1.31152555e-09 9.75236115e-10 -4.36905357e-10] [ 1.31152555e-09 -9.75236115e-10 4.36905357e-10] [-1.31152555e-09 9.75236115e-10 4.36905357e-10] [-4.67236396e-10 4.50739889e-11 2.46686638e-10] [ 4.67236396e-10 -4.50739889e-11 2.46686638e-10] [ 4.67236396e-10 4.50739889e-11 -2.46686638e-10] [-4.67236396e-10 -4.50739889e-11 -2.46686638e-10] [-4.67236396e-10 4.50739889e-11 2.46686638e-10] [ 4.67236396e-10 -4.50739889e-11 2.46686638e-10] [ 4.67236396e-10 4.50739889e-11 -2.46686638e-10] [-4.67236396e-10 -4.50739889e-11 -2.46686638e-10] [ 5.29669248e-10 9.50588483e-12 -6.94305947e-10] [-5.29669248e-10 -9.50588483e-12 -6.94305947e-10] [-5.29669248e-10 9.50588483e-12 6.94305947e-10] [ 5.29669248e-10 -9.50588483e-12 6.94305947e-10] [ 5.29669248e-10 9.50588483e-12 -6.94305947e-10] [-5.29669248e-10 -9.50588483e-12 -6.94305947e-10] [-5.29669248e-10 9.50588483e-12 6.94305947e-10] [ 5.29669248e-10 -9.50588483e-12 6.94305947e-10] [ 1.01575537e-09 7.42464383e-10 -1.87029059e-10] [-1.01575537e-09 -7.42464383e-10 -1.87029059e-10] [-1.01575537e-09 7.42464383e-10 1.87029059e-10] [ 1.01575537e-09 -7.42464383e-10 1.87029059e-10] [ 1.01575537e-09 7.42464383e-10 -1.87029059e-10] [-1.01575537e-09 -7.42464383e-10 -1.87029059e-10] [-1.01575537e-09 7.42464383e-10 1.87029059e-10] [ 1.01575537e-09 -7.42464383e-10 1.87029059e-10] [-1.31732066e-09 5.01560010e-10 -6.21772814e-11] [ 1.31732066e-09 -5.01560010e-10 -6.21772814e-11] [ 1.31732066e-09 5.01560010e-10 6.21772814e-11] [-1.31732066e-09 -5.01560010e-10 6.21772814e-11] [-1.31732066e-09 5.01560010e-10 -6.21772814e-11] [ 1.31732066e-09 -5.01560010e-10 -6.21772814e-11] [ 1.31732066e-09 5.01560010e-10 6.21772814e-11] [-1.31732066e-09 -5.01560010e-10 6.21772814e-11] [ 9.59910527e-10 -3.60975073e-10 -1.13569673e-09] [-9.59910527e-10 3.60975073e-10 -1.13569673e-09] [-9.59910527e-10 -3.60975073e-10 1.13569673e-09] [ 9.59910527e-10 3.60975073e-10 1.13569673e-09] [ 9.59910527e-10 -3.60975073e-10 -1.13569673e-09] [-9.59910527e-10 3.60975073e-10 -1.13569673e-09] [-9.59910527e-10 -3.60975073e-10 1.13569673e-09] [ 9.59910527e-10 3.60975073e-10 1.13569673e-09]] stress = [-2.93857808e-12 3.52256929e-12 6.78055996e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.6952344212040716 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0