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 16:39:11 -58.260061 0.0612 BFGS: 1 16:39:11 -58.260325 0.0611 BFGS: 2 16:39:11 -58.273401 0.0602 BFGS: 3 16:39:11 -58.282684 0.0592 BFGS: 4 16:39:11 -58.288338 0.0576 BFGS: 5 16:39:11 -58.290809 0.0569 BFGS: 6 16:39:12 -58.291359 0.0565 BFGS: 7 16:39:12 -58.292945 0.0559 BFGS: 8 16:39:12 -58.295860 0.0542 BFGS: 9 16:39:12 -58.299735 0.0527 BFGS: 10 16:39:12 -58.304543 0.0510 BFGS: 11 16:39:12 -58.310057 0.0491 BFGS: 12 16:39:12 -58.316121 0.0475 BFGS: 13 16:39:12 -58.322349 0.0458 BFGS: 14 16:39:12 -58.328602 0.0438 BFGS: 15 16:39:12 -58.334667 0.0422 BFGS: 16 16:39:12 -58.339986 0.0401 BFGS: 17 16:39:12 -58.344543 0.0385 BFGS: 18 16:39:12 -58.347991 0.0364 BFGS: 19 16:39:12 -58.350112 0.0346 BFGS: 20 16:39:12 -58.350723 0.0335 BFGS: 21 16:39:12 -58.350996 0.0332 BFGS: 22 16:39:12 -58.352520 0.0324 BFGS: 23 16:39:12 -58.354921 0.0316 BFGS: 24 16:39:12 -58.360056 0.0300 BFGS: 25 16:39:13 -58.365728 0.0284 BFGS: 26 16:39:13 -58.370271 0.0269 BFGS: 27 16:39:13 -58.374012 0.0259 BFGS: 28 16:39:13 -58.376891 0.0245 BFGS: 29 16:39:13 -58.379264 0.0229 BFGS: 30 16:39:13 -58.381132 0.0212 BFGS: 31 16:39:13 -58.382524 0.0195 BFGS: 32 16:39:13 -58.383490 0.0179 BFGS: 33 16:39:13 -58.384117 0.0170 BFGS: 34 16:39:13 -58.384480 0.0171 BFGS: 35 16:39:13 -58.384763 0.0173 BFGS: 36 16:39:13 -58.385359 0.0166 BFGS: 37 16:39:13 -58.386418 0.0149 BFGS: 38 16:39:13 -58.388134 0.0117 BFGS: 39 16:39:13 -58.390411 0.0090 BFGS: 40 16:39:14 -58.391692 0.0090 BFGS: 41 16:39:14 -58.392113 0.0102 BFGS: 42 16:39:14 -58.392238 0.0112 BFGS: 43 16:39:14 -58.392282 0.0110 BFGS: 44 16:39:14 -58.392345 0.0118 BFGS: 45 16:39:14 -58.392434 0.0117 BFGS: 46 16:39:14 -58.393454 0.0101 BFGS: 47 16:39:14 -58.394070 0.0084 BFGS: 48 16:39:14 -58.394388 0.0074 BFGS: 49 16:39:14 -58.394533 0.0072 BFGS: 50 16:39:14 -58.394581 0.0073 BFGS: 51 16:39:14 -58.394617 0.0076 BFGS: 52 16:39:15 -58.394668 0.0083 BFGS: 53 16:39:15 -58.394738 0.0083 BFGS: 54 16:39:15 -58.395800 0.0065 BFGS: 55 16:39:15 -58.395986 0.0058 BFGS: 56 16:39:15 -58.396044 0.0052 BFGS: 57 16:39:15 -58.396056 0.0053 BFGS: 58 16:39:15 -58.396074 0.0053 BFGS: 59 16:39:15 -58.396106 0.0053 BFGS: 60 16:39:15 -58.396191 0.0054 BFGS: 61 16:39:15 -58.396356 0.0051 BFGS: 62 16:39:15 -58.396614 0.0051 BFGS: 63 16:39:15 -58.396818 0.0048 BFGS: 64 16:39:15 -58.396902 0.0046 BFGS: 65 16:39:15 -58.396913 0.0045 BFGS: 66 16:39:15 -58.396918 0.0045 BFGS: 67 16:39:15 -58.396931 0.0045 BFGS: 68 16:39:15 -58.396960 0.0045 BFGS: 69 16:39:15 -58.397021 0.0045 BFGS: 70 16:39:15 -58.397114 0.0047 BFGS: 71 16:39:15 -58.397192 0.0044 BFGS: 72 16:39:15 -58.397220 0.0045 BFGS: 73 16:39:15 -58.397228 0.0044 BFGS: 74 16:39:15 -58.397233 0.0044 BFGS: 75 16:39:15 -58.397251 0.0044 BFGS: 76 16:39:15 -58.397288 0.0044 BFGS: 77 16:39:16 -58.397368 0.0043 BFGS: 78 16:39:16 -58.397485 0.0043 BFGS: 79 16:39:16 -58.397583 0.0038 BFGS: 80 16:39:16 -58.397616 0.0039 BFGS: 81 16:39:16 -58.397626 0.0041 BFGS: 82 16:39:16 -58.397629 0.0041 BFGS: 83 16:39:16 -58.397644 0.0039 BFGS: 84 16:39:16 -58.397669 0.0038 BFGS: 85 16:39:16 -58.397714 0.0035 BFGS: 86 16:39:16 -58.397759 0.0040 BFGS: 87 16:39:16 -58.397842 0.0030 BFGS: 88 16:39:16 -58.397876 0.0034 BFGS: 89 16:39:16 -58.397888 0.0038 BFGS: 90 16:39:16 -58.397892 0.0038 BFGS: 91 16:39:17 -58.397901 0.0038 BFGS: 92 16:39:17 -58.397914 0.0038 BFGS: 93 16:39:17 -58.397953 0.0036 BFGS: 94 16:39:17 -58.398019 0.0033 BFGS: 95 16:39:17 -58.398102 0.0029 BFGS: 96 16:39:17 -58.398151 0.0027 BFGS: 97 16:39:17 -58.398163 0.0027 BFGS: 98 16:39:17 -58.398165 0.0027 BFGS: 99 16:39:17 -58.398168 0.0027 BFGS: 100 16:39:17 -58.398176 0.0027 BFGS: 101 16:39:17 -58.398194 0.0027 BFGS: 102 16:39:17 -58.398230 0.0027 BFGS: 103 16:39:17 -58.398280 0.0024 BFGS: 104 16:39:17 -58.398318 0.0020 BFGS: 105 16:39:17 -58.398330 0.0021 BFGS: 106 16:39:17 -58.398332 0.0017 BFGS: 107 16:39:17 -58.398335 0.0019 BFGS: 108 16:39:17 -58.398336 0.0019 BFGS: 109 16:39:18 -58.398344 0.0021 BFGS: 110 16:39:18 -58.398357 0.0019 BFGS: 111 16:39:18 -58.398369 0.0022 BFGS: 112 16:39:18 -58.398387 0.0019 BFGS: 113 16:39:18 -58.398407 0.0017 BFGS: 114 16:39:18 -58.398415 0.0013 BFGS: 115 16:39:18 -58.398418 0.0014 BFGS: 116 16:39:18 -58.398419 0.0014 BFGS: 117 16:39:18 -58.398421 0.0014 BFGS: 118 16:39:18 -58.398425 0.0013 BFGS: 119 16:39:18 -58.398434 0.0013 BFGS: 120 16:39:18 -58.398452 0.0014 BFGS: 121 16:39:19 -58.398478 0.0014 BFGS: 122 16:39:19 -58.398497 0.0014 BFGS: 123 16:39:19 -58.398503 0.0013 BFGS: 124 16:39:19 -58.398504 0.0013 BFGS: 125 16:39:19 -58.398504 0.0013 BFGS: 126 16:39:19 -58.398505 0.0013 BFGS: 127 16:39:19 -58.398506 0.0013 BFGS: 128 16:39:19 -58.398510 0.0012 BFGS: 129 16:39:19 -58.398517 0.0012 BFGS: 130 16:39:19 -58.398527 0.0012 BFGS: 131 16:39:19 -58.398533 0.0012 BFGS: 132 16:39:20 -58.398535 0.0013 BFGS: 133 16:39:20 -58.398535 0.0013 BFGS: 134 16:39:20 -58.398536 0.0013 BFGS: 135 16:39:20 -58.398537 0.0013 BFGS: 136 16:39:20 -58.398541 0.0013 BFGS: 137 16:39:20 -58.398550 0.0013 BFGS: 138 16:39:20 -58.398542 0.0020 BFGS: 139 16:39:20 -58.398575 0.0017 BFGS: 140 16:39:21 -58.398583 0.0015 BFGS: 141 16:39:21 -58.398589 0.0014 BFGS: 142 16:39:21 -58.398590 0.0015 BFGS: 143 16:39:21 -58.398590 0.0015 BFGS: 144 16:39:21 -58.398592 0.0015 BFGS: 145 16:39:21 -58.398489 0.0026 BFGS: 146 16:39:21 -58.398564 0.0017 BFGS: 147 16:39:21 -58.398594 0.0019 BFGS: 148 16:39:21 -58.398603 0.0018 BFGS: 149 16:39:22 -58.398606 0.0018 BFGS: 150 16:39:22 -58.398636 0.0015 BFGS: 151 16:39:22 -58.398651 0.0013 BFGS: 152 16:39:22 -58.398659 0.0012 BFGS: 153 16:39:22 -58.398661 0.0012 BFGS: 154 16:39:22 -58.398662 0.0012 BFGS: 155 16:39:22 -58.398664 0.0012 BFGS: 156 16:39:22 -58.398666 0.0012 BFGS: 157 16:39:22 -58.398673 0.0012 BFGS: 158 16:39:23 -58.398687 0.0013 BFGS: 159 16:39:23 -58.398713 0.0014 BFGS: 160 16:39:23 -58.398746 0.0016 BFGS: 161 16:39:23 -58.398769 0.0022 BFGS: 162 16:39:23 -58.398775 0.0021 BFGS: 163 16:39:23 -58.398780 0.0020 BFGS: 164 16:39:23 -58.398783 0.0020 BFGS: 165 16:39:24 -58.398796 0.0019 BFGS: 166 16:39:24 -58.398817 0.0018 BFGS: 167 16:39:24 -58.398856 0.0018 BFGS: 168 16:39:24 -58.398893 0.0019 BFGS: 169 16:39:24 -58.398914 0.0020 BFGS: 170 16:39:24 -58.398919 0.0027 BFGS: 171 16:39:24 -58.398925 0.0025 BFGS: 172 16:39:25 -58.398927 0.0025 BFGS: 173 16:39:25 -58.398932 0.0026 BFGS: 174 16:39:25 -58.398937 0.0027 BFGS: 175 16:39:25 -58.398953 0.0029 BFGS: 176 16:39:25 -58.398980 0.0030 BFGS: 177 16:39:25 -58.399016 0.0029 BFGS: 178 16:39:25 -58.399039 0.0027 BFGS: 179 16:39:26 -58.399046 0.0025 BFGS: 180 16:39:26 -58.399047 0.0024 BFGS: 181 16:39:26 -58.399049 0.0024 BFGS: 182 16:39:26 -58.399051 0.0023 BFGS: 183 16:39:26 -58.399058 0.0022 BFGS: 184 16:39:26 -58.399075 0.0020 BFGS: 185 16:39:27 -58.399110 0.0018 BFGS: 186 16:39:27 -58.399167 0.0016 BFGS: 187 16:39:27 -58.399220 0.0016 BFGS: 188 16:39:27 -58.399242 0.0018 BFGS: 189 16:39:27 -58.399246 0.0020 BFGS: 190 16:39:27 -58.399247 0.0020 BFGS: 191 16:39:27 -58.399249 0.0020 BFGS: 192 16:39:28 -58.399253 0.0021 BFGS: 193 16:39:28 -58.399263 0.0021 BFGS: 194 16:39:28 -58.399281 0.0021 BFGS: 195 16:39:28 -58.399303 0.0020 BFGS: 196 16:39:28 -58.399317 0.0018 BFGS: 197 16:39:28 -58.399321 0.0017 BFGS: 198 16:39:28 -58.399322 0.0017 BFGS: 199 16:39:29 -58.399324 0.0016 BFGS: 200 16:39:29 -58.399328 0.0016 BFGS: 201 16:39:29 -58.399337 0.0015 BFGS: 202 16:39:29 -58.399356 0.0014 BFGS: 203 16:39:29 -58.399382 0.0013 BFGS: 204 16:39:29 -58.399400 0.0013 BFGS: 205 16:39:30 -58.399405 0.0013 BFGS: 206 16:39:30 -58.399405 0.0014 BFGS: 207 16:39:30 -58.399405 0.0014 BFGS: 208 16:39:30 -58.399406 0.0014 BFGS: 209 16:39:31 -58.399408 0.0014 BFGS: 210 16:39:31 -58.399411 0.0014 BFGS: 211 16:39:31 -58.399420 0.0014 BFGS: 212 16:39:32 -58.399436 0.0013 BFGS: 213 16:39:32 -58.399457 0.0011 BFGS: 214 16:39:32 -58.399469 0.0009 BFGS: 215 16:39:32 -58.399472 0.0009 BFGS: 216 16:39:32 -58.399472 0.0009 BFGS: 217 16:39:32 -58.399472 0.0009 BFGS: 218 16:39:33 -58.399473 0.0009 BFGS: 219 16:39:33 -58.399473 0.0009 BFGS: 220 16:39:33 -58.399475 0.0010 BFGS: 221 16:39:33 -58.399478 0.0010 BFGS: 222 16:39:33 -58.399484 0.0010 BFGS: 223 16:39:33 -58.399491 0.0010 BFGS: 224 16:39:33 -58.399495 0.0009 BFGS: 225 16:39:34 -58.399495 0.0009 BFGS: 226 16:39:34 -58.399495 0.0009 BFGS: 227 16:39:34 -58.399495 0.0009 BFGS: 228 16:39:34 -58.399496 0.0009 BFGS: 229 16:39:34 -58.399496 0.0009 BFGS: 230 16:39:34 -58.399497 0.0009 BFGS: 231 16:39:34 -58.399499 0.0009 BFGS: 232 16:39:34 -58.399503 0.0009 BFGS: 233 16:39:35 -58.399508 0.0008 BFGS: 234 16:39:35 -58.399512 0.0008 BFGS: 235 16:39:35 -58.399513 0.0008 BFGS: 236 16:39:35 -58.399513 0.0008 BFGS: 237 16:39:35 -58.399513 0.0008 BFGS: 238 16:39:35 -58.399513 0.0008 BFGS: 239 16:39:35 -58.399513 0.0008 BFGS: 240 16:39:35 -58.399514 0.0008 BFGS: 241 16:39:35 -58.399516 0.0008 BFGS: 242 16:39:35 -58.399519 0.0008 BFGS: 243 16:39:35 -58.399524 0.0007 BFGS: 244 16:39:35 -58.399528 0.0007 BFGS: 245 16:39:35 -58.399494 0.0006 BFGS: 246 16:39:35 -58.399531 0.0006 BFGS: 247 16:39:36 -58.399532 0.0006 BFGS: 248 16:39:36 -58.399532 0.0006 BFGS: 249 16:39:36 -58.399532 0.0006 BFGS: 250 16:39:36 -58.399532 0.0006 BFGS: 251 16:39:36 -58.399532 0.0006 BFGS: 252 16:39:36 -58.399533 0.0006 BFGS: 253 16:39:36 -58.399533 0.0007 BFGS: 254 16:39:36 -58.399533 0.0006 BFGS: 255 16:39:36 -58.399535 0.0006 BFGS: 256 16:39:36 -58.399536 0.0006 BFGS: 257 16:39:36 -58.399538 0.0006 BFGS: 258 16:39:36 -58.399541 0.0006 BFGS: 259 16:39:36 -58.399543 0.0006 BFGS: 260 16:39:36 -58.399543 0.0006 BFGS: 261 16:39:36 -58.399543 0.0006 BFGS: 262 16:39:36 -58.399543 0.0006 BFGS: 263 16:39:37 -58.399544 0.0006 BFGS: 264 16:39:37 -58.399544 0.0006 BFGS: 265 16:39:37 -58.399544 0.0006 BFGS: 266 16:39:37 -58.399544 0.0006 BFGS: 267 16:39:37 -58.399545 0.0006 BFGS: 268 16:39:37 -58.399547 0.0005 BFGS: 269 16:39:37 -58.399548 0.0005 BFGS: 270 16:39:37 -58.399548 0.0005 BFGS: 271 16:39:37 -58.399548 0.0005 BFGS: 272 16:39:37 -58.399548 0.0005 BFGS: 273 16:39:37 -58.399548 0.0005 BFGS: 274 16:39:37 -58.399548 0.0005 BFGS: 275 16:39:37 -58.399549 0.0005 BFGS: 276 16:39:37 -58.399549 0.0005 BFGS: 277 16:39:37 -58.399549 0.0005 BFGS: 278 16:39:37 -58.399549 0.0005 BFGS: 279 16:39:38 -58.399550 0.0005 BFGS: 280 16:39:38 -58.399550 0.0005 BFGS: 281 16:39:38 -58.399551 0.0005 BFGS: 282 16:39:38 -58.399551 0.0005 BFGS: 283 16:39:38 -58.399551 0.0005 BFGS: 284 16:39:38 -58.399551 0.0005 BFGS: 285 16:39:38 -58.399551 0.0005 BFGS: 286 16:39:38 -58.399551 0.0005 BFGS: 287 16:39:38 -58.399551 0.0005 BFGS: 288 16:39:38 -58.399551 0.0005 BFGS: 289 16:39:38 -58.399552 0.0005 BFGS: 290 16:39:38 -58.399553 0.0005 BFGS: 291 16:39:38 -58.399554 0.0005 BFGS: 292 16:39:38 -58.399554 0.0005 BFGS: 293 16:39:38 -58.399555 0.0005 BFGS: 294 16:39:38 -58.399555 0.0005 BFGS: 295 16:39:38 -58.399555 0.0005 BFGS: 296 16:39:38 -58.399555 0.0005 BFGS: 297 16:39:38 -58.399555 0.0005 BFGS: 298 16:39:38 -58.399555 0.0005 BFGS: 299 16:39:39 -58.399556 0.0005 BFGS: 300 16:39:39 -58.399557 0.0005 BFGS: 301 16:39:39 -58.399559 0.0004 BFGS: 302 16:39:39 -58.399560 0.0004 BFGS: 303 16:39:39 -58.399560 0.0004 BFGS: 304 16:39:39 -58.399560 0.0004 BFGS: 305 16:39:39 -58.399560 0.0004 BFGS: 306 16:39:39 -58.399560 0.0004 BFGS: 307 16:39:40 -58.399560 0.0004 BFGS: 308 16:39:40 -58.399560 0.0004 BFGS: 309 16:39:40 -58.399560 0.0004 BFGS: 310 16:39:40 -58.399561 0.0004 BFGS: 311 16:39:40 -58.399561 0.0004 BFGS: 312 16:39:40 -58.399561 0.0004 BFGS: 313 16:39:40 -58.399561 0.0004 BFGS: 314 16:39:40 -58.399561 0.0004 BFGS: 315 16:39:40 -58.399561 0.0004 BFGS: 316 16:39:40 -58.399561 0.0004 BFGS: 317 16:39:40 -58.399561 0.0004 BFGS: 318 16:39:40 -58.399561 0.0004 BFGS: 319 16:39:40 -58.399561 0.0004 BFGS: 320 16:39:40 -58.399561 0.0004 BFGS: 321 16:39:41 -58.399561 0.0004 BFGS: 322 16:39:41 -58.399561 0.0004 BFGS: 323 16:39:41 -58.399561 0.0004 BFGS: 324 16:39:41 -58.399561 0.0004 BFGS: 325 16:39:41 -58.399561 0.0004 BFGS: 326 16:39:41 -58.399561 0.0004 BFGS: 327 16:39:41 -58.399561 0.0004 BFGS: 328 16:39:41 -58.399561 0.0004 BFGS: 329 16:39:41 -58.399561 0.0004 BFGS: 330 16:39:41 -58.399561 0.0004 BFGS: 331 16:39:41 -58.399561 0.0004 BFGS: 332 16:39:41 -58.399561 0.0004 BFGS: 333 16:39:41 -58.399561 0.0004 BFGS: 334 16:39:41 -58.399561 0.0004 BFGS: 335 16:39:42 -58.399561 0.0004 BFGS: 336 16:39:42 -58.399562 0.0004 BFGS: 337 16:39:42 -58.399562 0.0004 BFGS: 338 16:39:42 -58.399562 0.0004 BFGS: 339 16:39:42 -58.399563 0.0004 BFGS: 340 16:39:42 -58.399564 0.0004 BFGS: 341 16:39:42 -58.399568 0.0003 BFGS: 342 16:39:42 -58.399577 0.0003 BFGS: 343 16:39:42 -58.399591 0.0004 BFGS: 344 16:39:42 -58.399512 0.0006 BFGS: 345 16:39:42 -58.399620 0.0004 BFGS: 346 16:39:42 -58.399632 0.0003 BFGS: 347 16:39:42 -58.399634 0.0003 BFGS: 348 16:39:43 -58.399637 0.0003 BFGS: 349 16:39:43 -58.399637 0.0003 BFGS: 350 16:39:43 -58.399637 0.0003 BFGS: 351 16:39:43 -58.399637 0.0004 BFGS: 352 16:39:43 -58.399637 0.0004 BFGS: 353 16:39:43 -58.399638 0.0004 BFGS: 354 16:39:43 -58.399640 0.0004 BFGS: 355 16:39:43 -58.399645 0.0004 BFGS: 356 16:39:43 -58.399653 0.0004 BFGS: 357 16:39:43 -58.399643 0.0004 BFGS: 358 16:39:43 -58.399660 0.0003 BFGS: 359 16:39:44 -58.399660 0.0003 BFGS: 360 16:39:44 -58.399660 0.0003 BFGS: 361 16:39:44 -58.399661 0.0003 BFGS: 362 16:39:44 -58.399661 0.0003 BFGS: 363 16:39:44 -58.399661 0.0003 BFGS: 364 16:39:44 -58.399661 0.0003 BFGS: 365 16:39:44 -58.399661 0.0003 BFGS: 366 16:39:45 -58.399661 0.0003 BFGS: 367 16:39:45 -58.399661 0.0003 BFGS: 368 16:39:45 -58.399661 0.0003 BFGS: 369 16:39:45 -58.399661 0.0003 BFGS: 370 16:39:45 -58.399661 0.0003 BFGS: 371 16:39:45 -58.399663 0.0004 BFGS: 372 16:39:45 -58.399666 0.0004 BFGS: 373 16:39:45 -58.399673 0.0004 BFGS: 374 16:39:46 -58.399682 0.0003 BFGS: 375 16:39:46 -58.399689 0.0002 BFGS: 376 16:39:46 -58.399691 0.0001 BFGS: 377 16:39:46 -58.399691 0.0000 BFGS: 378 16:39:47 -58.399691 0.0000 BFGS: 379 16:39:47 -58.399691 0.0000 BFGS: 380 16:39:47 -58.399691 0.0000 Minimization converged after 380 steps. Maximum force component: 1.611058140450132e-09 eV/Angstrom Maximum stress component: 1.2503483868201822e-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 = [[6.33824915e-01 0.00000000e+00 3.78966445e-32] [3.66175085e-01 9.48330068e-35 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 3.59089307e-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 3.59089307e-03] [1.20741492e-01 8.96809171e-01 9.58222100e-01] [8.79258508e-01 1.03190829e-01 4.58222100e-01] [8.79258508e-01 8.96809171e-01 5.41777900e-01] [1.20741492e-01 1.03190829e-01 4.17778995e-02] [6.20741492e-01 3.96809171e-01 9.58222100e-01] [3.79258508e-01 6.03190829e-01 4.58222100e-01] [3.79258508e-01 3.96809171e-01 5.41777900e-01] [6.20741492e-01 6.03190829e-01 4.17778995e-02] [3.59967305e-01 6.47619395e-03 8.96600926e-01] [6.40032695e-01 9.93523806e-01 3.96600926e-01] [6.40032695e-01 6.47619395e-03 6.03399074e-01] [3.59967305e-01 9.93523806e-01 1.03399074e-01] [8.59967305e-01 5.06476194e-01 8.96600926e-01] [1.40032695e-01 4.93523806e-01 3.96600926e-01] [1.40032695e-01 5.06476194e-01 6.03399074e-01] [8.59967305e-01 4.93523806e-01 1.03399074e-01] [8.64415200e-01 9.71510303e-01 9.03674209e-01] [1.35584800e-01 2.84896974e-02 4.03674209e-01] [1.35584800e-01 9.71510303e-01 5.96325791e-01] [8.64415200e-01 2.84896974e-02 9.63257910e-02] [3.64415200e-01 4.71510303e-01 9.03674209e-01] [6.35584800e-01 5.28489697e-01 4.03674209e-01] [6.35584800e-01 4.71510303e-01 5.96325791e-01] [3.64415200e-01 5.28489697e-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] [3.87229144e-01 2.49015858e-01 7.96858135e-01] [6.12770856e-01 7.50984142e-01 2.96858135e-01] [6.12770856e-01 2.49015858e-01 7.03141865e-01] [3.87229144e-01 7.50984142e-01 2.03141865e-01] [8.87229144e-01 7.49015858e-01 7.96858135e-01] [1.12770856e-01 2.50984142e-01 2.96858135e-01] [1.12770856e-01 7.49015858e-01 7.03141865e-01] [8.87229144e-01 2.50984142e-01 2.03141865e-01] [6.27422320e-01 9.46527556e-01 7.85744296e-01] [3.72577680e-01 5.34724435e-02 2.85744296e-01] [3.72577680e-01 9.46527556e-01 7.14255704e-01] [6.27422320e-01 5.34724435e-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 2.32889574e-03 8.00849197e-01] [8.62814839e-01 9.97671104e-01 3.00849197e-01] [8.62814839e-01 2.32889574e-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([17.958343785729173, 12.684645488330208, 45.559144891565545]) forces = [[-5.55437961e-10 0.00000000e+00 0.00000000e+00] [ 5.55437961e-10 0.00000000e+00 -7.01949771e-32] [-5.55437961e-10 0.00000000e+00 0.00000000e+00] [ 5.55437961e-10 0.00000000e+00 -1.75487443e-31] [ 5.52653305e-10 5.06232748e-10 -2.55911413e-10] [-5.52653305e-10 -5.06232748e-10 -2.55911413e-10] [-5.52653305e-10 5.06232748e-10 2.55911413e-10] [ 5.52653305e-10 -5.06232748e-10 2.55911413e-10] [ 5.52653305e-10 5.06232748e-10 -2.55911413e-10] [-5.52653305e-10 -5.06232748e-10 -2.55911413e-10] [-5.52653305e-10 5.06232748e-10 2.55911413e-10] [ 5.52653305e-10 -5.06232748e-10 2.55911413e-10] [-1.23002724e-09 4.41111838e-10 -7.42258331e-10] [ 1.23002724e-09 -4.41111838e-10 -7.42258331e-10] [ 1.23002724e-09 4.41111838e-10 7.42258331e-10] [-1.23002724e-09 -4.41111838e-10 7.42258331e-10] [-1.23002724e-09 4.41111838e-10 -7.42258331e-10] [ 1.23002724e-09 -4.41111838e-10 -7.42258331e-10] [ 1.23002724e-09 4.41111838e-10 7.42258331e-10] [-1.23002724e-09 -4.41111838e-10 7.42258331e-10] [ 1.49595020e-09 -4.19680666e-10 -1.21976286e-10] [-1.49595020e-09 4.19680666e-10 -1.21976286e-10] [-1.49595020e-09 -4.19680666e-10 1.21976286e-10] [ 1.49595020e-09 4.19680666e-10 1.21976286e-10] [ 1.49595020e-09 -4.19680666e-10 -1.21976286e-10] [-1.49595020e-09 4.19680666e-10 -1.21976286e-10] [-1.49595020e-09 -4.19680666e-10 1.21976286e-10] [ 1.49595020e-09 4.19680666e-10 1.21976286e-10] [ 2.45738200e-10 -8.41976154e-10 1.08130870e-09] [-2.45738200e-10 8.41976154e-10 1.08130870e-09] [-2.45738200e-10 -8.41976154e-10 -1.08130870e-09] [ 2.45738200e-10 8.41976154e-10 -1.08130870e-09] [ 2.45738200e-10 -8.41976154e-10 1.08130870e-09] [-2.45738200e-10 8.41976154e-10 1.08130870e-09] [-2.45738200e-10 -8.41976154e-10 -1.08130870e-09] [ 2.45738200e-10 8.41976154e-10 -1.08130870e-09] [-1.54316722e-09 -1.25552672e-09 -1.10361543e-09] [ 1.54316722e-09 1.25552672e-09 -1.10361543e-09] [ 1.54316722e-09 -1.25552672e-09 1.10361543e-09] [-1.54316722e-09 1.25552672e-09 1.10361543e-09] [-1.54316722e-09 -1.25552672e-09 -1.10361543e-09] [ 1.54316722e-09 1.25552672e-09 -1.10361543e-09] [ 1.54316722e-09 -1.25552672e-09 1.10361543e-09] [-1.54316722e-09 1.25552672e-09 1.10361543e-09] [ 1.60519128e-10 2.71427627e-10 5.35320342e-10] [-1.60519128e-10 -2.71427627e-10 5.35320342e-10] [-1.60519128e-10 2.71427627e-10 -5.35320342e-10] [ 1.60519128e-10 -2.71427627e-10 -5.35320342e-10] [ 1.60519128e-10 2.71427627e-10 5.35320342e-10] [-1.60519128e-10 -2.71427627e-10 5.35320342e-10] [-1.60519128e-10 2.71427627e-10 -5.35320342e-10] [ 1.60519128e-10 -2.71427627e-10 -5.35320342e-10] [ 9.59686211e-10 -5.11892015e-11 -6.45515147e-10] [-9.59686211e-10 5.11892015e-11 -6.45515147e-10] [-9.59686211e-10 -5.11892015e-11 6.45515147e-10] [ 9.59686211e-10 5.11892015e-11 6.45515147e-10] [ 9.59686211e-10 -5.11892015e-11 -6.45515147e-10] [-9.59686211e-10 5.11892015e-11 -6.45515147e-10] [-9.59686211e-10 -5.11892015e-11 6.45515147e-10] [ 9.59686211e-10 5.11892015e-11 6.45515147e-10] [ 9.37607441e-10 8.54770457e-10 -1.89507341e-10] [-9.37607441e-10 -8.54770457e-10 -1.89507341e-10] [-9.37607441e-10 8.54770457e-10 1.89507341e-10] [ 9.37607441e-10 -8.54770457e-10 1.89507341e-10] [ 9.37607441e-10 8.54770457e-10 -1.89507341e-10] [-9.37607441e-10 -8.54770457e-10 -1.89507341e-10] [-9.37607441e-10 8.54770457e-10 1.89507341e-10] [ 9.37607441e-10 -8.54770457e-10 1.89507341e-10] [-1.61105814e-09 1.19757819e-09 -4.78129956e-10] [ 1.61105814e-09 -1.19757819e-09 -4.78129956e-10] [ 1.61105814e-09 1.19757819e-09 4.78129956e-10] [-1.61105814e-09 -1.19757819e-09 4.78129956e-10] [-1.61105814e-09 1.19757819e-09 -4.78129956e-10] [ 1.61105814e-09 -1.19757819e-09 -4.78129956e-10] [ 1.61105814e-09 1.19757819e-09 4.78129956e-10] [-1.61105814e-09 -1.19757819e-09 4.78129956e-10] [ 1.35658299e-09 -8.59520254e-10 -1.42811703e-09] [-1.35658299e-09 8.59520254e-10 -1.42811703e-09] [-1.35658299e-09 -8.59520254e-10 1.42811703e-09] [ 1.35658299e-09 8.59520254e-10 1.42811703e-09] [ 1.35658299e-09 -8.59520254e-10 -1.42811703e-09] [-1.35658299e-09 8.59520254e-10 -1.42811703e-09] [-1.35658299e-09 -8.59520254e-10 1.42811703e-09] [ 1.35658299e-09 8.59520254e-10 1.42811703e-09]] stress = [-3.70213385e-12 6.80195760e-12 1.25034839e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.6952344212040733 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0