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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 15:48:31 -186.191152 3.188870 BFGS: 1 15:48:31 -186.636825 3.191059 BFGS: 2 15:48:31 -187.120106 3.193611 BFGS: 3 15:48:31 -187.599132 3.195914 BFGS: 4 15:48:31 -188.074941 3.198221 BFGS: 5 15:48:31 -188.548214 3.200394 BFGS: 6 15:48:31 -189.019399 3.202553 BFGS: 7 15:48:31 -189.488818 3.204655 BFGS: 8 15:48:32 -189.956731 3.206727 BFGS: 9 15:48:32 -190.423323 3.208936 BFGS: 10 15:48:32 -190.888722 3.210866 BFGS: 11 15:48:32 -191.353083 3.212634 BFGS: 12 15:48:32 -191.816453 3.214314 BFGS: 13 15:48:32 -192.278922 3.215910 BFGS: 14 15:48:32 -192.740567 3.217564 BFGS: 15 15:48:32 -193.201432 3.218923 BFGS: 16 15:48:32 -193.661547 3.220188 BFGS: 17 15:48:32 -194.120963 3.221359 BFGS: 18 15:48:32 -194.579795 3.224974 BFGS: 19 15:48:32 -195.037908 3.226148 BFGS: 20 15:48:32 -195.495435 3.227093 BFGS: 21 15:48:32 -195.952411 3.228063 BFGS: 22 15:48:32 -196.408833 3.228807 BFGS: 23 15:48:32 -196.864736 3.229560 BFGS: 24 15:48:32 -197.320162 3.230087 BFGS: 25 15:48:32 -197.775059 3.230447 BFGS: 26 15:48:32 -198.229447 3.230907 BFGS: 27 15:48:32 -198.683356 3.231119 BFGS: 28 15:48:32 -199.136767 3.231197 BFGS: 29 15:48:32 -199.589684 3.231280 BFGS: 30 15:48:32 -200.042111 3.231129 BFGS: 31 15:48:32 -200.494031 3.230916 BFGS: 32 15:48:32 -200.945447 3.230522 BFGS: 33 15:48:32 -201.396338 3.229948 BFGS: 34 15:48:32 -201.846696 3.229304 BFGS: 35 15:48:32 -202.296525 3.228538 BFGS: 36 15:48:32 -202.745850 3.227902 BFGS: 37 15:48:32 -203.194631 3.226877 BFGS: 38 15:48:32 -203.642854 3.225660 BFGS: 39 15:48:32 -204.090507 3.224325 BFGS: 40 15:48:32 -204.537606 3.222950 BFGS: 41 15:48:32 -204.984156 3.221512 BFGS: 42 15:48:32 -205.430107 3.219978 BFGS: 43 15:48:32 -205.875501 3.218521 BFGS: 44 15:48:32 -206.320252 3.216476 BFGS: 45 15:48:32 -206.764365 3.214301 BFGS: 46 15:48:32 -207.207836 3.212181 BFGS: 47 15:48:32 -207.650626 3.209754 BFGS: 48 15:48:32 -208.092749 3.207300 BFGS: 49 15:48:33 -208.534190 3.204575 BFGS: 50 15:48:33 -208.974929 3.201646 BFGS: 51 15:48:33 -209.414959 3.198679 BFGS: 52 15:48:33 -209.854243 3.195423 BFGS: 53 15:48:33 -210.292780 3.192068 BFGS: 54 15:48:33 -210.730554 3.188549 BFGS: 55 15:48:33 -211.167551 3.184880 BFGS: 56 15:48:33 -211.603803 3.181228 BFGS: 57 15:48:33 -212.039325 3.177629 BFGS: 58 15:48:33 -212.474060 3.173623 BFGS: 59 15:48:33 -212.907977 3.169406 BFGS: 60 15:48:33 -213.341050 3.165093 BFGS: 61 15:48:33 -213.773250 3.160679 BFGS: 62 15:48:33 -214.204559 3.155924 BFGS: 63 15:48:33 -214.634992 3.151213 BFGS: 64 15:48:33 -215.064528 3.145923 BFGS: 65 15:48:33 -215.493176 3.141242 BFGS: 66 15:48:33 -215.920873 3.135602 BFGS: 67 15:48:33 -216.347646 3.130134 BFGS: 68 15:48:33 -216.773471 3.124329 BFGS: 69 15:48:33 -217.198356 3.118453 BFGS: 70 15:48:33 -217.622282 3.112926 BFGS: 71 15:48:33 -218.045194 3.106328 BFGS: 72 15:48:33 -218.467078 3.099889 BFGS: 73 15:48:33 -218.887885 3.093350 BFGS: 74 15:48:33 -219.307634 3.086277 BFGS: 75 15:48:33 -219.726310 3.079108 BFGS: 76 15:48:33 -220.143879 3.071631 BFGS: 77 15:48:33 -220.560358 3.064000 BFGS: 78 15:48:33 -220.975756 3.056191 BFGS: 79 15:48:33 -221.390017 3.047977 BFGS: 80 15:48:33 -221.803127 3.039913 BFGS: 81 15:48:33 -222.215066 3.031681 BFGS: 82 15:48:33 -222.625825 3.023878 BFGS: 83 15:48:33 -223.035353 3.015528 BFGS: 84 15:48:33 -223.443676 3.006484 BFGS: 85 15:48:33 -223.850764 2.997098 BFGS: 86 15:48:34 -224.256616 2.987692 BFGS: 87 15:48:34 -224.661201 2.977905 BFGS: 88 15:48:34 -225.064514 2.967755 BFGS: 89 15:48:34 -225.466532 2.957347 BFGS: 90 15:48:34 -225.867234 2.947061 BFGS: 91 15:48:34 -226.266571 2.936237 BFGS: 92 15:48:34 -226.664557 2.925356 BFGS: 93 15:48:34 -227.061182 2.914078 BFGS: 94 15:48:34 -227.456438 2.902744 BFGS: 95 15:48:34 -227.850285 2.891055 BFGS: 96 15:48:34 -228.242720 2.879094 BFGS: 97 15:48:34 -228.633707 2.866826 BFGS: 98 15:48:34 -229.023249 2.854403 BFGS: 99 15:48:34 -229.411341 2.841681 BFGS: 100 15:48:34 -229.797971 2.828728 BFGS: 101 15:48:34 -230.183109 2.815444 BFGS: 102 15:48:34 -230.566724 2.802069 BFGS: 103 15:48:34 -230.948785 2.788525 BFGS: 104 15:48:34 -231.329272 2.774458 BFGS: 105 15:48:34 -231.708175 2.760078 BFGS: 106 15:48:34 -232.085496 2.745527 BFGS: 107 15:48:34 -232.461206 2.730732 BFGS: 108 15:48:34 -232.835290 2.715740 BFGS: 109 15:48:34 -233.207692 2.700268 BFGS: 110 15:48:34 -233.578432 2.684642 BFGS: 111 15:48:34 -233.947505 2.668622 BFGS: 112 15:48:34 -234.314895 2.652673 BFGS: 113 15:48:34 -234.680595 2.636521 BFGS: 114 15:48:34 -235.044600 2.619969 BFGS: 115 15:48:34 -235.406821 2.603274 BFGS: 116 15:48:34 -235.767262 2.586298 BFGS: 117 15:48:34 -236.125907 2.568518 BFGS: 118 15:48:34 -236.482747 2.551484 BFGS: 119 15:48:34 -236.837701 2.533168 BFGS: 120 15:48:34 -237.190805 2.516339 BFGS: 121 15:48:34 -237.542017 2.500752 BFGS: 122 15:48:34 -237.891295 2.485278 BFGS: 123 15:48:34 -238.238648 2.469250 BFGS: 124 15:48:34 -238.584060 2.453170 BFGS: 125 15:48:35 -238.927495 2.436980 BFGS: 126 15:48:35 -239.268952 2.420281 BFGS: 127 15:48:35 -239.608404 2.403245 BFGS: 128 15:48:35 -239.945797 2.385857 BFGS: 129 15:48:35 -240.281116 2.368159 BFGS: 130 15:48:35 -240.614327 2.350407 BFGS: 131 15:48:35 -240.945436 2.332046 BFGS: 132 15:48:35 -241.274390 2.313634 BFGS: 133 15:48:35 -241.601214 2.295466 BFGS: 134 15:48:35 -241.925915 2.276476 BFGS: 135 15:48:35 -242.248383 2.256925 BFGS: 136 15:48:35 -242.568585 2.237296 BFGS: 137 15:48:35 -242.886509 2.217437 BFGS: 138 15:48:35 -243.202152 2.197203 BFGS: 139 15:48:35 -243.515455 2.176668 BFGS: 140 15:48:35 -243.826423 2.156069 BFGS: 141 15:48:35 -244.135034 2.134946 BFGS: 142 15:48:35 -244.441236 2.113555 BFGS: 143 15:48:35 -244.745014 2.091869 BFGS: 144 15:48:35 -245.046331 2.069737 BFGS: 145 15:48:35 -245.345140 2.047008 BFGS: 146 15:48:35 -245.641399 2.024170 BFGS: 147 15:48:35 -245.935082 2.000745 BFGS: 148 15:48:35 -246.226142 1.977005 BFGS: 149 15:48:35 -246.514560 1.953040 BFGS: 150 15:48:35 -246.800119 1.929007 BFGS: 151 15:48:35 -247.082561 1.904444 BFGS: 152 15:48:35 -247.361843 1.879639 BFGS: 153 15:48:35 -247.637928 1.854320 BFGS: 154 15:48:35 -247.910791 1.828804 BFGS: 155 15:48:35 -248.180437 1.802954 BFGS: 156 15:48:35 -248.446802 1.776500 BFGS: 157 15:48:35 -248.709842 1.749938 BFGS: 158 15:48:35 -248.969515 1.722804 BFGS: 159 15:48:35 -249.225790 1.695497 BFGS: 160 15:48:35 -249.478672 1.667905 BFGS: 161 15:48:35 -249.728094 1.639925 BFGS: 162 15:48:35 -249.974005 1.611706 BFGS: 163 15:48:35 -250.216397 1.583442 BFGS: 164 15:48:35 -250.455194 1.554218 BFGS: 165 15:48:35 -250.690354 1.524621 BFGS: 166 15:48:36 -250.921833 1.494669 BFGS: 167 15:48:36 -251.149615 1.464449 BFGS: 168 15:48:36 -251.373624 1.433995 BFGS: 169 15:48:36 -251.593845 1.403411 BFGS: 170 15:48:36 -251.810226 1.372100 BFGS: 171 15:48:36 -252.022704 1.340286 BFGS: 172 15:48:36 -252.231228 1.308507 BFGS: 173 15:48:36 -252.435767 1.276202 BFGS: 174 15:48:36 -252.636252 1.243260 BFGS: 175 15:48:36 -252.832620 1.209943 BFGS: 176 15:48:36 -253.024863 1.176661 BFGS: 177 15:48:36 -253.212893 1.142648 BFGS: 178 15:48:36 -253.396660 1.108459 BFGS: 179 15:48:36 -253.576082 1.073705 BFGS: 180 15:48:36 -253.751107 1.038947 BFGS: 181 15:48:36 -253.921645 1.003317 BFGS: 182 15:48:36 -254.087643 0.983178 BFGS: 183 15:48:36 -254.249012 0.969899 BFGS: 184 15:48:36 -254.405656 0.955606 BFGS: 185 15:48:36 -254.557515 0.940248 BFGS: 186 15:48:36 -254.704473 0.923772 BFGS: 187 15:48:36 -254.846467 0.906127 BFGS: 188 15:48:36 -254.983416 0.887311 BFGS: 189 15:48:36 -255.115221 0.867288 BFGS: 190 15:48:36 -255.241797 0.845784 BFGS: 191 15:48:36 -255.362993 0.822896 BFGS: 192 15:48:36 -255.478713 0.798481 BFGS: 193 15:48:36 -255.588863 0.772490 BFGS: 194 15:48:36 -255.693319 0.744837 BFGS: 195 15:48:36 -255.791999 0.715429 BFGS: 196 15:48:36 -255.884765 0.684186 BFGS: 197 15:48:36 -255.971487 0.650963 BFGS: 198 15:48:36 -256.052065 0.615622 BFGS: 199 15:48:36 -256.126390 0.578058 BFGS: 200 15:48:36 -256.194335 0.538027 BFGS: 201 15:48:36 -256.255846 0.495447 BFGS: 202 15:48:36 -256.310798 0.449922 BFGS: 203 15:48:36 -256.359169 0.401137 BFGS: 204 15:48:36 -256.400987 0.348626 BFGS: 205 15:48:37 -256.436416 0.291722 BFGS: 206 15:48:37 -256.465948 0.295103 BFGS: 207 15:48:37 -256.490833 0.344390 BFGS: 208 15:48:37 -256.514478 0.393125 BFGS: 209 15:48:37 -256.541479 0.422052 BFGS: 210 15:48:37 -256.591045 0.421704 BFGS: 211 15:48:37 -256.627504 0.388877 BFGS: 212 15:48:37 -256.657564 0.346194 BFGS: 213 15:48:37 -256.682352 0.300138 BFGS: 214 15:48:37 -256.701972 0.253616 BFGS: 215 15:48:37 -256.717067 0.208917 BFGS: 216 15:48:37 -256.728889 0.177769 BFGS: 217 15:48:37 -256.739555 0.216122 BFGS: 218 15:48:37 -256.751644 0.248950 BFGS: 219 15:48:37 -256.766914 0.275697 BFGS: 220 15:48:37 -256.786019 0.296936 BFGS: 221 15:48:37 -256.809106 0.312858 BFGS: 222 15:48:37 -256.835796 0.323620 BFGS: 223 15:48:37 -256.865618 0.329557 BFGS: 224 15:48:37 -256.897953 0.331355 BFGS: 225 15:48:37 -256.932186 0.328991 BFGS: 226 15:48:37 -256.967501 0.322940 BFGS: 227 15:48:37 -257.002803 0.315049 BFGS: 228 15:48:38 -257.034903 0.312667 BFGS: 229 15:48:38 -257.064245 0.308369 BFGS: 230 15:48:38 -257.091165 0.302379 BFGS: 231 15:48:38 -257.115926 0.295613 BFGS: 232 15:48:38 -257.138794 0.287456 BFGS: 233 15:48:38 -257.160017 0.278732 BFGS: 234 15:48:38 -257.179808 0.269405 BFGS: 235 15:48:38 -257.198424 0.259837 BFGS: 236 15:48:38 -257.216109 0.250137 BFGS: 237 15:48:38 -257.233073 0.239925 BFGS: 238 15:48:38 -257.249607 0.229455 BFGS: 239 15:48:38 -257.265889 0.244291 BFGS: 240 15:48:38 -257.282169 0.261712 BFGS: 241 15:48:38 -257.298665 0.278616 BFGS: 242 15:48:38 -257.315544 0.294450 BFGS: 243 15:48:38 -257.332991 0.309196 BFGS: 244 15:48:38 -257.351107 0.323019 BFGS: 245 15:48:38 -257.370019 0.335668 BFGS: 246 15:48:38 -257.389838 0.346731 BFGS: 247 15:48:38 -257.410221 0.356233 BFGS: 248 15:48:38 -257.430848 0.364350 BFGS: 249 15:48:38 -257.451516 0.370592 BFGS: 250 15:48:38 -257.472370 0.374870 BFGS: 251 15:48:38 -257.493455 0.377373 BFGS: 252 15:48:38 -257.514711 0.378227 BFGS: 253 15:48:38 -257.536029 0.377449 BFGS: 254 15:48:38 -257.557311 0.375153 BFGS: 255 15:48:38 -257.578512 0.370960 BFGS: 256 15:48:39 -257.599596 0.365650 BFGS: 257 15:48:39 -257.620294 0.358734 BFGS: 258 15:48:39 -257.640751 0.350732 BFGS: 259 15:48:39 -257.660687 0.341212 BFGS: 260 15:48:39 -257.680207 0.330514 BFGS: 261 15:48:39 -257.699137 0.318856 BFGS: 262 15:48:39 -257.717365 0.306182 BFGS: 263 15:48:39 -257.734892 0.292836 BFGS: 264 15:48:39 -257.751594 0.278530 BFGS: 265 15:48:39 -257.767408 0.263541 BFGS: 266 15:48:39 -257.782337 0.248131 BFGS: 267 15:48:39 -257.796308 0.232064 BFGS: 268 15:48:39 -257.809340 0.216031 BFGS: 269 15:48:39 -257.821333 0.199629 BFGS: 270 15:48:39 -257.832372 0.182811 BFGS: 271 15:48:39 -257.842526 0.166016 BFGS: 272 15:48:39 -257.851797 0.149019 BFGS: 273 15:48:39 -257.860281 0.132862 BFGS: 274 15:48:39 -257.867891 0.116315 BFGS: 275 15:48:39 -257.874872 0.100119 BFGS: 276 15:48:39 -257.881314 0.084210 BFGS: 277 15:48:39 -257.887369 0.072240 BFGS: 278 15:48:39 -257.893182 0.067244 BFGS: 279 15:48:39 -257.898933 0.067087 BFGS: 280 15:48:39 -257.904837 0.066768 BFGS: 281 15:48:39 -257.911147 0.074916 BFGS: 282 15:48:40 -257.918230 0.082112 BFGS: 283 15:48:40 -257.926497 0.086827 BFGS: 284 15:48:40 -257.934993 0.084049 BFGS: 285 15:48:40 -257.941162 0.072978 BFGS: 286 15:48:40 -257.946747 0.057856 BFGS: 287 15:48:40 -257.950858 0.068796 BFGS: 288 15:48:40 -257.954394 0.079205 BFGS: 289 15:48:40 -257.959535 0.080140 BFGS: 290 15:48:40 -257.966761 0.066962 BFGS: 291 15:48:40 -257.971329 0.063826 BFGS: 292 15:48:40 -257.975244 0.063163 BFGS: 293 15:48:40 -257.978781 0.065189 BFGS: 294 15:48:40 -257.982040 0.066125 BFGS: 295 15:48:40 -257.985077 0.067993 BFGS: 296 15:48:40 -257.988078 0.078858 BFGS: 297 15:48:40 -257.991483 0.091181 BFGS: 298 15:48:40 -257.994839 0.096835 BFGS: 299 15:48:40 -257.999869 0.094099 BFGS: 300 15:48:40 -258.003577 0.082052 BFGS: 301 15:48:40 -258.006560 0.065719 BFGS: 302 15:48:40 -258.009873 0.043363 BFGS: 303 15:48:40 -258.013866 0.036019 BFGS: 304 15:48:40 -258.019126 0.042288 BFGS: 305 15:48:40 -258.023131 0.045269 BFGS: 306 15:48:40 -258.026327 0.045765 BFGS: 307 15:48:40 -258.029127 0.044664 BFGS: 308 15:48:40 -258.031700 0.042005 BFGS: 309 15:48:40 -258.034083 0.037846 BFGS: 310 15:48:41 -258.036451 0.037088 BFGS: 311 15:48:41 -258.038692 0.037377 BFGS: 312 15:48:41 -258.041274 0.036758 BFGS: 313 15:48:41 -258.044505 0.044116 BFGS: 314 15:48:41 -258.047185 0.041628 BFGS: 315 15:48:41 -258.049577 0.033045 BFGS: 316 15:48:41 -258.052077 0.043371 BFGS: 317 15:48:41 -258.054248 0.051781 BFGS: 318 15:48:41 -258.055691 0.051346 BFGS: 319 15:48:41 -258.056991 0.048266 BFGS: 320 15:48:41 -258.058327 0.044139 BFGS: 321 15:48:41 -258.059834 0.045130 BFGS: 322 15:48:41 -258.061536 0.046023 BFGS: 323 15:48:41 -258.063509 0.046387 BFGS: 324 15:48:41 -258.065758 0.046204 BFGS: 325 15:48:41 -258.068137 0.045647 BFGS: 326 15:48:41 -258.070585 0.044822 BFGS: 327 15:48:41 -258.073060 0.043910 BFGS: 328 15:48:41 -258.075467 0.045180 BFGS: 329 15:48:41 -258.077876 0.049958 BFGS: 330 15:48:41 -258.080510 0.055387 BFGS: 331 15:48:41 -258.083561 0.061201 BFGS: 332 15:48:41 -258.087122 0.068006 BFGS: 333 15:48:41 -258.091246 0.075298 BFGS: 334 15:48:41 -258.095977 0.082677 BFGS: 335 15:48:41 -258.101361 0.090435 BFGS: 336 15:48:41 -258.107479 0.099165 BFGS: 337 15:48:41 -258.114393 0.107796 BFGS: 338 15:48:41 -258.122288 0.121467 BFGS: 339 15:48:41 -258.131256 0.129457 BFGS: 340 15:48:41 -258.141135 0.138081 BFGS: 341 15:48:41 -258.152037 0.147389 BFGS: 342 15:48:42 -258.164020 0.156998 BFGS: 343 15:48:42 -258.177195 0.166366 BFGS: 344 15:48:42 -258.191563 0.176082 BFGS: 345 15:48:42 -258.207241 0.186197 BFGS: 346 15:48:42 -258.224327 0.196231 BFGS: 347 15:48:42 -258.242892 0.206474 BFGS: 348 15:48:42 -258.263036 0.216963 BFGS: 349 15:48:42 -258.284889 0.227667 BFGS: 350 15:48:42 -258.308483 0.238820 BFGS: 351 15:48:42 -258.333940 0.249873 BFGS: 352 15:48:42 -258.361339 0.261341 BFGS: 353 15:48:42 -258.390813 0.273055 BFGS: 354 15:48:42 -258.422432 0.284801 BFGS: 355 15:48:42 -258.456230 0.296830 BFGS: 356 15:48:42 -258.492330 0.309123 BFGS: 357 15:48:42 -258.530790 0.321683 BFGS: 358 15:48:42 -258.571591 0.334529 BFGS: 359 15:48:42 -258.615038 0.347764 BFGS: 360 15:48:42 -258.661137 0.361513 BFGS: 361 15:48:42 -258.710014 0.375119 BFGS: 362 15:48:42 -258.761623 0.388750 BFGS: 363 15:48:42 -258.815939 0.402965 BFGS: 364 15:48:42 -258.873189 0.417386 BFGS: 365 15:48:42 -258.933296 0.431719 BFGS: 366 15:48:42 -258.996258 0.446295 BFGS: 367 15:48:42 -259.062096 0.461065 BFGS: 368 15:48:42 -259.130876 0.476037 BFGS: 369 15:48:42 -259.202349 0.490908 BFGS: 370 15:48:42 -259.276687 0.506209 BFGS: 371 15:48:42 -259.353818 0.521585 BFGS: 372 15:48:42 -259.433098 0.536840 BFGS: 373 15:48:42 -259.514439 0.552049 BFGS: 374 15:48:42 -259.597708 0.567194 BFGS: 375 15:48:42 -259.682761 0.582196 BFGS: 376 15:48:43 -259.769552 0.597233 BFGS: 377 15:48:43 -259.857812 0.612346 BFGS: 378 15:48:43 -259.947161 0.627045 BFGS: 379 15:48:43 -260.037711 0.641506 BFGS: 380 15:48:43 -260.129176 0.655668 BFGS: 381 15:48:43 -260.221378 0.669991 BFGS: 382 15:48:43 -260.313990 0.684007 BFGS: 383 15:48:43 -260.407020 0.697407 BFGS: 384 15:48:43 -260.500364 0.710796 BFGS: 385 15:48:43 -260.593622 0.723839 BFGS: 386 15:48:43 -260.686637 0.736072 BFGS: 387 15:48:43 -260.779495 0.748168 BFGS: 388 15:48:43 -260.872092 0.759663 BFGS: 389 15:48:43 -260.964320 0.770917 BFGS: 390 15:48:43 -261.056034 0.781923 BFGS: 391 15:48:43 -261.147019 0.792394 BFGS: 392 15:48:43 -261.237414 0.802564 BFGS: 393 15:48:43 -261.327140 0.812447 BFGS: 394 15:48:43 -261.416016 0.821866 BFGS: 395 15:48:43 -261.504089 0.831096 BFGS: 396 15:48:43 -261.591166 0.839877 BFGS: 397 15:48:43 -261.677222 0.848183 BFGS: 398 15:48:43 -261.762299 0.856193 BFGS: 399 15:48:43 -261.846405 0.863749 BFGS: 400 15:48:43 -261.929511 0.871005 BFGS: 401 15:48:43 -262.011600 0.877785 BFGS: 402 15:48:43 -262.092726 0.884246 BFGS: 403 15:48:43 -262.172854 0.890326 BFGS: 404 15:48:43 -262.251938 0.896292 BFGS: 405 15:48:43 -262.329902 0.901616 BFGS: 406 15:48:44 -262.406887 0.906646 BFGS: 407 15:48:44 -262.482806 0.911157 BFGS: 408 15:48:44 -262.557746 0.915066 BFGS: 409 15:48:44 -262.631742 0.918583 BFGS: 410 15:48:44 -262.704831 0.921697 BFGS: 411 15:48:44 -262.777023 0.924565 BFGS: 412 15:48:44 -262.848324 0.926692 BFGS: 413 15:48:44 -262.919020 0.928900 BFGS: 414 15:48:44 -262.988743 0.930297 BFGS: 415 15:48:44 -263.057621 0.931329 BFGS: 416 15:48:44 -263.125747 0.931805 BFGS: 417 15:48:44 -263.193168 0.931957 BFGS: 418 15:48:44 -263.259953 0.931764 BFGS: 419 15:48:44 -263.326047 0.930906 BFGS: 420 15:48:44 -263.391537 0.929482 BFGS: 421 15:48:44 -263.456518 0.927772 BFGS: 422 15:48:44 -263.520857 0.925461 BFGS: 423 15:48:44 -263.584673 0.922684 BFGS: 424 15:48:44 -263.648057 0.919534 BFGS: 425 15:48:44 -263.711024 0.916098 BFGS: 426 15:48:44 -263.773578 0.911787 BFGS: 427 15:48:44 -263.835742 0.907446 BFGS: 428 15:48:44 -263.897583 0.902350 BFGS: 429 15:48:44 -263.959036 0.896452 BFGS: 430 15:48:44 -264.020504 0.890101 BFGS: 431 15:48:44 -264.081704 0.883675 BFGS: 432 15:48:44 -264.142897 0.877002 BFGS: 433 15:48:44 -264.203538 0.869736 BFGS: 434 15:48:44 -264.264250 0.861587 BFGS: 435 15:48:44 -264.324559 0.852851 BFGS: 436 15:48:44 -264.385187 0.843914 BFGS: 437 15:48:44 -264.445578 0.834654 BFGS: 438 15:48:44 -264.506126 0.823729 BFGS: 439 15:48:44 -264.566978 0.813037 BFGS: 440 15:48:44 -264.628116 0.801294 BFGS: 441 15:48:44 -264.689571 0.789244 BFGS: 442 15:48:44 -264.751403 0.776600 BFGS: 443 15:48:44 -264.813566 0.763543 BFGS: 444 15:48:44 -264.876195 0.750301 BFGS: 445 15:48:45 -264.939078 0.736010 BFGS: 446 15:48:45 -265.002552 0.720917 BFGS: 447 15:48:45 -265.066695 0.706190 BFGS: 448 15:48:45 -265.131299 0.689650 BFGS: 449 15:48:45 -265.196905 0.672577 BFGS: 450 15:48:45 -265.263262 0.655169 BFGS: 451 15:48:45 -265.330360 0.637380 BFGS: 452 15:48:45 -265.398286 0.618659 BFGS: 453 15:48:45 -265.467200 0.599108 BFGS: 454 15:48:45 -265.536997 0.578820 BFGS: 455 15:48:45 -265.607849 0.557990 BFGS: 456 15:48:45 -265.679767 0.536671 BFGS: 457 15:48:45 -265.752744 0.514902 BFGS: 458 15:48:45 -265.826719 0.491814 BFGS: 459 15:48:45 -265.902151 0.468534 BFGS: 460 15:48:45 -265.978823 0.444524 BFGS: 461 15:48:45 -266.056745 0.419778 BFGS: 462 15:48:45 -266.135964 0.394196 BFGS: 463 15:48:45 -266.216713 0.374333 BFGS: 464 15:48:45 -266.298992 0.357061 BFGS: 465 15:48:45 -266.383130 0.345983 BFGS: 466 15:48:45 -266.468709 0.346120 BFGS: 467 15:48:45 -266.556530 0.346383 BFGS: 468 15:48:45 -266.646486 0.345575 BFGS: 469 15:48:45 -266.739104 0.345012 BFGS: 470 15:48:45 -266.834115 0.343067 BFGS: 471 15:48:45 -266.932343 0.341641 BFGS: 472 15:48:45 -267.033610 0.338242 BFGS: 473 15:48:45 -267.138693 0.335706 BFGS: 474 15:48:45 -267.247409 0.330786 BFGS: 475 15:48:45 -267.361907 0.336328 BFGS: 476 15:48:45 -267.480505 0.343197 BFGS: 477 15:48:45 -267.606159 0.349723 BFGS: 478 15:48:45 -267.737563 0.355156 BFGS: 479 15:48:45 -267.877768 0.359781 BFGS: 480 15:48:45 -268.026229 0.362916 BFGS: 481 15:48:45 -268.186464 0.364463 BFGS: 482 15:48:45 -268.358871 0.363547 BFGS: 483 15:48:45 -268.540351 0.359660 BFGS: 484 15:48:46 -268.709796 0.360933 BFGS: 485 15:48:46 -268.867233 0.368218 BFGS: 486 15:48:46 -269.016098 0.371676 BFGS: 487 15:48:46 -269.155041 0.380425 BFGS: 488 15:48:46 -269.287945 0.381159 BFGS: 489 15:48:46 -269.412363 0.373430 BFGS: 490 15:48:46 -269.530795 0.356905 BFGS: 491 15:48:46 -269.642714 0.330979 BFGS: 492 15:48:46 -269.748721 0.311285 BFGS: 493 15:48:46 -269.850506 0.309264 BFGS: 494 15:48:46 -269.932677 0.304201 BFGS: 495 15:48:46 -270.005201 0.298133 BFGS: 496 15:48:46 -270.070930 0.291974 BFGS: 497 15:48:46 -270.133082 0.286337 BFGS: 498 15:48:46 -270.193401 0.281149 BFGS: 499 15:48:46 -270.251830 0.276582 BFGS: 500 15:48:46 -270.308644 0.272547 BFGS: 501 15:48:46 -270.363249 0.269360 BFGS: 502 15:48:46 -270.415617 0.266825 BFGS: 503 15:48:46 -270.465317 0.265036 BFGS: 504 15:48:46 -270.512758 0.264234 BFGS: 505 15:48:46 -270.557621 0.264330 BFGS: 506 15:48:46 -270.600741 0.265611 BFGS: 507 15:48:46 -270.641966 0.268391 BFGS: 508 15:48:46 -270.682896 0.275581 BFGS: 509 15:48:46 -270.724093 0.296431 BFGS: 510 15:48:46 -270.769744 0.315633 BFGS: 511 15:48:46 -270.806685 0.316996 BFGS: 512 15:48:46 -270.849765 0.320420 BFGS: 513 15:48:46 -270.892288 0.326737 BFGS: 514 15:48:46 -270.933529 0.318491 BFGS: 515 15:48:46 -270.977394 0.295696 BFGS: 516 15:48:46 -271.018284 0.268443 BFGS: 517 15:48:46 -271.060860 0.238142 BFGS: 518 15:48:46 -271.102472 0.208209 BFGS: 519 15:48:47 -271.142146 0.207861 BFGS: 520 15:48:47 -271.177990 0.206833 BFGS: 521 15:48:47 -271.210448 0.203020 BFGS: 522 15:48:47 -271.240418 0.195241 BFGS: 523 15:48:47 -271.271388 0.180763 BFGS: 524 15:48:47 -271.299282 0.162776 BFGS: 525 15:48:47 -271.325250 0.145015 BFGS: 526 15:48:47 -271.353038 0.158501 BFGS: 527 15:48:47 -271.380375 0.157794 BFGS: 528 15:48:47 -271.409101 0.149842 BFGS: 529 15:48:47 -271.432559 0.123348 BFGS: 530 15:48:47 -271.453494 0.091408 BFGS: 531 15:48:47 -271.463226 0.091630 BFGS: 532 15:48:47 -271.475751 0.078302 BFGS: 533 15:48:47 -271.482338 0.055354 BFGS: 534 15:48:47 -271.485630 0.057038 BFGS: 535 15:48:47 -271.489152 0.054789 BFGS: 536 15:48:47 -271.493406 0.049060 BFGS: 537 15:48:47 -271.498018 0.040009 BFGS: 538 15:48:47 -271.502298 0.040509 BFGS: 539 15:48:47 -271.505461 0.042829 BFGS: 540 15:48:47 -271.507334 0.037107 BFGS: 541 15:48:47 -271.508552 0.036584 BFGS: 542 15:48:47 -271.509772 0.034970 BFGS: 543 15:48:47 -271.511241 0.034445 BFGS: 544 15:48:47 -271.512924 0.038795 BFGS: 545 15:48:47 -271.514588 0.039972 BFGS: 546 15:48:47 -271.516041 0.037232 BFGS: 547 15:48:47 -271.517276 0.034292 BFGS: 548 15:48:47 -271.518573 0.036631 BFGS: 549 15:48:47 -271.520150 0.032621 BFGS: 550 15:48:47 -271.521845 0.034437 BFGS: 551 15:48:47 -271.523296 0.039981 BFGS: 552 15:48:47 -271.524289 0.039863 BFGS: 553 15:48:47 -271.525075 0.035441 BFGS: 554 15:48:47 -271.525940 0.040045 BFGS: 555 15:48:47 -271.526884 0.044844 BFGS: 556 15:48:47 -271.527756 0.040581 BFGS: 557 15:48:47 -271.528499 0.035406 BFGS: 558 15:48:47 -271.529266 0.032773 BFGS: 559 15:48:48 -271.530162 0.027307 BFGS: 560 15:48:48 -271.531110 0.024983 BFGS: 561 15:48:48 -271.531866 0.020976 BFGS: 562 15:48:48 -271.532396 0.021217 BFGS: 563 15:48:48 -271.532865 0.021377 BFGS: 564 15:48:48 -271.533448 0.025822 BFGS: 565 15:48:48 -271.534224 0.036902 BFGS: 566 15:48:48 -271.535247 0.040268 BFGS: 567 15:48:48 -271.536299 0.031533 BFGS: 568 15:48:48 -271.537051 0.016942 BFGS: 569 15:48:48 -271.537418 0.013705 BFGS: 570 15:48:48 -271.537604 0.014006 BFGS: 571 15:48:48 -271.537787 0.014143 BFGS: 572 15:48:48 -271.537986 0.013195 BFGS: 573 15:48:48 -271.538155 0.013530 BFGS: 574 15:48:48 -271.538270 0.012551 BFGS: 575 15:48:48 -271.538353 0.010820 BFGS: 576 15:48:48 -271.538451 0.008415 BFGS: 577 15:48:48 -271.538552 0.006097 BFGS: 578 15:48:48 -271.538634 0.007777 BFGS: 579 15:48:48 -271.538695 0.008042 BFGS: 580 15:48:48 -271.538763 0.006835 BFGS: 581 15:48:48 -271.538853 0.007202 BFGS: 582 15:48:48 -271.538965 0.007345 BFGS: 583 15:48:48 -271.539059 0.007478 BFGS: 584 15:48:48 -271.539115 0.006418 BFGS: 585 15:48:48 -271.539153 0.004573 BFGS: 586 15:48:48 -271.539182 0.003304 BFGS: 587 15:48:48 -271.539200 0.002944 BFGS: 588 15:48:48 -271.539209 0.002520 BFGS: 589 15:48:48 -271.539215 0.002002 BFGS: 590 15:48:48 -271.539220 0.001515 BFGS: 591 15:48:48 -271.539224 0.001028 BFGS: 592 15:48:48 -271.539226 0.000622 BFGS: 593 15:48:48 -271.539227 0.000564 BFGS: 594 15:48:48 -271.539228 0.000499 BFGS: 595 15:48:48 -271.539228 0.000474 BFGS: 596 15:48:48 -271.539228 0.000403 BFGS: 597 15:48:48 -271.539228 0.000237 BFGS: 598 15:48:48 -271.539229 0.000167 BFGS: 599 15:48:49 -271.539229 0.000129 BFGS: 600 15:48:49 -271.539229 0.000096 BFGS: 601 15:48:49 -271.539229 0.000094 BFGS: 602 15:48:49 -271.539229 0.000066 BFGS: 603 15:48:49 -271.539229 0.000056 BFGS: 604 15:48:49 -271.539229 0.000047 BFGS: 605 15:48:49 -271.539229 0.000036 BFGS: 606 15:48:49 -271.539229 0.000019 BFGS: 607 15:48:49 -271.539229 0.000009 BFGS: 608 15:48:49 -271.539229 0.000005 BFGS: 609 15:48:49 -271.539229 0.000004 BFGS: 610 15:48:49 -271.539229 0.000004 BFGS: 611 15:48:49 -271.539229 0.000003 BFGS: 612 15:48:49 -271.539229 0.000002 BFGS: 613 15:48:49 -271.539229 0.000002 BFGS: 614 15:48:49 -271.539229 0.000001 BFGS: 615 15:48:49 -271.539229 0.000001 BFGS: 616 15:48:49 -271.539229 0.000001 BFGS: 617 15:48:49 -271.539229 0.000000 BFGS: 618 15:48:49 -271.539229 0.000000 BFGS: 619 15:48:49 -271.539229 0.000000 BFGS: 620 15:48:49 -271.539229 0.000000 BFGS: 621 15:48:49 -271.539229 0.000000 BFGS: 622 15:48:49 -271.539229 0.000000 BFGS: 623 15:48:49 -271.539229 0.000000 BFGS: 624 15:48:49 -271.539229 0.000000 BFGS: 625 15:48:49 -271.539229 0.000000 BFGS: 626 15:48:49 -271.539229 0.000000 BFGS: 627 15:48:49 -271.539229 0.000000 BFGS: 628 15:48:49 -271.539229 0.000000 BFGS: 629 15:48:49 -271.539229 0.000000 BFGS: 630 15:48:49 -271.539229 0.000000 BFGS: 631 15:48:49 -271.539229 0.000000 BFGS: 632 15:48:49 -271.539229 0.000000 BFGS: 633 15:48:49 -271.539229 0.000000 BFGS: 634 15:48:49 -271.539229 0.000000 BFGS: 635 15:48:49 -271.539229 0.000000 BFGS: 636 15:48:49 -271.539229 0.000000 BFGS: 637 15:48:49 -271.539229 0.000000 BFGS: 638 15:48:49 -271.539229 0.000000 BFGS: 639 15:48:49 -271.539229 0.000000 BFGS: 640 15:48:50 -271.539229 0.000000 BFGS: 641 15:48:50 -271.539229 0.000000 BFGS: 642 15:48:50 -271.539229 0.000000 BFGS: 643 15:48:50 -271.539229 0.000000 BFGS: 644 15:48:50 -271.539229 0.000000 BFGS: 645 15:48:50 -271.539229 0.000000 BFGS: 646 15:48:50 -271.539229 0.000000 BFGS: 647 15:48:50 -271.539229 0.000000 BFGS: 648 15:48:50 -271.539229 0.000000 BFGS: 649 15:48:50 -271.539229 0.000000 Minimization converged after 649 steps. Maximum force component: 8.974071490647123e-09 eV/Angstrom Maximum stress component: 6.988878335689852e-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 = [[6.25001568e-01 0.00000000e+00 0.00000000e+00] [3.74998432e-01 1.62849313e-34 5.00000000e-01] [1.25001568e-01 5.00000000e-01 6.14130145e-32] [8.74998432e-01 5.00000000e-01 5.00000000e-01] [3.75001276e-01 7.50000661e-01 1.00000000e+00] [6.24998724e-01 2.49999339e-01 5.00000000e-01] [6.24998724e-01 7.50000661e-01 5.00000000e-01] [3.75001276e-01 2.49999339e-01 1.20949641e-11] [8.75001276e-01 2.50000661e-01 1.00000000e+00] [1.24998724e-01 7.49999339e-01 5.00000000e-01] [1.24998724e-01 2.50000661e-01 5.00000000e-01] [8.75001276e-01 7.49999339e-01 1.20949640e-11] [1.25000525e-01 1.00000000e+00 9.52602866e-01] [8.74999475e-01 4.73723293e-10 4.52602866e-01] [8.74999475e-01 1.00000000e+00 5.47397134e-01] [1.25000525e-01 4.73723293e-10 4.73971339e-02] [6.25000525e-01 5.00000000e-01 9.52602866e-01] [3.74999475e-01 5.00000000e-01 4.52602866e-01] [3.74999475e-01 5.00000000e-01 5.47397134e-01] [6.25000525e-01 5.00000000e-01 4.73971339e-02] [3.90081119e-01 1.02671018e-10 9.06701611e-01] [6.09918881e-01 1.00000000e+00 4.06701611e-01] [6.09918881e-01 1.02671018e-10 5.93298389e-01] [3.90081119e-01 1.00000000e+00 9.32983888e-02] [8.90081119e-01 5.00000000e-01 9.06701611e-01] [1.09918881e-01 5.00000000e-01 4.06701611e-01] [1.09918881e-01 5.00000000e-01 5.93298389e-01] [8.90081119e-01 5.00000000e-01 9.32983888e-02] [8.59917372e-01 8.06550382e-11 9.06702951e-01] [1.40082628e-01 1.00000000e+00 4.06702951e-01] [1.40082628e-01 8.06550382e-11 5.93297049e-01] [8.59917372e-01 1.00000000e+00 9.32970490e-02] [3.59917372e-01 5.00000000e-01 9.06702951e-01] [6.40082628e-01 5.00000000e-01 4.06702951e-01] [6.40082628e-01 5.00000000e-01 5.93297049e-01] [3.59917372e-01 5.00000000e-01 9.32970490e-02] [6.24999915e-01 2.49572668e-01 8.68009367e-01] [3.75000085e-01 7.50427332e-01 3.68009367e-01] [3.75000085e-01 2.49572668e-01 6.31990633e-01] [6.24999915e-01 7.50427332e-01 1.31990633e-01] [1.24999915e-01 7.49572668e-01 8.68009367e-01] [8.75000085e-01 2.50427332e-01 3.68009367e-01] [8.75000085e-01 7.49572668e-01 6.31990633e-01] [1.24999915e-01 2.50427332e-01 1.31990633e-01] [6.24999915e-01 7.50427331e-01 8.68009367e-01] [3.75000085e-01 2.49572669e-01 3.68009367e-01] [3.75000085e-01 7.50427331e-01 6.31990633e-01] [6.24999915e-01 2.49572669e-01 1.31990633e-01] [1.24999915e-01 2.50427331e-01 8.68009367e-01] [8.75000085e-01 7.49572669e-01 3.68009367e-01] [8.75000085e-01 2.50427331e-01 6.31990633e-01] [1.24999915e-01 7.49572669e-01 1.31990633e-01] [3.74999947e-01 2.50005393e-01 8.12418213e-01] [6.25000053e-01 7.49994607e-01 3.12418213e-01] [6.25000053e-01 2.50005393e-01 6.87581787e-01] [3.74999947e-01 7.49994607e-01 1.87581787e-01] [8.74999947e-01 7.50005393e-01 8.12418213e-01] [1.25000053e-01 2.49994607e-01 3.12418213e-01] [1.25000053e-01 7.50005393e-01 6.87581787e-01] [8.74999947e-01 2.49994607e-01 1.87581787e-01] [6.25013115e-01 9.93143345e-11 7.78450260e-01] [3.74986885e-01 1.00000000e+00 2.78450260e-01] [3.74986885e-01 9.93143345e-11 7.21549740e-01] [6.25013115e-01 1.00000000e+00 2.21549740e-01] [1.25013115e-01 5.00000000e-01 7.78450260e-01] [8.74986885e-01 5.00000000e-01 2.78450260e-01] [8.74986885e-01 5.00000000e-01 7.21549740e-01] [1.25013115e-01 5.00000000e-01 2.21549740e-01] [3.74999947e-01 7.49994607e-01 8.12418213e-01] [6.25000053e-01 2.50005393e-01 3.12418213e-01] [6.25000053e-01 7.49994607e-01 6.87581787e-01] [3.74999947e-01 2.50005393e-01 1.87581787e-01] [8.74999947e-01 2.49994607e-01 8.12418213e-01] [1.25000053e-01 7.50005393e-01 3.12418213e-01] [1.25000053e-01 2.49994607e-01 6.87581787e-01] [8.74999947e-01 7.50005393e-01 1.87581787e-01] [1.24986866e-01 5.56850122e-11 7.78477429e-01] [8.75013134e-01 1.00000000e+00 2.78477429e-01] [8.75013134e-01 5.56850122e-11 7.21522571e-01] [1.24986866e-01 1.00000000e+00 2.21522571e-01] [6.24986866e-01 5.00000000e-01 7.78477429e-01] [3.75013134e-01 5.00000000e-01 2.78477429e-01] [3.75013134e-01 5.00000000e-01 7.21522571e-01] [6.24986866e-01 5.00000000e-01 2.21522571e-01]] cellpar = Cell([15.576561952151273, 9.36756821561709, 45.784768948025544]) forces = [[ 3.61245917e-09 0.00000000e+00 0.00000000e+00] [-3.61245917e-09 0.00000000e+00 -1.41085212e-31] [ 3.61245917e-09 0.00000000e+00 0.00000000e+00] [-3.61245917e-09 0.00000000e+00 0.00000000e+00] [-4.02796987e-09 1.64833094e-09 1.61483915e-09] [ 4.02796987e-09 -1.64833094e-09 1.61483915e-09] [ 4.02796987e-09 1.64833094e-09 -1.61483915e-09] [-4.02796987e-09 -1.64833094e-09 -1.61483915e-09] [-4.02796987e-09 1.64833094e-09 1.61483915e-09] [ 4.02796987e-09 -1.64833094e-09 1.61483915e-09] [ 4.02796987e-09 1.64833094e-09 -1.61483915e-09] [-4.02796987e-09 -1.64833094e-09 -1.61483915e-09] [ 3.57925305e-09 -2.37063210e-09 -1.80853408e-09] [-3.57925305e-09 2.37063210e-09 -1.80853408e-09] [-3.57925305e-09 -2.37063210e-09 1.80853408e-09] [ 3.57925305e-09 2.37063210e-09 1.80853408e-09] [ 3.57925305e-09 -2.37063210e-09 -1.80853408e-09] [-3.57925305e-09 2.37063210e-09 -1.80853408e-09] [-3.57925305e-09 -2.37063210e-09 1.80853408e-09] [ 3.57925305e-09 2.37063210e-09 1.80853408e-09] [-5.31371101e-09 -3.64908941e-10 3.95785899e-11] [ 5.31371101e-09 3.64908941e-10 3.95785899e-11] [ 5.31371101e-09 -3.64908941e-10 -3.95785899e-11] [-5.31371101e-09 3.64908941e-10 -3.95785899e-11] [-5.31371101e-09 -3.64908941e-10 3.95785899e-11] [ 5.31371101e-09 3.64908941e-10 3.95785899e-11] [ 5.31371101e-09 -3.64908941e-10 -3.95785899e-11] [-5.31371101e-09 3.64908941e-10 -3.95785899e-11] [ 5.25825218e-09 -4.00815465e-09 4.50303914e-09] [-5.25825218e-09 4.00815465e-09 4.50303914e-09] [-5.25825218e-09 -4.00815465e-09 -4.50303914e-09] [ 5.25825218e-09 4.00815465e-09 -4.50303914e-09] [ 5.25825218e-09 -4.00815465e-09 4.50303914e-09] [-5.25825218e-09 4.00815465e-09 4.50303914e-09] [-5.25825218e-09 -4.00815465e-09 -4.50303914e-09] [ 5.25825218e-09 4.00815465e-09 -4.50303914e-09] [-6.93730006e-09 1.01957512e-09 2.62765504e-09] [ 6.93730006e-09 -1.01957512e-09 2.62765504e-09] [ 6.93730006e-09 1.01957512e-09 -2.62765504e-09] [-6.93730006e-09 -1.01957512e-09 -2.62765504e-09] [-6.93730006e-09 1.01957512e-09 2.62765504e-09] [ 6.93730006e-09 -1.01957512e-09 2.62765504e-09] [ 6.93730006e-09 1.01957512e-09 -2.62765504e-09] [-6.93730006e-09 -1.01957512e-09 -2.62765504e-09] [ 5.14441276e-09 7.47317100e-09 -3.49991458e-09] [-5.14441276e-09 -7.47317100e-09 -3.49991458e-09] [-5.14441276e-09 7.47317100e-09 3.49991458e-09] [ 5.14441276e-09 -7.47317100e-09 3.49991458e-09] [ 5.14441276e-09 7.47317100e-09 -3.49991458e-09] [-5.14441276e-09 -7.47317100e-09 -3.49991458e-09] [-5.14441276e-09 7.47317100e-09 3.49991458e-09] [ 5.14441276e-09 -7.47317100e-09 3.49991458e-09] [-3.09485825e-11 4.10472165e-09 -2.13426013e-09] [ 3.09485825e-11 -4.10472165e-09 -2.13426013e-09] [ 3.09485825e-11 4.10472165e-09 2.13426013e-09] [-3.09485825e-11 -4.10472165e-09 2.13426013e-09] [-3.09485825e-11 4.10472165e-09 -2.13426013e-09] [ 3.09485825e-11 -4.10472165e-09 -2.13426013e-09] [ 3.09485825e-11 4.10472165e-09 2.13426013e-09] [-3.09485825e-11 -4.10472165e-09 2.13426013e-09] [ 2.40904251e-09 -7.75206374e-09 6.28344826e-09] [-2.40904251e-09 7.75206374e-09 6.28344826e-09] [-2.40904251e-09 -7.75206374e-09 -6.28344826e-09] [ 2.40904251e-09 7.75206374e-09 -6.28344826e-09] [ 2.40904251e-09 -7.75206374e-09 6.28344826e-09] [-2.40904251e-09 7.75206374e-09 6.28344826e-09] [-2.40904251e-09 -7.75206374e-09 -6.28344826e-09] [ 2.40904251e-09 7.75206374e-09 -6.28344826e-09] [ 1.27765822e-09 5.28512886e-09 8.97407149e-09] [-1.27765822e-09 -5.28512886e-09 8.97407149e-09] [-1.27765822e-09 5.28512886e-09 -8.97407149e-09] [ 1.27765822e-09 -5.28512886e-09 -8.97407149e-09] [ 1.27765822e-09 5.28512886e-09 8.97407149e-09] [-1.27765822e-09 -5.28512886e-09 8.97407149e-09] [-1.27765822e-09 5.28512886e-09 -8.97407149e-09] [ 1.27765822e-09 -5.28512886e-09 -8.97407149e-09] [-7.88192079e-11 -4.39178230e-09 1.98865613e-09] [ 7.88192079e-11 4.39178230e-09 1.98865613e-09] [ 7.88192079e-11 -4.39178230e-09 -1.98865613e-09] [-7.88192079e-11 4.39178230e-09 -1.98865613e-09] [-7.88192079e-11 -4.39178230e-09 1.98865613e-09] [ 7.88192079e-11 4.39178230e-09 1.98865613e-09] [ 7.88192079e-11 -4.39178230e-09 -1.98865613e-09] [-7.88192079e-11 4.39178230e-09 -1.98865613e-09]] stress = [ 6.98887834e-11 -2.79704989e-11 4.01796533e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.2326098646551817 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC84_20_a10c, while relaxed is A_oC84_63_c5fg2h. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.