element(s): ['Rb'] AFLOW prototype label: A_oC52_20_a6c 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.3047', '0.66903408', '1.6328421', '0.10488746', '0.86109402', '0.73078471', '0.9934027', '0.12114209', '0.59332739', '0.93071311', '0.89356331', '0.47724685', '0.83043387', '0.39029415', '0.52206998', '0.853448', '0.13666906', '0.79439003', '0.79115743', '0.14658854', '0.23364616', '0.83421008'] model name: EAM_Dynamo_NicholAckland_2016v2_Rb__MO_874930365376_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb'] representative atom coordinates = [[0.10488746 0. 0. ] [0.36109402 0.23078471 0.9934027 ] [0.62114209 0.09332739 0.93071311] [0.39356331 0.97724685 0.83043387] [0.89029415 0.02206998 0.853448 ] [0.63666906 0.29439003 0.79115743] [0.64658854 0.73364616 0.83421008]] spacegroup = 20 cell = [[16.3047, 0, 0], [0, 10.9084, 0], [0, 0, 26.623]] ========================================= Step Time Energy fmax BFGS: 0 16:38:18 -41.675454 0.0947 BFGS: 1 16:38:18 -41.676669 0.0947 BFGS: 2 16:38:18 -41.719545 0.0927 BFGS: 3 16:38:18 -41.758043 0.0889 BFGS: 4 16:38:18 -41.791421 0.0832 BFGS: 5 16:38:18 -41.819054 0.0762 BFGS: 6 16:38:18 -41.840750 0.0687 BFGS: 7 16:38:18 -41.856643 0.0611 BFGS: 8 16:38:18 -41.866959 0.0535 BFGS: 9 16:38:18 -41.872087 0.0457 BFGS: 10 16:38:18 -41.873297 0.0420 BFGS: 11 16:38:18 -41.874521 0.0395 BFGS: 12 16:38:18 -41.879201 0.0346 BFGS: 13 16:38:18 -41.886311 0.0356 BFGS: 14 16:38:18 -41.896365 0.0338 BFGS: 15 16:38:19 -41.909446 0.0277 BFGS: 16 16:38:19 -41.920191 0.0326 BFGS: 17 16:38:19 -41.922097 0.0348 BFGS: 18 16:38:19 -41.922878 0.0335 BFGS: 19 16:38:19 -41.923242 0.0321 BFGS: 20 16:38:19 -41.924701 0.0281 BFGS: 21 16:38:19 -41.927310 0.0297 BFGS: 22 16:38:19 -41.932054 0.0307 BFGS: 23 16:38:19 -41.936471 0.0289 BFGS: 24 16:38:19 -41.938689 0.0260 BFGS: 25 16:38:19 -41.939383 0.0236 BFGS: 26 16:38:19 -41.939546 0.0231 BFGS: 27 16:38:19 -41.939960 0.0221 BFGS: 28 16:38:19 -41.940781 0.0209 BFGS: 29 16:38:19 -41.942653 0.0189 BFGS: 30 16:38:19 -41.945593 0.0166 BFGS: 31 16:38:19 -41.948364 0.0154 BFGS: 32 16:38:19 -41.949375 0.0160 BFGS: 33 16:38:19 -41.949534 0.0166 BFGS: 34 16:38:19 -41.949587 0.0169 BFGS: 35 16:38:19 -41.949705 0.0173 BFGS: 36 16:38:19 -41.949984 0.0177 BFGS: 37 16:38:19 -41.950616 0.0178 BFGS: 38 16:38:19 -41.951735 0.0167 BFGS: 39 16:38:19 -41.952977 0.0139 BFGS: 40 16:38:19 -41.953632 0.0110 BFGS: 41 16:38:19 -41.953782 0.0102 BFGS: 42 16:38:19 -41.953809 0.0105 BFGS: 43 16:38:19 -41.953842 0.0107 BFGS: 44 16:38:19 -41.953938 0.0110 BFGS: 45 16:38:19 -41.954157 0.0113 BFGS: 46 16:38:19 -41.954633 0.0115 BFGS: 47 16:38:19 -41.955388 0.0113 BFGS: 48 16:38:19 -41.956074 0.0103 BFGS: 49 16:38:19 -41.956352 0.0092 BFGS: 50 16:38:19 -41.956409 0.0088 BFGS: 51 16:38:19 -41.956431 0.0087 BFGS: 52 16:38:19 -41.956492 0.0086 BFGS: 53 16:38:19 -41.956628 0.0083 BFGS: 54 16:38:19 -41.956934 0.0078 BFGS: 55 16:38:19 -41.957449 0.0070 BFGS: 56 16:38:19 -41.957975 0.0063 BFGS: 57 16:38:19 -41.958211 0.0061 BFGS: 58 16:38:19 -41.958256 0.0062 BFGS: 59 16:38:19 -41.958265 0.0063 BFGS: 60 16:38:19 -41.958281 0.0064 BFGS: 61 16:38:19 -41.958321 0.0065 BFGS: 62 16:38:19 -41.958415 0.0065 BFGS: 63 16:38:19 -41.958598 0.0063 BFGS: 64 16:38:19 -41.958841 0.0056 BFGS: 65 16:38:19 -41.959005 0.0047 BFGS: 66 16:38:19 -41.959051 0.0044 BFGS: 67 16:38:19 -41.959059 0.0043 BFGS: 68 16:38:19 -41.959064 0.0043 BFGS: 69 16:38:19 -41.959081 0.0043 BFGS: 70 16:38:19 -41.959121 0.0043 BFGS: 71 16:38:19 -41.959221 0.0042 BFGS: 72 16:38:19 -41.959428 0.0040 BFGS: 73 16:38:19 -41.959756 0.0055 BFGS: 74 16:38:19 -41.960047 0.0062 BFGS: 75 16:38:19 -41.960166 0.0058 BFGS: 76 16:38:19 -41.960191 0.0053 BFGS: 77 16:38:20 -41.960205 0.0051 BFGS: 78 16:38:20 -41.960246 0.0046 BFGS: 79 16:38:20 -41.960338 0.0043 BFGS: 80 16:38:20 -41.960560 0.0046 BFGS: 81 16:38:20 -41.960988 0.0056 BFGS: 82 16:38:20 -41.961434 0.0070 BFGS: 83 16:38:20 -41.961817 0.0083 BFGS: 84 16:38:20 -41.962085 0.0095 BFGS: 85 16:38:20 -41.962149 0.0097 BFGS: 86 16:38:20 -41.962188 0.0096 BFGS: 87 16:38:20 -41.962273 0.0094 BFGS: 88 16:38:20 -41.962468 0.0093 BFGS: 89 16:38:20 -41.962979 0.0095 BFGS: 90 16:38:20 -41.963680 0.0109 BFGS: 91 16:38:20 -41.964415 0.0120 BFGS: 92 16:38:20 -41.965182 0.0128 BFGS: 93 16:38:20 -41.965977 0.0134 BFGS: 94 16:38:20 -41.966826 0.0139 BFGS: 95 16:38:20 -41.967713 0.0142 BFGS: 96 16:38:20 -41.968603 0.0142 BFGS: 97 16:38:20 -41.969449 0.0139 BFGS: 98 16:38:20 -41.970186 0.0134 BFGS: 99 16:38:20 -41.970746 0.0123 BFGS: 100 16:38:20 -41.970998 0.0122 BFGS: 101 16:38:20 -41.971125 0.0119 BFGS: 102 16:38:20 -41.971433 0.0128 BFGS: 103 16:38:20 -41.971771 0.0134 BFGS: 104 16:38:20 -41.972622 0.0141 BFGS: 105 16:38:20 -41.974037 0.0144 BFGS: 106 16:38:20 -41.976311 0.0138 BFGS: 107 16:38:20 -41.977525 0.0132 BFGS: 108 16:38:20 -41.978735 0.0124 BFGS: 109 16:38:20 -41.979768 0.0117 BFGS: 110 16:38:20 -41.980678 0.0121 BFGS: 111 16:38:20 -41.981470 0.0132 BFGS: 112 16:38:20 -41.982155 0.0144 BFGS: 113 16:38:20 -41.982752 0.0156 BFGS: 114 16:38:20 -41.983274 0.0169 BFGS: 115 16:38:20 -41.983740 0.0182 BFGS: 116 16:38:20 -41.984160 0.0196 BFGS: 117 16:38:20 -41.984547 0.0208 BFGS: 118 16:38:20 -41.984903 0.0221 BFGS: 119 16:38:20 -41.985212 0.0231 BFGS: 120 16:38:20 -41.985488 0.0242 BFGS: 121 16:38:20 -41.985704 0.0250 BFGS: 122 16:38:20 -41.985903 0.0259 BFGS: 123 16:38:20 -41.986089 0.0264 BFGS: 124 16:38:20 -41.986446 0.0268 BFGS: 125 16:38:20 -41.987201 0.0268 BFGS: 126 16:38:20 -41.988643 0.0265 BFGS: 127 16:38:20 -41.990561 0.0258 BFGS: 128 16:38:20 -41.993204 0.0247 BFGS: 129 16:38:20 -41.995890 0.0235 BFGS: 130 16:38:20 -41.999033 0.0219 BFGS: 131 16:38:20 -42.001643 0.0205 BFGS: 132 16:38:20 -42.004623 0.0184 BFGS: 133 16:38:20 -42.006461 0.0169 BFGS: 134 16:38:20 -42.008402 0.0147 BFGS: 135 16:38:20 -42.008692 0.0141 BFGS: 136 16:38:20 -42.008924 0.0143 BFGS: 137 16:38:20 -42.009125 0.0144 BFGS: 138 16:38:20 -42.009270 0.0145 BFGS: 139 16:38:21 -42.009872 0.0147 BFGS: 140 16:38:21 -42.011143 0.0149 BFGS: 141 16:38:21 -42.014034 0.0149 BFGS: 142 16:38:21 -42.016676 0.0146 BFGS: 143 16:38:21 -42.018829 0.0142 BFGS: 144 16:38:21 -42.020805 0.0137 BFGS: 145 16:38:21 -42.022506 0.0131 BFGS: 146 16:38:21 -42.023822 0.0123 BFGS: 147 16:38:21 -42.024625 0.0124 BFGS: 148 16:38:21 -42.024871 0.0129 BFGS: 149 16:38:21 -42.024957 0.0129 BFGS: 150 16:38:21 -42.025604 0.0129 BFGS: 151 16:38:21 -42.026619 0.0123 BFGS: 152 16:38:21 -42.028664 0.0110 BFGS: 153 16:38:21 -42.030834 0.0101 BFGS: 154 16:38:21 -42.032001 0.0097 BFGS: 155 16:38:21 -42.032334 0.0091 BFGS: 156 16:38:21 -42.032377 0.0087 BFGS: 157 16:38:21 -42.032429 0.0084 BFGS: 158 16:38:21 -42.032557 0.0080 BFGS: 159 16:38:21 -42.032921 0.0078 BFGS: 160 16:38:21 -42.033623 0.0074 BFGS: 161 16:38:21 -42.034725 0.0061 BFGS: 162 16:38:21 -42.035633 0.0045 BFGS: 163 16:38:21 -42.035990 0.0051 BFGS: 164 16:38:21 -42.036039 0.0051 BFGS: 165 16:38:21 -42.036048 0.0050 BFGS: 166 16:38:21 -42.036059 0.0049 BFGS: 167 16:38:21 -42.036087 0.0047 BFGS: 168 16:38:21 -42.036151 0.0044 BFGS: 169 16:38:21 -42.036301 0.0040 BFGS: 170 16:38:21 -42.036598 0.0036 BFGS: 171 16:38:21 -42.037034 0.0038 BFGS: 172 16:38:21 -42.037332 0.0044 BFGS: 173 16:38:21 -42.037540 0.0046 BFGS: 174 16:38:21 -42.037669 0.0046 BFGS: 175 16:38:21 -42.037742 0.0049 BFGS: 176 16:38:21 -42.037792 0.0055 BFGS: 177 16:38:21 -42.037832 0.0061 BFGS: 178 16:38:21 -42.037872 0.0066 BFGS: 179 16:38:21 -42.037917 0.0072 BFGS: 180 16:38:21 -42.037968 0.0076 BFGS: 181 16:38:21 -42.038043 0.0081 BFGS: 182 16:38:21 -42.038173 0.0084 BFGS: 183 16:38:21 -42.038378 0.0088 BFGS: 184 16:38:21 -42.038665 0.0096 BFGS: 185 16:38:21 -42.039043 0.0103 BFGS: 186 16:38:21 -42.039521 0.0111 BFGS: 187 16:38:21 -42.040114 0.0118 BFGS: 188 16:38:21 -42.040849 0.0126 BFGS: 189 16:38:21 -42.041762 0.0134 BFGS: 190 16:38:21 -42.042863 0.0142 BFGS: 191 16:38:21 -42.044118 0.0149 BFGS: 192 16:38:21 -42.045468 0.0155 BFGS: 193 16:38:21 -42.046849 0.0161 BFGS: 194 16:38:21 -42.048210 0.0166 BFGS: 195 16:38:21 -42.049504 0.0169 BFGS: 196 16:38:21 -42.050747 0.0172 BFGS: 197 16:38:21 -42.051935 0.0175 BFGS: 198 16:38:21 -42.053068 0.0177 BFGS: 199 16:38:21 -42.054145 0.0178 BFGS: 200 16:38:21 -42.055167 0.0179 BFGS: 201 16:38:21 -42.056137 0.0179 BFGS: 202 16:38:22 -42.057057 0.0180 BFGS: 203 16:38:22 -42.057930 0.0180 BFGS: 204 16:38:22 -42.058761 0.0179 BFGS: 205 16:38:22 -42.059551 0.0183 BFGS: 206 16:38:22 -42.060307 0.0190 BFGS: 207 16:38:22 -42.061032 0.0196 BFGS: 208 16:38:22 -42.061732 0.0203 BFGS: 209 16:38:22 -42.062413 0.0209 BFGS: 210 16:38:22 -42.063085 0.0215 BFGS: 211 16:38:22 -42.063757 0.0221 BFGS: 212 16:38:22 -42.064439 0.0227 BFGS: 213 16:38:22 -42.065148 0.0233 BFGS: 214 16:38:22 -42.065903 0.0240 BFGS: 215 16:38:22 -42.066723 0.0247 BFGS: 216 16:38:22 -42.067630 0.0253 BFGS: 217 16:38:22 -42.068647 0.0259 BFGS: 218 16:38:22 -42.069795 0.0265 BFGS: 219 16:38:22 -42.071100 0.0270 BFGS: 220 16:38:22 -42.072590 0.0275 BFGS: 221 16:38:22 -42.074294 0.0279 BFGS: 222 16:38:22 -42.076247 0.0282 BFGS: 223 16:38:22 -42.078482 0.0285 BFGS: 224 16:38:22 -42.081012 0.0287 BFGS: 225 16:38:22 -42.083859 0.0289 BFGS: 226 16:38:22 -42.087041 0.0293 BFGS: 227 16:38:22 -42.090597 0.0319 BFGS: 228 16:38:22 -42.094563 0.0346 BFGS: 229 16:38:22 -42.098907 0.0371 BFGS: 230 16:38:22 -42.103565 0.0395 BFGS: 231 16:38:22 -42.108482 0.0417 BFGS: 232 16:38:22 -42.113606 0.0438 BFGS: 233 16:38:22 -42.118892 0.0456 BFGS: 234 16:38:22 -42.124302 0.0473 BFGS: 235 16:38:22 -42.129800 0.0488 BFGS: 236 16:38:22 -42.135356 0.0501 BFGS: 237 16:38:22 -42.140942 0.0513 BFGS: 238 16:38:22 -42.146540 0.0523 BFGS: 239 16:38:22 -42.152137 0.0531 BFGS: 240 16:38:22 -42.157720 0.0538 BFGS: 241 16:38:22 -42.163282 0.0544 BFGS: 242 16:38:22 -42.168827 0.0549 BFGS: 243 16:38:22 -42.174336 0.0552 BFGS: 244 16:38:22 -42.179766 0.0553 BFGS: 245 16:38:22 -42.185075 0.0554 BFGS: 246 16:38:22 -42.190260 0.0554 BFGS: 247 16:38:22 -42.195499 0.0554 BFGS: 248 16:38:22 -42.200975 0.0554 BFGS: 249 16:38:22 -42.206708 0.0552 BFGS: 250 16:38:22 -42.212642 0.0550 BFGS: 251 16:38:22 -42.218793 0.0547 BFGS: 252 16:38:22 -42.225116 0.0543 BFGS: 253 16:38:22 -42.230571 0.0540 BFGS: 254 16:38:22 -42.237072 0.0533 BFGS: 255 16:38:22 -42.241511 0.0524 BFGS: 256 16:38:22 -42.247215 0.0515 BFGS: 257 16:38:22 -42.252479 0.0506 BFGS: 258 16:38:22 -42.257560 0.0497 BFGS: 259 16:38:22 -42.262304 0.0488 BFGS: 260 16:38:22 -42.266981 0.0478 BFGS: 261 16:38:22 -42.271361 0.0468 BFGS: 262 16:38:22 -42.275779 0.0458 BFGS: 263 16:38:22 -42.280008 0.0448 BFGS: 264 16:38:22 -42.284290 0.0438 BFGS: 265 16:38:22 -42.288482 0.0427 BFGS: 266 16:38:22 -42.292720 0.0417 BFGS: 267 16:38:22 -42.296960 0.0406 BFGS: 268 16:38:22 -42.301284 0.0396 BFGS: 269 16:38:22 -42.305676 0.0385 BFGS: 270 16:38:22 -42.310181 0.0373 BFGS: 271 16:38:22 -42.314800 0.0362 BFGS: 272 16:38:22 -42.319559 0.0350 BFGS: 273 16:38:22 -42.324457 0.0338 BFGS: 274 16:38:22 -42.329194 0.0350 BFGS: 275 16:38:22 -42.333722 0.0376 BFGS: 276 16:38:22 -42.337998 0.0404 BFGS: 277 16:38:22 -42.341972 0.0436 BFGS: 278 16:38:22 -42.345591 0.0470 BFGS: 279 16:38:22 -42.348807 0.0506 BFGS: 280 16:38:22 -42.351591 0.0543 BFGS: 281 16:38:22 -42.353927 0.0582 BFGS: 282 16:38:22 -42.355812 0.0621 BFGS: 283 16:38:22 -42.357273 0.0660 BFGS: 284 16:38:22 -42.358376 0.0698 BFGS: 285 16:38:22 -42.359289 0.0734 BFGS: 286 16:38:22 -42.360285 0.0757 BFGS: 287 16:38:22 -42.363019 0.0782 BFGS: 288 16:38:22 -42.367857 0.0783 BFGS: 289 16:38:22 -42.376701 0.0736 BFGS: 290 16:38:22 -42.384121 0.0674 BFGS: 291 16:38:22 -42.389675 0.0623 BFGS: 292 16:38:22 -42.394362 0.0575 BFGS: 293 16:38:22 -42.398606 0.0530 BFGS: 294 16:38:22 -42.402453 0.0487 BFGS: 295 16:38:22 -42.405998 0.0446 BFGS: 296 16:38:22 -42.409226 0.0406 BFGS: 297 16:38:22 -42.412172 0.0368 BFGS: 298 16:38:22 -42.414823 0.0330 BFGS: 299 16:38:22 -42.417198 0.0294 BFGS: 300 16:38:22 -42.419291 0.0258 BFGS: 301 16:38:23 -42.421120 0.0245 BFGS: 302 16:38:23 -42.422686 0.0240 BFGS: 303 16:38:23 -42.424008 0.0236 BFGS: 304 16:38:23 -42.425098 0.0232 BFGS: 305 16:38:23 -42.425983 0.0229 BFGS: 306 16:38:23 -42.426693 0.0225 BFGS: 307 16:38:23 -42.427270 0.0222 BFGS: 308 16:38:23 -42.427751 0.0220 BFGS: 309 16:38:23 -42.428167 0.0218 BFGS: 310 16:38:23 -42.428545 0.0217 BFGS: 311 16:38:23 -42.428926 0.0218 BFGS: 312 16:38:23 -42.429432 0.0221 BFGS: 313 16:38:23 -42.430328 0.0224 BFGS: 314 16:38:23 -42.431971 0.0231 BFGS: 315 16:38:23 -42.434930 0.0235 BFGS: 316 16:38:23 -42.439939 0.0248 BFGS: 317 16:38:23 -42.444060 0.0251 BFGS: 318 16:38:23 -42.447948 0.0257 BFGS: 319 16:38:23 -42.451662 0.0262 BFGS: 320 16:38:23 -42.454784 0.0270 BFGS: 321 16:38:23 -42.457485 0.0279 BFGS: 322 16:38:23 -42.459820 0.0290 BFGS: 323 16:38:23 -42.461846 0.0303 BFGS: 324 16:38:23 -42.463563 0.0317 BFGS: 325 16:38:23 -42.464994 0.0332 BFGS: 326 16:38:23 -42.466167 0.0348 BFGS: 327 16:38:23 -42.467106 0.0365 BFGS: 328 16:38:23 -42.467845 0.0381 BFGS: 329 16:38:23 -42.468430 0.0398 BFGS: 330 16:38:23 -42.468922 0.0414 BFGS: 331 16:38:23 -42.469396 0.0431 BFGS: 332 16:38:23 -42.469939 0.0448 BFGS: 333 16:38:23 -42.470614 0.0466 BFGS: 334 16:38:23 -42.471424 0.0485 BFGS: 335 16:38:23 -42.473115 0.0507 BFGS: 336 16:38:23 -42.476319 0.0520 BFGS: 337 16:38:23 -42.480246 0.0517 BFGS: 338 16:38:23 -42.483490 0.0501 BFGS: 339 16:38:23 -42.485797 0.0485 BFGS: 340 16:38:23 -42.487531 0.0471 BFGS: 341 16:38:23 -42.488922 0.0460 BFGS: 342 16:38:23 -42.490092 0.0450 BFGS: 343 16:38:23 -42.491110 0.0442 BFGS: 344 16:38:23 -42.492018 0.0435 BFGS: 345 16:38:23 -42.492853 0.0428 BFGS: 346 16:38:23 -42.493648 0.0422 BFGS: 347 16:38:23 -42.494453 0.0416 BFGS: 348 16:38:23 -42.495324 0.0410 BFGS: 349 16:38:23 -42.496359 0.0402 BFGS: 350 16:38:23 -42.497686 0.0391 BFGS: 351 16:38:23 -42.499624 0.0373 BFGS: 352 16:38:23 -42.502441 0.0340 BFGS: 353 16:38:23 -42.505102 0.0305 BFGS: 354 16:38:23 -42.506853 0.0285 BFGS: 355 16:38:23 -42.508214 0.0275 BFGS: 356 16:38:23 -42.509413 0.0267 BFGS: 357 16:38:23 -42.510465 0.0261 BFGS: 358 16:38:23 -42.511355 0.0255 BFGS: 359 16:38:23 -42.512064 0.0247 BFGS: 360 16:38:23 -42.512562 0.0238 BFGS: 361 16:38:23 -42.512858 0.0242 BFGS: 362 16:38:23 -42.513019 0.0243 BFGS: 363 16:38:23 -42.513271 0.0242 BFGS: 364 16:38:23 -42.513584 0.0236 BFGS: 365 16:38:23 -42.514198 0.0224 BFGS: 366 16:38:23 -42.514823 0.0211 BFGS: 367 16:38:23 -42.515546 0.0201 BFGS: 368 16:38:23 -42.516378 0.0196 BFGS: 369 16:38:23 -42.517331 0.0191 BFGS: 370 16:38:23 -42.518408 0.0185 BFGS: 371 16:38:23 -42.519618 0.0179 BFGS: 372 16:38:23 -42.520965 0.0172 BFGS: 373 16:38:23 -42.522457 0.0165 BFGS: 374 16:38:23 -42.524097 0.0156 BFGS: 375 16:38:23 -42.525886 0.0147 BFGS: 376 16:38:23 -42.527819 0.0137 BFGS: 377 16:38:23 -42.529855 0.0126 BFGS: 378 16:38:23 -42.531705 0.0114 BFGS: 379 16:38:23 -42.533371 0.0102 BFGS: 380 16:38:23 -42.534849 0.0090 BFGS: 381 16:38:23 -42.536119 0.0077 BFGS: 382 16:38:23 -42.537155 0.0064 BFGS: 383 16:38:23 -42.537923 0.0050 BFGS: 384 16:38:23 -42.538375 0.0035 BFGS: 385 16:38:23 -42.538477 0.0026 BFGS: 386 16:38:23 -42.538501 0.0026 BFGS: 387 16:38:23 -42.538540 0.0027 BFGS: 388 16:38:23 -42.538545 0.0027 BFGS: 389 16:38:23 -42.538551 0.0028 BFGS: 390 16:38:23 -42.538559 0.0028 BFGS: 391 16:38:23 -42.538581 0.0028 BFGS: 392 16:38:23 -42.538623 0.0028 BFGS: 393 16:38:23 -42.538712 0.0033 BFGS: 394 16:38:23 -42.538868 0.0037 BFGS: 395 16:38:23 -42.539105 0.0038 BFGS: 396 16:38:23 -42.539379 0.0029 BFGS: 397 16:38:23 -42.539607 0.0017 BFGS: 398 16:38:23 -42.539732 0.0013 BFGS: 399 16:38:23 -42.539778 0.0008 BFGS: 400 16:38:23 -42.539789 0.0005 BFGS: 401 16:38:23 -42.539791 0.0005 BFGS: 402 16:38:23 -42.539791 0.0005 BFGS: 403 16:38:23 -42.539791 0.0005 BFGS: 404 16:38:23 -42.539791 0.0006 BFGS: 405 16:38:23 -42.539791 0.0006 BFGS: 406 16:38:23 -42.539791 0.0007 BFGS: 407 16:38:24 -42.539791 0.0007 BFGS: 408 16:38:24 -42.539791 0.0007 BFGS: 409 16:38:24 -42.539791 0.0007 BFGS: 410 16:38:24 -42.539791 0.0007 BFGS: 411 16:38:24 -42.539791 0.0007 BFGS: 412 16:38:24 -42.539791 0.0007 BFGS: 413 16:38:24 -42.539791 0.0007 BFGS: 414 16:38:24 -42.539791 0.0007 BFGS: 415 16:38:24 -42.539792 0.0007 BFGS: 416 16:38:24 -42.539792 0.0006 BFGS: 417 16:38:24 -42.539792 0.0006 BFGS: 418 16:38:24 -42.539792 0.0006 BFGS: 419 16:38:24 -42.539792 0.0005 BFGS: 420 16:38:24 -42.539794 0.0004 BFGS: 421 16:38:24 -42.539798 0.0004 BFGS: 422 16:38:24 -42.539805 0.0004 BFGS: 423 16:38:24 -42.539815 0.0004 BFGS: 424 16:38:24 -42.539821 0.0002 BFGS: 425 16:38:24 -42.539823 0.0001 BFGS: 426 16:38:24 -42.539823 0.0000 BFGS: 427 16:38:24 -42.539823 0.0000 BFGS: 428 16:38:24 -42.539823 0.0000 BFGS: 429 16:38:24 -42.539823 0.0000 BFGS: 430 16:38:24 -42.539823 0.0000 BFGS: 431 16:38:24 -42.539823 0.0000 Minimization converged after 431 steps. Maximum force component: 1.4638072687474759e-09 eV/Angstrom Maximum stress component: 8.637981940405949e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb'] basis = [[1.24490880e-01 9.40910907e-36 0.00000000e+00] [8.75509120e-01 0.00000000e+00 5.00000000e-01] [6.24490880e-01 5.00000000e-01 1.58237275e-32] [3.75509120e-01 5.00000000e-01 5.00000000e-01] [3.74572061e-01 2.50296205e-01 1.00000000e+00] [6.25427939e-01 7.49703795e-01 5.00000000e-01] [6.25427939e-01 2.50296205e-01 5.00000000e-01] [3.74572061e-01 7.49703795e-01 5.90248424e-12] [8.74572061e-01 7.50296205e-01 1.00000000e+00] [1.25427939e-01 2.49703795e-01 5.00000000e-01] [1.25427939e-01 7.50296205e-01 5.00000000e-01] [8.74572061e-01 2.49703795e-01 5.90248402e-12] [6.24499341e-01 1.50393751e-10 9.22832662e-01] [3.75500659e-01 1.00000000e+00 4.22832662e-01] [3.75500659e-01 1.50393751e-10 5.77167338e-01] [6.24499341e-01 1.00000000e+00 7.71673380e-02] [1.24499341e-01 5.00000000e-01 9.22832662e-01] [8.75500659e-01 5.00000000e-01 4.22832662e-01] [8.75500659e-01 5.00000000e-01 5.77167338e-01] [1.24499341e-01 5.00000000e-01 7.71673380e-02] [3.29159610e-01 1.00000000e+00 8.63711350e-01] [6.70840390e-01 4.51126420e-10 3.63711350e-01] [6.70840390e-01 1.00000000e+00 6.36288650e-01] [3.29159610e-01 4.51126420e-10 1.36288650e-01] [8.29159610e-01 5.00000000e-01 8.63711350e-01] [1.70840390e-01 5.00000000e-01 3.63711350e-01] [1.70840390e-01 5.00000000e-01 6.36288650e-01] [8.29159610e-01 5.00000000e-01 1.36288650e-01] [9.18965002e-01 9.36227798e-11 8.62735940e-01] [8.10349980e-02 1.00000000e+00 3.62735940e-01] [8.10349980e-02 9.36227798e-11 6.37264060e-01] [9.18965002e-01 1.00000000e+00 1.37264060e-01] [4.18965002e-01 5.00000000e-01 8.62735940e-01] [5.81034998e-01 5.00000000e-01 3.62735940e-01] [5.81034998e-01 5.00000000e-01 6.37264060e-01] [4.18965002e-01 5.00000000e-01 1.37264060e-01] [6.25107476e-01 2.42774757e-01 7.82616714e-01] [3.74892524e-01 7.57225243e-01 2.82616714e-01] [3.74892524e-01 2.42774757e-01 7.17383286e-01] [6.25107476e-01 7.57225243e-01 2.17383286e-01] [1.25107476e-01 7.42774757e-01 7.82616714e-01] [8.74892524e-01 2.57225243e-01 2.82616714e-01] [8.74892524e-01 7.42774757e-01 7.17383286e-01] [1.25107476e-01 2.57225243e-01 2.17383286e-01] [6.25107476e-01 7.57225243e-01 7.82616714e-01] [3.74892524e-01 2.42774757e-01 2.82616714e-01] [3.74892524e-01 7.57225243e-01 7.17383286e-01] [6.25107476e-01 2.42774757e-01 2.17383286e-01] [1.25107476e-01 2.57225243e-01 7.82616714e-01] [8.74892524e-01 7.42774757e-01 2.82616714e-01] [8.74892524e-01 2.57225243e-01 7.17383286e-01] [1.25107476e-01 7.42774757e-01 2.17383286e-01]] cellpar = Cell([15.734605321315993, 9.33494767926251, 31.214359769692273]) forces = [[ 8.25759792e-12 0.00000000e+00 0.00000000e+00] [-8.25759792e-12 0.00000000e+00 0.00000000e+00] [ 8.25759792e-12 0.00000000e+00 0.00000000e+00] [-8.25759792e-12 0.00000000e+00 0.00000000e+00] [ 7.54791304e-10 -4.36986267e-10 -3.80617111e-10] [-7.54791304e-10 4.36986267e-10 -3.80617111e-10] [-7.54791304e-10 -4.36986267e-10 3.80617111e-10] [ 7.54791304e-10 4.36986267e-10 3.80617111e-10] [ 7.54791304e-10 -4.36986267e-10 -3.80617111e-10] [-7.54791304e-10 4.36986267e-10 -3.80617111e-10] [-7.54791304e-10 -4.36986267e-10 3.80617111e-10] [ 7.54791304e-10 4.36986267e-10 3.80617111e-10] [-1.11506333e-09 -1.78353270e-10 -3.85479002e-10] [ 1.11506333e-09 1.78353270e-10 -3.85479002e-10] [ 1.11506333e-09 -1.78353270e-10 3.85479002e-10] [-1.11506333e-09 1.78353270e-10 3.85479002e-10] [-1.11506333e-09 -1.78353270e-10 -3.85479002e-10] [ 1.11506333e-09 1.78353270e-10 -3.85479002e-10] [ 1.11506333e-09 -1.78353270e-10 3.85479002e-10] [-1.11506333e-09 1.78353270e-10 3.85479002e-10] [-4.01208558e-10 1.46380727e-09 -6.71348040e-11] [ 4.01208558e-10 -1.46380727e-09 -6.71348040e-11] [ 4.01208558e-10 1.46380727e-09 6.71348040e-11] [-4.01208558e-10 -1.46380727e-09 6.71348040e-11] [-4.01208558e-10 1.46380727e-09 -6.71348040e-11] [ 4.01208558e-10 -1.46380727e-09 -6.71348040e-11] [ 4.01208558e-10 1.46380727e-09 6.71348040e-11] [-4.01208558e-10 -1.46380727e-09 6.71348040e-11] [ 1.00876518e-09 -1.24272900e-09 -1.33939330e-09] [-1.00876518e-09 1.24272900e-09 -1.33939330e-09] [-1.00876518e-09 -1.24272900e-09 1.33939330e-09] [ 1.00876518e-09 1.24272900e-09 1.33939330e-09] [ 1.00876518e-09 -1.24272900e-09 -1.33939330e-09] [-1.00876518e-09 1.24272900e-09 -1.33939330e-09] [-1.00876518e-09 -1.24272900e-09 1.33939330e-09] [ 1.00876518e-09 1.24272900e-09 1.33939330e-09] [-2.49550462e-10 4.90827755e-10 -6.66631361e-10] [ 2.49550462e-10 -4.90827755e-10 -6.66631361e-10] [ 2.49550462e-10 4.90827755e-10 6.66631361e-10] [-2.49550462e-10 -4.90827755e-10 6.66631361e-10] [-2.49550462e-10 4.90827755e-10 -6.66631361e-10] [ 2.49550462e-10 -4.90827755e-10 -6.66631361e-10] [ 2.49550462e-10 4.90827755e-10 6.66631361e-10] [-2.49550462e-10 -4.90827755e-10 6.66631361e-10] [ 5.76104224e-10 -5.68521323e-10 9.36102938e-11] [-5.76104224e-10 5.68521323e-10 9.36102938e-11] [-5.76104224e-10 -5.68521323e-10 -9.36102938e-11] [ 5.76104224e-10 5.68521323e-10 -9.36102938e-11] [ 5.76104224e-10 -5.68521323e-10 9.36102938e-11] [-5.76104224e-10 5.68521323e-10 9.36102938e-11] [-5.76104224e-10 -5.68521323e-10 -9.36102938e-11] [ 5.76104224e-10 5.68521323e-10 -9.36102938e-11]] stress = [-4.75448156e-12 5.47605693e-12 8.63798194e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.8180735219673778 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC52_20_a6c, while relaxed is A_oC52_63_c3fgh. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.