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: Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Rb__MO_908110223949_004 ==== 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 17:42:37 -44.694671 0.033066 BFGS: 1 17:42:38 -44.695202 0.032577 BFGS: 2 17:42:38 -44.712195 0.033911 BFGS: 3 17:42:39 -44.712248 0.033899 BFGS: 4 17:42:39 -44.716599 0.032391 BFGS: 5 17:42:40 -44.719730 0.030760 BFGS: 6 17:42:40 -44.721607 0.029058 BFGS: 7 17:42:41 -44.722276 0.027353 BFGS: 8 17:42:41 -44.722343 0.027237 BFGS: 9 17:42:42 -44.723622 0.025531 BFGS: 10 17:42:42 -44.724980 0.023805 BFGS: 11 17:42:42 -44.726335 0.022023 BFGS: 12 17:42:43 -44.727124 0.020822 BFGS: 13 17:42:43 -44.727292 0.020997 BFGS: 14 17:42:44 -44.727413 0.021403 BFGS: 15 17:42:44 -44.727535 0.021659 BFGS: 16 17:42:45 -44.727906 0.021910 BFGS: 17 17:42:45 -44.728631 0.021552 BFGS: 18 17:42:46 -44.729904 0.019660 BFGS: 19 17:42:46 -44.730759 0.017721 BFGS: 20 17:42:47 -44.731396 0.015881 BFGS: 21 17:42:47 -44.731802 0.014066 BFGS: 22 17:42:48 -44.731945 0.012680 BFGS: 23 17:42:48 -44.731984 0.012471 BFGS: 24 17:42:49 -44.732238 0.011532 BFGS: 25 17:42:49 -44.732584 0.010492 BFGS: 26 17:42:49 -44.733192 0.008845 BFGS: 27 17:42:50 -44.733673 0.007726 BFGS: 28 17:42:50 -44.733859 0.007599 BFGS: 29 17:42:51 -44.733897 0.007801 BFGS: 30 17:42:51 -44.733925 0.007926 BFGS: 31 17:42:52 -44.734000 0.008103 BFGS: 32 17:42:52 -44.734163 0.008138 BFGS: 33 17:42:53 -44.734506 0.007653 BFGS: 34 17:42:53 -44.734993 0.006200 BFGS: 35 17:42:53 -44.735372 0.006360 BFGS: 36 17:42:54 -44.735510 0.006165 BFGS: 37 17:42:54 -44.735538 0.006267 BFGS: 38 17:42:55 -44.735563 0.006300 BFGS: 39 17:42:55 -44.735625 0.006358 BFGS: 40 17:42:55 -44.735751 0.006481 BFGS: 41 17:42:56 -44.735958 0.006699 BFGS: 42 17:42:56 -44.736152 0.006894 BFGS: 43 17:42:57 -44.736235 0.006956 BFGS: 44 17:42:57 -44.736251 0.006932 BFGS: 45 17:42:57 -44.736258 0.006912 BFGS: 46 17:42:58 -44.736276 0.006877 BFGS: 47 17:42:58 -44.736319 0.006844 BFGS: 48 17:42:59 -44.736418 0.006777 BFGS: 49 17:42:59 -44.736602 0.006729 BFGS: 50 17:42:59 -44.736843 0.006763 BFGS: 51 17:43:00 -44.737003 0.006872 BFGS: 52 17:43:00 -44.737055 0.006967 BFGS: 53 17:43:01 -44.737075 0.007007 BFGS: 54 17:43:01 -44.737109 0.007041 BFGS: 55 17:43:01 -44.737191 0.007092 BFGS: 56 17:43:02 -44.737367 0.007152 BFGS: 57 17:43:02 -44.737662 0.007155 BFGS: 58 17:43:03 -44.737956 0.007072 BFGS: 59 17:43:03 -44.738091 0.006930 BFGS: 60 17:43:03 -44.738123 0.006871 BFGS: 61 17:43:04 -44.738137 0.006853 BFGS: 62 17:43:04 -44.738173 0.006817 BFGS: 63 17:43:04 -44.738256 0.006752 BFGS: 64 17:43:05 -44.738443 0.006656 BFGS: 65 17:43:05 -44.738764 0.006993 BFGS: 66 17:43:05 -44.739111 0.008594 BFGS: 67 17:43:06 -44.739297 0.008193 BFGS: 68 17:43:06 -44.739354 0.007243 BFGS: 69 17:43:07 -44.739391 0.007573 BFGS: 70 17:43:07 -44.739476 0.007926 BFGS: 71 17:43:07 -44.739670 0.008028 BFGS: 72 17:43:08 -44.740080 0.007253 BFGS: 73 17:43:08 -44.740566 0.006394 BFGS: 74 17:43:08 -44.741011 0.006621 BFGS: 75 17:43:09 -44.741356 0.007235 BFGS: 76 17:43:09 -44.741461 0.007549 BFGS: 77 17:43:10 -44.741478 0.007525 BFGS: 78 17:43:10 -44.741509 0.007468 BFGS: 79 17:43:10 -44.741558 0.007413 BFGS: 80 17:43:10 -44.741697 0.007379 BFGS: 81 17:43:11 -44.741972 0.007442 BFGS: 82 17:43:11 -44.742408 0.007749 BFGS: 83 17:43:11 -44.742730 0.008142 BFGS: 84 17:43:12 -44.742966 0.008541 BFGS: 85 17:43:12 -44.743031 0.008733 BFGS: 86 17:43:12 -44.743051 0.008735 BFGS: 87 17:43:13 -44.743108 0.008747 BFGS: 88 17:43:13 -44.743212 0.008749 BFGS: 89 17:43:13 -44.743463 0.008766 BFGS: 90 17:43:13 -44.743846 0.008836 BFGS: 91 17:43:14 -44.744190 0.008876 BFGS: 92 17:43:14 -44.744441 0.008960 BFGS: 93 17:43:14 -44.744497 0.008961 BFGS: 94 17:43:15 -44.744513 0.008946 BFGS: 95 17:43:15 -44.744538 0.008920 BFGS: 96 17:43:15 -44.744596 0.008852 BFGS: 97 17:43:15 -44.744737 0.008668 BFGS: 98 17:43:16 -44.745024 0.008279 BFGS: 99 17:43:16 -44.745400 0.007729 BFGS: 100 17:43:16 -44.745701 0.007305 BFGS: 101 17:43:17 -44.745912 0.006964 BFGS: 102 17:43:17 -44.745977 0.006804 BFGS: 103 17:43:17 -44.745989 0.006820 BFGS: 104 17:43:17 -44.746023 0.006867 BFGS: 105 17:43:18 -44.746080 0.006872 BFGS: 106 17:43:18 -44.746242 0.006730 BFGS: 107 17:43:18 -44.746581 0.006306 BFGS: 108 17:43:19 -44.746971 0.005753 BFGS: 109 17:43:19 -44.747347 0.005593 BFGS: 110 17:43:19 -44.747700 0.004863 BFGS: 111 17:43:20 -44.747991 0.003877 BFGS: 112 17:43:20 -44.748185 0.003324 BFGS: 113 17:43:20 -44.748249 0.003221 BFGS: 114 17:43:20 -44.748253 0.003228 BFGS: 115 17:43:21 -44.748264 0.003238 BFGS: 116 17:43:21 -44.748278 0.003242 BFGS: 117 17:43:21 -44.748321 0.003238 BFGS: 118 17:43:22 -44.748409 0.003203 BFGS: 119 17:43:22 -44.748576 0.003579 BFGS: 120 17:43:22 -44.748772 0.003422 BFGS: 121 17:43:22 -44.748885 0.002787 BFGS: 122 17:43:23 -44.748909 0.002762 BFGS: 123 17:43:23 -44.748912 0.002770 BFGS: 124 17:43:23 -44.748914 0.002773 BFGS: 125 17:43:23 -44.748920 0.002770 BFGS: 126 17:43:24 -44.748935 0.002733 BFGS: 127 17:43:24 -44.748971 0.002600 BFGS: 128 17:43:24 -44.749041 0.002308 BFGS: 129 17:43:25 -44.749138 0.001795 BFGS: 130 17:43:25 -44.749206 0.001375 BFGS: 131 17:43:25 -44.749226 0.001252 BFGS: 132 17:43:26 -44.749229 0.001300 BFGS: 133 17:43:26 -44.749229 0.001317 BFGS: 134 17:43:26 -44.749230 0.001336 BFGS: 135 17:43:27 -44.749233 0.001355 BFGS: 136 17:43:27 -44.749239 0.001351 BFGS: 137 17:43:27 -44.749253 0.001264 BFGS: 138 17:43:27 -44.749277 0.000980 BFGS: 139 17:43:28 -44.749303 0.000532 BFGS: 140 17:43:28 -44.749316 0.000339 BFGS: 141 17:43:28 -44.749318 0.000404 BFGS: 142 17:43:29 -44.749318 0.000425 BFGS: 143 17:43:29 -44.749318 0.000426 BFGS: 144 17:43:29 -44.749318 0.000427 BFGS: 145 17:43:29 -44.749319 0.000432 BFGS: 146 17:43:30 -44.749319 0.000406 BFGS: 147 17:43:30 -44.749321 0.000369 BFGS: 148 17:43:30 -44.749323 0.000290 BFGS: 149 17:43:31 -44.749325 0.000213 BFGS: 150 17:43:31 -44.749325 0.000187 BFGS: 151 17:43:31 -44.749325 0.000186 BFGS: 152 17:43:31 -44.749325 0.000190 BFGS: 153 17:43:32 -44.749325 0.000194 BFGS: 154 17:43:32 -44.749326 0.000198 BFGS: 155 17:43:32 -44.749326 0.000202 BFGS: 156 17:43:33 -44.749326 0.000198 BFGS: 157 17:43:33 -44.749326 0.000178 BFGS: 158 17:43:33 -44.749327 0.000137 BFGS: 159 17:43:33 -44.749329 0.000119 BFGS: 160 17:43:34 -44.749329 0.000162 BFGS: 161 17:43:34 -44.749330 0.000184 BFGS: 162 17:43:34 -44.749330 0.000179 BFGS: 163 17:43:35 -44.749330 0.000176 BFGS: 164 17:43:35 -44.749330 0.000168 BFGS: 165 17:43:35 -44.749330 0.000157 BFGS: 166 17:43:35 -44.749330 0.000137 BFGS: 167 17:43:36 -44.749330 0.000104 BFGS: 168 17:43:36 -44.749330 0.000075 BFGS: 169 17:43:36 -44.749331 0.000085 BFGS: 170 17:43:37 -44.749332 0.000076 BFGS: 171 17:43:37 -44.749333 0.000057 BFGS: 172 17:43:37 -44.749333 0.000029 BFGS: 173 17:43:38 -44.749333 0.000025 BFGS: 174 17:43:38 -44.749333 0.000024 BFGS: 175 17:43:38 -44.749333 0.000024 BFGS: 176 17:43:38 -44.749333 0.000023 BFGS: 177 17:43:39 -44.749333 0.000022 BFGS: 178 17:43:39 -44.749333 0.000018 BFGS: 179 17:43:39 -44.749334 0.000011 BFGS: 180 17:43:40 -44.749334 0.000008 BFGS: 181 17:43:40 -44.749334 0.000003 BFGS: 182 17:43:40 -44.749334 0.000001 BFGS: 183 17:43:41 -44.749334 0.000000 BFGS: 184 17:43:41 -44.749334 0.000000 Minimization converged after 184 steps. Maximum force component: 4.456580303974705e-09 eV/Angstrom Maximum stress component: 5.923053935946054e-11 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 = [[1.06249965e-01 2.11497148e-37 7.69446728e-32] [8.93750035e-01 0.00000000e+00 5.00000000e-01] [6.06249965e-01 5.00000000e-01 0.00000000e+00] [3.93750035e-01 5.00000000e-01 5.00000000e-01] [3.61302467e-01 2.23448048e-01 9.89008006e-01] [6.38697533e-01 7.76551952e-01 4.89008006e-01] [6.38697533e-01 2.23448048e-01 5.10991994e-01] [3.61302467e-01 7.76551952e-01 1.09919939e-02] [8.61302467e-01 7.23448048e-01 9.89008006e-01] [1.38697533e-01 2.76551952e-01 4.89008006e-01] [1.38697533e-01 7.23448048e-01 5.10991994e-01] [8.61302467e-01 2.76551952e-01 1.09919939e-02] [6.22722688e-01 1.01629931e-01 9.30887321e-01] [3.77277312e-01 8.98370069e-01 4.30887321e-01] [3.77277312e-01 1.01629931e-01 5.69112679e-01] [6.22722688e-01 8.98370069e-01 6.91126793e-02] [1.22722688e-01 6.01629931e-01 9.30887321e-01] [8.77277312e-01 3.98370069e-01 4.30887321e-01] [8.77277312e-01 6.01629931e-01 5.69112679e-01] [1.22722688e-01 3.98370069e-01 6.91126793e-02] [3.92820159e-01 9.79689568e-01 8.27352380e-01] [6.07179841e-01 2.03104320e-02 3.27352380e-01] [6.07179841e-01 9.79689568e-01 6.72647620e-01] [3.92820159e-01 2.03104320e-02 1.72647620e-01] [8.92820159e-01 4.79689568e-01 8.27352380e-01] [1.07179841e-01 5.20310432e-01 3.27352380e-01] [1.07179841e-01 4.79689568e-01 6.72647620e-01] [8.92820159e-01 5.20310432e-01 1.72647620e-01] [8.90009623e-01 3.81567988e-02 8.55778924e-01] [1.09990377e-01 9.61843201e-01 3.55778924e-01] [1.09990377e-01 3.81567988e-02 6.44221076e-01] [8.90009623e-01 9.61843201e-01 1.44221076e-01] [3.90009623e-01 5.38156799e-01 8.55778924e-01] [6.09990377e-01 4.61843201e-01 3.55778924e-01] [6.09990377e-01 5.38156799e-01 6.44221076e-01] [3.90009623e-01 4.61843201e-01 1.44221076e-01] [6.35639818e-01 3.12017747e-01 7.90587014e-01] [3.64360182e-01 6.87982253e-01 2.90587014e-01] [3.64360182e-01 3.12017747e-01 7.09412986e-01] [6.35639818e-01 6.87982253e-01 2.09412986e-01] [1.35639818e-01 8.12017747e-01 7.90587014e-01] [8.64360182e-01 1.87982253e-01 2.90587014e-01] [8.64360182e-01 8.12017747e-01 7.09412986e-01] [1.35639818e-01 1.87982253e-01 2.09412986e-01] [6.45253928e-01 7.37972978e-01 8.36684073e-01] [3.54746072e-01 2.62027022e-01 3.36684073e-01] [3.54746072e-01 7.37972978e-01 6.63315927e-01] [6.45253928e-01 2.62027022e-01 1.63315927e-01] [1.45253928e-01 2.37972978e-01 8.36684073e-01] [8.54746072e-01 7.62027022e-01 3.36684073e-01] [8.54746072e-01 2.37972978e-01 6.63315927e-01] [1.45253928e-01 7.62027022e-01 1.63315927e-01]] cellpar = Cell([16.396279225843667, 11.237362578109407, 25.398494760970014]) forces = [[-2.53428366e-09 0.00000000e+00 0.00000000e+00] [ 2.53428366e-09 0.00000000e+00 0.00000000e+00] [-2.53428366e-09 0.00000000e+00 0.00000000e+00] [ 2.53428366e-09 0.00000000e+00 -9.78314432e-33] [-1.88231435e-09 5.76097938e-10 6.68689413e-10] [ 1.88231435e-09 -5.76097938e-10 6.68689413e-10] [ 1.88231435e-09 5.76097938e-10 -6.68689413e-10] [-1.88231435e-09 -5.76097938e-10 -6.68689413e-10] [-1.88231435e-09 5.76097938e-10 6.68689413e-10] [ 1.88231435e-09 -5.76097938e-10 6.68689413e-10] [ 1.88231435e-09 5.76097938e-10 -6.68689413e-10] [-1.88231435e-09 -5.76097938e-10 -6.68689413e-10] [-1.02950400e-09 4.45658030e-09 2.17379536e-09] [ 1.02950400e-09 -4.45658030e-09 2.17379536e-09] [ 1.02950400e-09 4.45658030e-09 -2.17379536e-09] [-1.02950400e-09 -4.45658030e-09 -2.17379536e-09] [-1.02950400e-09 4.45658030e-09 2.17379536e-09] [ 1.02950400e-09 -4.45658030e-09 2.17379536e-09] [ 1.02950400e-09 4.45658030e-09 -2.17379536e-09] [-1.02950400e-09 -4.45658030e-09 -2.17379536e-09] [-8.27790655e-10 9.84871437e-10 2.69300481e-09] [ 8.27790655e-10 -9.84871437e-10 2.69300481e-09] [ 8.27790655e-10 9.84871437e-10 -2.69300481e-09] [-8.27790655e-10 -9.84871437e-10 -2.69300481e-09] [-8.27790655e-10 9.84871437e-10 2.69300481e-09] [ 8.27790655e-10 -9.84871437e-10 2.69300481e-09] [ 8.27790655e-10 9.84871437e-10 -2.69300481e-09] [-8.27790655e-10 -9.84871437e-10 -2.69300481e-09] [-2.85159682e-10 -1.31883710e-09 -2.25697064e-09] [ 2.85159682e-10 1.31883710e-09 -2.25697064e-09] [ 2.85159682e-10 -1.31883710e-09 2.25697064e-09] [-2.85159682e-10 1.31883710e-09 2.25697064e-09] [-2.85159682e-10 -1.31883710e-09 -2.25697064e-09] [ 2.85159682e-10 1.31883710e-09 -2.25697064e-09] [ 2.85159682e-10 -1.31883710e-09 2.25697064e-09] [-2.85159682e-10 1.31883710e-09 2.25697064e-09] [ 2.47238233e-09 -2.37893370e-09 -2.11656439e-09] [-2.47238233e-09 2.37893370e-09 -2.11656439e-09] [-2.47238233e-09 -2.37893370e-09 2.11656439e-09] [ 2.47238233e-09 2.37893370e-09 2.11656439e-09] [ 2.47238233e-09 -2.37893370e-09 -2.11656439e-09] [-2.47238233e-09 2.37893370e-09 -2.11656439e-09] [-2.47238233e-09 -2.37893370e-09 2.11656439e-09] [ 2.47238233e-09 2.37893370e-09 2.11656439e-09] [-3.55797250e-09 1.39452999e-09 2.35411033e-09] [ 3.55797250e-09 -1.39452999e-09 2.35411033e-09] [ 3.55797250e-09 1.39452999e-09 -2.35411033e-09] [-3.55797250e-09 -1.39452999e-09 -2.35411033e-09] [-3.55797250e-09 1.39452999e-09 2.35411033e-09] [ 3.55797250e-09 -1.39452999e-09 2.35411033e-09] [ 3.55797250e-09 1.39452999e-09 -2.35411033e-09] [-3.55797250e-09 -1.39452999e-09 -2.35411033e-09]] stress = [-5.92305394e-11 -5.42882785e-11 -2.14799533e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.8605641063615271 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0