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 16:50:49 -44.694671 0.033066 BFGS: 1 16:50:50 -44.695202 0.032577 BFGS: 2 16:50:50 -44.712195 0.033911 BFGS: 3 16:50:51 -44.712248 0.033899 BFGS: 4 16:50:51 -44.716599 0.032391 BFGS: 5 16:50:52 -44.719730 0.030760 BFGS: 6 16:50:52 -44.721607 0.029058 BFGS: 7 16:50:52 -44.722276 0.027353 BFGS: 8 16:50:52 -44.722343 0.027237 BFGS: 9 16:50:53 -44.723622 0.025531 BFGS: 10 16:50:53 -44.724980 0.023805 BFGS: 11 16:50:53 -44.726335 0.022023 BFGS: 12 16:50:53 -44.727124 0.020822 BFGS: 13 16:50:54 -44.727292 0.020997 BFGS: 14 16:50:55 -44.727413 0.021403 BFGS: 15 16:50:55 -44.727535 0.021659 BFGS: 16 16:50:56 -44.727906 0.021910 BFGS: 17 16:50:56 -44.728631 0.021552 BFGS: 18 16:50:56 -44.729904 0.019660 BFGS: 19 16:50:56 -44.730759 0.017721 BFGS: 20 16:50:56 -44.731396 0.015881 BFGS: 21 16:50:57 -44.731802 0.014066 BFGS: 22 16:50:57 -44.731945 0.012680 BFGS: 23 16:50:57 -44.731984 0.012471 BFGS: 24 16:50:58 -44.732238 0.011532 BFGS: 25 16:50:58 -44.732584 0.010492 BFGS: 26 16:50:58 -44.733192 0.008845 BFGS: 27 16:50:59 -44.733673 0.007726 BFGS: 28 16:51:00 -44.733859 0.007599 BFGS: 29 16:51:00 -44.733897 0.007801 BFGS: 30 16:51:01 -44.733925 0.007926 BFGS: 31 16:51:01 -44.734000 0.008103 BFGS: 32 16:51:02 -44.734163 0.008138 BFGS: 33 16:51:02 -44.734506 0.007653 BFGS: 34 16:51:02 -44.734993 0.006200 BFGS: 35 16:51:03 -44.735372 0.006360 BFGS: 36 16:51:03 -44.735510 0.006165 BFGS: 37 16:51:03 -44.735538 0.006267 BFGS: 38 16:51:04 -44.735563 0.006300 BFGS: 39 16:51:04 -44.735625 0.006358 BFGS: 40 16:51:04 -44.735751 0.006481 BFGS: 41 16:51:05 -44.735958 0.006699 BFGS: 42 16:51:05 -44.736152 0.006894 BFGS: 43 16:51:05 -44.736235 0.006956 BFGS: 44 16:51:06 -44.736251 0.006932 BFGS: 45 16:51:06 -44.736258 0.006912 BFGS: 46 16:51:07 -44.736276 0.006877 BFGS: 47 16:51:08 -44.736319 0.006844 BFGS: 48 16:51:08 -44.736418 0.006777 BFGS: 49 16:51:08 -44.736602 0.006729 BFGS: 50 16:51:09 -44.736843 0.006763 BFGS: 51 16:51:09 -44.737003 0.006872 BFGS: 52 16:51:10 -44.737055 0.006967 BFGS: 53 16:51:10 -44.737075 0.007007 BFGS: 54 16:51:10 -44.737109 0.007041 BFGS: 55 16:51:10 -44.737191 0.007092 BFGS: 56 16:51:11 -44.737367 0.007152 BFGS: 57 16:51:11 -44.737662 0.007155 BFGS: 58 16:51:11 -44.737956 0.007072 BFGS: 59 16:51:11 -44.738091 0.006930 BFGS: 60 16:51:12 -44.738123 0.006871 BFGS: 61 16:51:12 -44.738137 0.006853 BFGS: 62 16:51:12 -44.738173 0.006817 BFGS: 63 16:51:12 -44.738256 0.006752 BFGS: 64 16:51:13 -44.738443 0.006656 BFGS: 65 16:51:13 -44.738764 0.006993 BFGS: 66 16:51:13 -44.739111 0.008594 BFGS: 67 16:51:14 -44.739297 0.008193 BFGS: 68 16:51:14 -44.739354 0.007243 BFGS: 69 16:51:14 -44.739391 0.007573 BFGS: 70 16:51:14 -44.739476 0.007926 BFGS: 71 16:51:14 -44.739670 0.008028 BFGS: 72 16:51:15 -44.740080 0.007253 BFGS: 73 16:51:15 -44.740566 0.006394 BFGS: 74 16:51:15 -44.741011 0.006621 BFGS: 75 16:51:16 -44.741356 0.007235 BFGS: 76 16:51:16 -44.741461 0.007549 BFGS: 77 16:51:17 -44.741478 0.007525 BFGS: 78 16:51:17 -44.741509 0.007468 BFGS: 79 16:51:17 -44.741558 0.007413 BFGS: 80 16:51:18 -44.741697 0.007379 BFGS: 81 16:51:18 -44.741972 0.007442 BFGS: 82 16:51:18 -44.742408 0.007749 BFGS: 83 16:51:18 -44.742730 0.008142 BFGS: 84 16:51:18 -44.742966 0.008541 BFGS: 85 16:51:19 -44.743031 0.008733 BFGS: 86 16:51:19 -44.743051 0.008735 BFGS: 87 16:51:19 -44.743108 0.008747 BFGS: 88 16:51:19 -44.743212 0.008749 BFGS: 89 16:51:20 -44.743463 0.008766 BFGS: 90 16:51:20 -44.743846 0.008836 BFGS: 91 16:51:20 -44.744190 0.008876 BFGS: 92 16:51:21 -44.744441 0.008960 BFGS: 93 16:51:21 -44.744497 0.008961 BFGS: 94 16:51:21 -44.744513 0.008946 BFGS: 95 16:51:21 -44.744538 0.008920 BFGS: 96 16:51:21 -44.744596 0.008852 BFGS: 97 16:51:22 -44.744737 0.008668 BFGS: 98 16:51:22 -44.745024 0.008279 BFGS: 99 16:51:22 -44.745400 0.007729 BFGS: 100 16:51:22 -44.745701 0.007305 BFGS: 101 16:51:23 -44.745912 0.006964 BFGS: 102 16:51:23 -44.745977 0.006804 BFGS: 103 16:51:23 -44.745989 0.006820 BFGS: 104 16:51:23 -44.746023 0.006867 BFGS: 105 16:51:24 -44.746080 0.006872 BFGS: 106 16:51:24 -44.746242 0.006730 BFGS: 107 16:51:24 -44.746581 0.006306 BFGS: 108 16:51:25 -44.746971 0.005753 BFGS: 109 16:51:25 -44.747347 0.005593 BFGS: 110 16:51:25 -44.747700 0.004863 BFGS: 111 16:51:25 -44.747991 0.003877 BFGS: 112 16:51:26 -44.748185 0.003324 BFGS: 113 16:51:26 -44.748249 0.003221 BFGS: 114 16:51:26 -44.748253 0.003228 BFGS: 115 16:51:27 -44.748264 0.003238 BFGS: 116 16:51:27 -44.748278 0.003242 BFGS: 117 16:51:27 -44.748321 0.003238 BFGS: 118 16:51:27 -44.748409 0.003203 BFGS: 119 16:51:27 -44.748576 0.003579 BFGS: 120 16:51:28 -44.748772 0.003422 BFGS: 121 16:51:28 -44.748885 0.002787 BFGS: 122 16:51:28 -44.748909 0.002762 BFGS: 123 16:51:29 -44.748912 0.002770 BFGS: 124 16:51:29 -44.748914 0.002773 BFGS: 125 16:51:30 -44.748920 0.002770 BFGS: 126 16:51:30 -44.748935 0.002733 BFGS: 127 16:51:30 -44.748971 0.002600 BFGS: 128 16:51:31 -44.749041 0.002308 BFGS: 129 16:51:31 -44.749138 0.001795 BFGS: 130 16:51:32 -44.749206 0.001375 BFGS: 131 16:51:32 -44.749226 0.001252 BFGS: 132 16:51:32 -44.749229 0.001300 BFGS: 133 16:51:33 -44.749229 0.001317 BFGS: 134 16:51:33 -44.749230 0.001336 BFGS: 135 16:51:33 -44.749233 0.001355 BFGS: 136 16:51:33 -44.749239 0.001351 BFGS: 137 16:51:33 -44.749253 0.001264 BFGS: 138 16:51:33 -44.749277 0.000980 BFGS: 139 16:51:33 -44.749303 0.000532 BFGS: 140 16:51:34 -44.749316 0.000339 BFGS: 141 16:51:34 -44.749318 0.000404 BFGS: 142 16:51:34 -44.749318 0.000425 BFGS: 143 16:51:34 -44.749318 0.000426 BFGS: 144 16:51:35 -44.749318 0.000427 BFGS: 145 16:51:35 -44.749319 0.000432 BFGS: 146 16:51:35 -44.749319 0.000406 BFGS: 147 16:51:35 -44.749321 0.000369 BFGS: 148 16:51:35 -44.749323 0.000290 BFGS: 149 16:51:36 -44.749325 0.000213 BFGS: 150 16:51:36 -44.749325 0.000187 BFGS: 151 16:51:36 -44.749325 0.000186 BFGS: 152 16:51:37 -44.749325 0.000190 BFGS: 153 16:51:37 -44.749325 0.000194 BFGS: 154 16:51:37 -44.749326 0.000198 BFGS: 155 16:51:37 -44.749326 0.000202 BFGS: 156 16:51:38 -44.749326 0.000198 BFGS: 157 16:51:38 -44.749326 0.000178 BFGS: 158 16:51:39 -44.749327 0.000137 BFGS: 159 16:51:39 -44.749329 0.000119 BFGS: 160 16:51:39 -44.749329 0.000162 BFGS: 161 16:51:39 -44.749330 0.000184 BFGS: 162 16:51:40 -44.749330 0.000179 BFGS: 163 16:51:40 -44.749330 0.000176 BFGS: 164 16:51:40 -44.749330 0.000168 BFGS: 165 16:51:41 -44.749330 0.000157 BFGS: 166 16:51:41 -44.749330 0.000137 BFGS: 167 16:51:41 -44.749330 0.000104 BFGS: 168 16:51:42 -44.749330 0.000075 BFGS: 169 16:51:42 -44.749331 0.000085 BFGS: 170 16:51:42 -44.749332 0.000076 BFGS: 171 16:51:43 -44.749333 0.000057 BFGS: 172 16:51:43 -44.749333 0.000029 BFGS: 173 16:51:43 -44.749333 0.000025 BFGS: 174 16:51:44 -44.749333 0.000024 BFGS: 175 16:51:44 -44.749333 0.000024 BFGS: 176 16:51:44 -44.749333 0.000023 BFGS: 177 16:51:45 -44.749333 0.000022 BFGS: 178 16:51:45 -44.749333 0.000018 BFGS: 179 16:51:45 -44.749334 0.000011 BFGS: 180 16:51:45 -44.749334 0.000008 BFGS: 181 16:51:46 -44.749334 0.000003 BFGS: 182 16:51:46 -44.749334 0.000001 BFGS: 183 16:51:46 -44.749334 0.000000 BFGS: 184 16:51:47 -44.749334 0.000000 Minimization converged after 184 steps. Maximum force component: 4.4565802157570834e-09 eV/Angstrom Maximum stress component: 5.923054073617388e-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 0.00000000e+00 0.00000000e+00] [8.93750035e-01 0.00000000e+00 5.00000000e-01] [6.06249965e-01 5.00000000e-01 1.39065633e-31] [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 = [[-2.53428318e-09 0.00000000e+00 0.00000000e+00] [ 2.53428318e-09 0.00000000e+00 3.91325773e-32] [-2.53428318e-09 0.00000000e+00 0.00000000e+00] [ 2.53428318e-09 0.00000000e+00 7.82651546e-32] [-1.88231423e-09 5.76096955e-10 6.68689122e-10] [ 1.88231423e-09 -5.76096955e-10 6.68689122e-10] [ 1.88231423e-09 5.76096955e-10 -6.68689122e-10] [-1.88231423e-09 -5.76096955e-10 -6.68689122e-10] [-1.88231423e-09 5.76096955e-10 6.68689122e-10] [ 1.88231423e-09 -5.76096955e-10 6.68689122e-10] [ 1.88231423e-09 5.76096955e-10 -6.68689122e-10] [-1.88231423e-09 -5.76096955e-10 -6.68689122e-10] [-1.02950470e-09 4.45658022e-09 2.17379364e-09] [ 1.02950470e-09 -4.45658022e-09 2.17379364e-09] [ 1.02950470e-09 4.45658022e-09 -2.17379364e-09] [-1.02950470e-09 -4.45658022e-09 -2.17379364e-09] [-1.02950470e-09 4.45658022e-09 2.17379364e-09] [ 1.02950470e-09 -4.45658022e-09 2.17379364e-09] [ 1.02950470e-09 4.45658022e-09 -2.17379364e-09] [-1.02950470e-09 -4.45658022e-09 -2.17379364e-09] [-8.27789923e-10 9.84871856e-10 2.69300527e-09] [ 8.27789923e-10 -9.84871856e-10 2.69300527e-09] [ 8.27789923e-10 9.84871856e-10 -2.69300527e-09] [-8.27789923e-10 -9.84871856e-10 -2.69300527e-09] [-8.27789923e-10 9.84871856e-10 2.69300527e-09] [ 8.27789923e-10 -9.84871856e-10 2.69300527e-09] [ 8.27789923e-10 9.84871856e-10 -2.69300527e-09] [-8.27789923e-10 -9.84871856e-10 -2.69300527e-09] [-2.85160211e-10 -1.31883754e-09 -2.25697088e-09] [ 2.85160211e-10 1.31883754e-09 -2.25697088e-09] [ 2.85160211e-10 -1.31883754e-09 2.25697088e-09] [-2.85160211e-10 1.31883754e-09 2.25697088e-09] [-2.85160211e-10 -1.31883754e-09 -2.25697088e-09] [ 2.85160211e-10 1.31883754e-09 -2.25697088e-09] [ 2.85160211e-10 -1.31883754e-09 2.25697088e-09] [-2.85160211e-10 1.31883754e-09 2.25697088e-09] [ 2.47238165e-09 -2.37893412e-09 -2.11656439e-09] [-2.47238165e-09 2.37893412e-09 -2.11656439e-09] [-2.47238165e-09 -2.37893412e-09 2.11656439e-09] [ 2.47238165e-09 2.37893412e-09 2.11656439e-09] [ 2.47238165e-09 -2.37893412e-09 -2.11656439e-09] [-2.47238165e-09 2.37893412e-09 -2.11656439e-09] [-2.47238165e-09 -2.37893412e-09 2.11656439e-09] [ 2.47238165e-09 2.37893412e-09 2.11656439e-09] [-3.55797215e-09 1.39453093e-09 2.35411046e-09] [ 3.55797215e-09 -1.39453093e-09 2.35411046e-09] [ 3.55797215e-09 1.39453093e-09 -2.35411046e-09] [-3.55797215e-09 -1.39453093e-09 -2.35411046e-09] [-3.55797215e-09 1.39453093e-09 2.35411046e-09] [ 3.55797215e-09 -1.39453093e-09 2.35411046e-09] [ 3.55797215e-09 1.39453093e-09 -2.35411046e-09] [-3.55797215e-09 -1.39453093e-09 -2.35411046e-09]] stress = [-5.92305407e-11 -5.42882794e-11 -2.14799516e-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