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 16:38:01 -44.694671 0.0331 BFGS: 1 16:38:01 -44.695202 0.0326 BFGS: 2 16:38:01 -44.712195 0.0339 BFGS: 3 16:38:01 -44.712248 0.0339 BFGS: 4 16:38:01 -44.716599 0.0324 BFGS: 5 16:38:01 -44.719730 0.0308 BFGS: 6 16:38:01 -44.721607 0.0291 BFGS: 7 16:38:01 -44.722276 0.0274 BFGS: 8 16:38:01 -44.722343 0.0272 BFGS: 9 16:38:01 -44.723622 0.0255 BFGS: 10 16:38:01 -44.724980 0.0238 BFGS: 11 16:38:01 -44.726335 0.0220 BFGS: 12 16:38:01 -44.727124 0.0208 BFGS: 13 16:38:01 -44.727292 0.0210 BFGS: 14 16:38:01 -44.727413 0.0214 BFGS: 15 16:38:01 -44.727535 0.0217 BFGS: 16 16:38:01 -44.727906 0.0219 BFGS: 17 16:38:01 -44.728631 0.0216 BFGS: 18 16:38:01 -44.729904 0.0197 BFGS: 19 16:38:01 -44.730759 0.0177 BFGS: 20 16:38:01 -44.731396 0.0159 BFGS: 21 16:38:02 -44.731802 0.0141 BFGS: 22 16:38:02 -44.731945 0.0127 BFGS: 23 16:38:02 -44.731984 0.0125 BFGS: 24 16:38:02 -44.732238 0.0115 BFGS: 25 16:38:02 -44.732584 0.0105 BFGS: 26 16:38:02 -44.733192 0.0088 BFGS: 27 16:38:02 -44.733673 0.0077 BFGS: 28 16:38:02 -44.733859 0.0076 BFGS: 29 16:38:02 -44.733897 0.0078 BFGS: 30 16:38:02 -44.733925 0.0079 BFGS: 31 16:38:02 -44.734000 0.0081 BFGS: 32 16:38:02 -44.734163 0.0081 BFGS: 33 16:38:02 -44.734506 0.0077 BFGS: 34 16:38:02 -44.734993 0.0062 BFGS: 35 16:38:02 -44.735372 0.0064 BFGS: 36 16:38:02 -44.735510 0.0062 BFGS: 37 16:38:02 -44.735538 0.0063 BFGS: 38 16:38:02 -44.735563 0.0063 BFGS: 39 16:38:02 -44.735625 0.0064 BFGS: 40 16:38:02 -44.735751 0.0065 BFGS: 41 16:38:02 -44.735958 0.0067 BFGS: 42 16:38:02 -44.736152 0.0069 BFGS: 43 16:38:02 -44.736235 0.0070 BFGS: 44 16:38:02 -44.736251 0.0069 BFGS: 45 16:38:02 -44.736258 0.0069 BFGS: 46 16:38:02 -44.736276 0.0069 BFGS: 47 16:38:02 -44.736319 0.0068 BFGS: 48 16:38:02 -44.736418 0.0068 BFGS: 49 16:38:02 -44.736602 0.0067 BFGS: 50 16:38:02 -44.736843 0.0068 BFGS: 51 16:38:02 -44.737003 0.0069 BFGS: 52 16:38:02 -44.737055 0.0070 BFGS: 53 16:38:02 -44.737075 0.0070 BFGS: 54 16:38:02 -44.737109 0.0070 BFGS: 55 16:38:02 -44.737191 0.0071 BFGS: 56 16:38:02 -44.737367 0.0072 BFGS: 57 16:38:02 -44.737662 0.0072 BFGS: 58 16:38:02 -44.737956 0.0071 BFGS: 59 16:38:03 -44.738091 0.0069 BFGS: 60 16:38:03 -44.738123 0.0069 BFGS: 61 16:38:03 -44.738137 0.0069 BFGS: 62 16:38:03 -44.738173 0.0068 BFGS: 63 16:38:03 -44.738256 0.0068 BFGS: 64 16:38:03 -44.738443 0.0067 BFGS: 65 16:38:03 -44.738764 0.0070 BFGS: 66 16:38:03 -44.739111 0.0086 BFGS: 67 16:38:03 -44.739297 0.0082 BFGS: 68 16:38:03 -44.739354 0.0072 BFGS: 69 16:38:03 -44.739391 0.0076 BFGS: 70 16:38:03 -44.739476 0.0079 BFGS: 71 16:38:03 -44.739670 0.0080 BFGS: 72 16:38:03 -44.740080 0.0073 BFGS: 73 16:38:03 -44.740566 0.0064 BFGS: 74 16:38:03 -44.741011 0.0066 BFGS: 75 16:38:03 -44.741356 0.0072 BFGS: 76 16:38:03 -44.741461 0.0075 BFGS: 77 16:38:03 -44.741478 0.0075 BFGS: 78 16:38:03 -44.741509 0.0075 BFGS: 79 16:38:03 -44.741558 0.0074 BFGS: 80 16:38:03 -44.741697 0.0074 BFGS: 81 16:38:03 -44.741972 0.0074 BFGS: 82 16:38:03 -44.742408 0.0077 BFGS: 83 16:38:03 -44.742730 0.0081 BFGS: 84 16:38:03 -44.742966 0.0085 BFGS: 85 16:38:03 -44.743031 0.0087 BFGS: 86 16:38:03 -44.743051 0.0087 BFGS: 87 16:38:03 -44.743108 0.0087 BFGS: 88 16:38:03 -44.743212 0.0087 BFGS: 89 16:38:03 -44.743463 0.0088 BFGS: 90 16:38:03 -44.743846 0.0088 BFGS: 91 16:38:03 -44.744190 0.0089 BFGS: 92 16:38:03 -44.744441 0.0090 BFGS: 93 16:38:03 -44.744497 0.0090 BFGS: 94 16:38:03 -44.744513 0.0089 BFGS: 95 16:38:03 -44.744538 0.0089 BFGS: 96 16:38:03 -44.744596 0.0089 BFGS: 97 16:38:03 -44.744737 0.0087 BFGS: 98 16:38:03 -44.745024 0.0083 BFGS: 99 16:38:04 -44.745400 0.0077 BFGS: 100 16:38:04 -44.745701 0.0073 BFGS: 101 16:38:04 -44.745912 0.0070 BFGS: 102 16:38:04 -44.745977 0.0068 BFGS: 103 16:38:04 -44.745989 0.0068 BFGS: 104 16:38:04 -44.746023 0.0069 BFGS: 105 16:38:04 -44.746080 0.0069 BFGS: 106 16:38:04 -44.746242 0.0067 BFGS: 107 16:38:04 -44.746581 0.0063 BFGS: 108 16:38:04 -44.746971 0.0058 BFGS: 109 16:38:04 -44.747347 0.0056 BFGS: 110 16:38:04 -44.747700 0.0049 BFGS: 111 16:38:04 -44.747991 0.0039 BFGS: 112 16:38:04 -44.748185 0.0033 BFGS: 113 16:38:04 -44.748249 0.0032 BFGS: 114 16:38:04 -44.748253 0.0032 BFGS: 115 16:38:04 -44.748264 0.0032 BFGS: 116 16:38:04 -44.748278 0.0032 BFGS: 117 16:38:04 -44.748321 0.0032 BFGS: 118 16:38:04 -44.748409 0.0032 BFGS: 119 16:38:04 -44.748576 0.0036 BFGS: 120 16:38:04 -44.748772 0.0034 BFGS: 121 16:38:04 -44.748885 0.0028 BFGS: 122 16:38:04 -44.748909 0.0028 BFGS: 123 16:38:04 -44.748912 0.0028 BFGS: 124 16:38:04 -44.748914 0.0028 BFGS: 125 16:38:04 -44.748920 0.0028 BFGS: 126 16:38:04 -44.748935 0.0027 BFGS: 127 16:38:04 -44.748971 0.0026 BFGS: 128 16:38:04 -44.749041 0.0023 BFGS: 129 16:38:04 -44.749138 0.0018 BFGS: 130 16:38:04 -44.749206 0.0014 BFGS: 131 16:38:04 -44.749226 0.0013 BFGS: 132 16:38:04 -44.749229 0.0013 BFGS: 133 16:38:04 -44.749229 0.0013 BFGS: 134 16:38:04 -44.749230 0.0013 BFGS: 135 16:38:04 -44.749233 0.0014 BFGS: 136 16:38:04 -44.749239 0.0014 BFGS: 137 16:38:05 -44.749253 0.0013 BFGS: 138 16:38:05 -44.749277 0.0010 BFGS: 139 16:38:05 -44.749303 0.0005 BFGS: 140 16:38:05 -44.749316 0.0003 BFGS: 141 16:38:05 -44.749318 0.0004 BFGS: 142 16:38:05 -44.749318 0.0004 BFGS: 143 16:38:05 -44.749318 0.0004 BFGS: 144 16:38:05 -44.749318 0.0004 BFGS: 145 16:38:05 -44.749319 0.0004 BFGS: 146 16:38:05 -44.749319 0.0004 BFGS: 147 16:38:05 -44.749321 0.0004 BFGS: 148 16:38:05 -44.749323 0.0003 BFGS: 149 16:38:05 -44.749325 0.0002 BFGS: 150 16:38:05 -44.749325 0.0002 BFGS: 151 16:38:05 -44.749325 0.0002 BFGS: 152 16:38:05 -44.749325 0.0002 BFGS: 153 16:38:05 -44.749325 0.0002 BFGS: 154 16:38:05 -44.749326 0.0002 BFGS: 155 16:38:05 -44.749326 0.0002 BFGS: 156 16:38:05 -44.749326 0.0002 BFGS: 157 16:38:05 -44.749326 0.0002 BFGS: 158 16:38:05 -44.749327 0.0001 BFGS: 159 16:38:05 -44.749329 0.0001 BFGS: 160 16:38:05 -44.749329 0.0002 BFGS: 161 16:38:05 -44.749330 0.0002 BFGS: 162 16:38:05 -44.749330 0.0002 BFGS: 163 16:38:05 -44.749330 0.0002 BFGS: 164 16:38:05 -44.749330 0.0002 BFGS: 165 16:38:05 -44.749330 0.0002 BFGS: 166 16:38:05 -44.749330 0.0001 BFGS: 167 16:38:05 -44.749330 0.0001 BFGS: 168 16:38:05 -44.749330 0.0001 BFGS: 169 16:38:05 -44.749331 0.0001 BFGS: 170 16:38:05 -44.749332 0.0001 BFGS: 171 16:38:05 -44.749333 0.0001 BFGS: 172 16:38:05 -44.749333 0.0000 BFGS: 173 16:38:05 -44.749333 0.0000 BFGS: 174 16:38:05 -44.749333 0.0000 BFGS: 175 16:38:05 -44.749333 0.0000 BFGS: 176 16:38:05 -44.749333 0.0000 BFGS: 177 16:38:06 -44.749333 0.0000 BFGS: 178 16:38:06 -44.749333 0.0000 BFGS: 179 16:38:06 -44.749334 0.0000 BFGS: 180 16:38:06 -44.749334 0.0000 BFGS: 181 16:38:06 -44.749334 0.0000 BFGS: 182 16:38:06 -44.749334 0.0000 BFGS: 183 16:38:06 -44.749334 0.0000 BFGS: 184 16:38:06 -44.749334 0.0000 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