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_1959MedCutoff_Rb__MO_147245690895_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 15:48:19 -43.742159 0.033011 BFGS: 1 15:48:19 -43.742688 0.032522 BFGS: 2 15:48:19 -43.759498 0.028184 BFGS: 3 15:48:19 -43.759548 0.028168 BFGS: 4 15:48:19 -43.763722 0.026432 BFGS: 5 15:48:19 -43.766620 0.024581 BFGS: 6 15:48:19 -43.768269 0.022589 BFGS: 7 15:48:19 -43.768548 0.021932 BFGS: 8 15:48:19 -43.768654 0.021798 BFGS: 9 15:48:19 -43.768808 0.021693 BFGS: 10 15:48:19 -43.769122 0.021456 BFGS: 11 15:48:19 -43.769831 0.020777 BFGS: 12 15:48:19 -43.771025 0.019553 BFGS: 13 15:48:19 -43.772309 0.017631 BFGS: 14 15:48:19 -43.772946 0.016567 BFGS: 15 15:48:19 -43.773109 0.016444 BFGS: 16 15:48:19 -43.773182 0.016453 BFGS: 17 15:48:19 -43.773351 0.016426 BFGS: 18 15:48:19 -43.773731 0.016126 BFGS: 19 15:48:19 -43.774529 0.014989 BFGS: 20 15:48:19 -43.775705 0.014234 BFGS: 21 15:48:19 -43.776680 0.012983 BFGS: 22 15:48:19 -43.777144 0.011934 BFGS: 23 15:48:19 -43.777222 0.011727 BFGS: 24 15:48:19 -43.777274 0.011655 BFGS: 25 15:48:19 -43.777380 0.011551 BFGS: 26 15:48:19 -43.777625 0.011239 BFGS: 27 15:48:19 -43.778071 0.010590 BFGS: 28 15:48:19 -43.778633 0.009815 BFGS: 29 15:48:19 -43.778973 0.009163 BFGS: 30 15:48:19 -43.779062 0.009097 BFGS: 31 15:48:19 -43.779087 0.009154 BFGS: 32 15:48:19 -43.779125 0.009203 BFGS: 33 15:48:19 -43.779220 0.009224 BFGS: 34 15:48:19 -43.779436 0.009065 BFGS: 35 15:48:20 -43.779836 0.008463 BFGS: 36 15:48:20 -43.780320 0.007343 BFGS: 37 15:48:20 -43.780602 0.006444 BFGS: 38 15:48:20 -43.780678 0.006112 BFGS: 39 15:48:20 -43.780698 0.006105 BFGS: 40 15:48:20 -43.780732 0.006106 BFGS: 41 15:48:20 -43.780809 0.006044 BFGS: 42 15:48:20 -43.780959 0.005844 BFGS: 43 15:48:20 -43.781171 0.005477 BFGS: 44 15:48:20 -43.781326 0.005043 BFGS: 45 15:48:20 -43.781373 0.004874 BFGS: 46 15:48:20 -43.781383 0.004860 BFGS: 47 15:48:20 -43.781391 0.004853 BFGS: 48 15:48:20 -43.781414 0.004817 BFGS: 49 15:48:20 -43.781465 0.004781 BFGS: 50 15:48:20 -43.781585 0.004664 BFGS: 51 15:48:20 -43.781784 0.004533 BFGS: 52 15:48:20 -43.782004 0.005777 BFGS: 53 15:48:20 -43.782111 0.006037 BFGS: 54 15:48:20 -43.782143 0.005746 BFGS: 55 15:48:20 -43.782162 0.005494 BFGS: 56 15:48:20 -43.782205 0.005061 BFGS: 57 15:48:20 -43.782304 0.004352 BFGS: 58 15:48:20 -43.782500 0.004369 BFGS: 59 15:48:20 -43.782796 0.004713 BFGS: 60 15:48:20 -43.783035 0.005500 BFGS: 61 15:48:20 -43.783112 0.005461 BFGS: 62 15:48:20 -43.783132 0.005395 BFGS: 63 15:48:20 -43.783147 0.005392 BFGS: 64 15:48:20 -43.783196 0.005404 BFGS: 65 15:48:20 -43.783300 0.005478 BFGS: 66 15:48:20 -43.783523 0.005714 BFGS: 67 15:48:20 -43.783851 0.007388 BFGS: 68 15:48:20 -43.784135 0.008309 BFGS: 69 15:48:20 -43.784249 0.007586 BFGS: 70 15:48:20 -43.784287 0.007134 BFGS: 71 15:48:20 -43.784329 0.007415 BFGS: 72 15:48:20 -43.784440 0.007628 BFGS: 73 15:48:20 -43.784689 0.007432 BFGS: 74 15:48:20 -43.785109 0.007775 BFGS: 75 15:48:20 -43.785530 0.008274 BFGS: 76 15:48:20 -43.785934 0.008782 BFGS: 77 15:48:20 -43.786266 0.009202 BFGS: 78 15:48:20 -43.786469 0.009670 BFGS: 79 15:48:20 -43.786498 0.009754 BFGS: 80 15:48:20 -43.786519 0.009744 BFGS: 81 15:48:20 -43.786572 0.009707 BFGS: 82 15:48:20 -43.786672 0.009669 BFGS: 83 15:48:20 -43.786914 0.009691 BFGS: 84 15:48:20 -43.787357 0.009945 BFGS: 85 15:48:20 -43.787774 0.010348 BFGS: 86 15:48:20 -43.788133 0.010581 BFGS: 87 15:48:21 -43.788298 0.010913 BFGS: 88 15:48:21 -43.788325 0.010928 BFGS: 89 15:48:21 -43.788368 0.011007 BFGS: 90 15:48:21 -43.788444 0.010985 BFGS: 91 15:48:21 -43.788634 0.011016 BFGS: 92 15:48:21 -43.789005 0.010937 BFGS: 93 15:48:21 -43.789428 0.010789 BFGS: 94 15:48:21 -43.789758 0.010792 BFGS: 95 15:48:21 -43.789952 0.010609 BFGS: 96 15:48:21 -43.789975 0.010573 BFGS: 97 15:48:21 -43.789998 0.010579 BFGS: 98 15:48:21 -43.790031 0.010555 BFGS: 99 15:48:21 -43.790135 0.010445 BFGS: 100 15:48:21 -43.790348 0.010143 BFGS: 101 15:48:21 -43.790749 0.009507 BFGS: 102 15:48:21 -43.791064 0.008987 BFGS: 103 15:48:21 -43.791357 0.008684 BFGS: 104 15:48:21 -43.791514 0.008333 BFGS: 105 15:48:21 -43.791570 0.008196 BFGS: 106 15:48:21 -43.791582 0.008192 BFGS: 107 15:48:21 -43.791626 0.008183 BFGS: 108 15:48:21 -43.791715 0.008110 BFGS: 109 15:48:21 -43.791932 0.007867 BFGS: 110 15:48:21 -43.792176 0.007571 BFGS: 111 15:48:21 -43.792472 0.007115 BFGS: 112 15:48:21 -43.792783 0.006572 BFGS: 113 15:48:21 -43.793137 0.005793 BFGS: 114 15:48:21 -43.793519 0.005060 BFGS: 115 15:48:21 -43.793812 0.004260 BFGS: 116 15:48:21 -43.794036 0.003369 BFGS: 117 15:48:21 -43.794149 0.002743 BFGS: 118 15:48:21 -43.794157 0.002726 BFGS: 119 15:48:21 -43.794162 0.002716 BFGS: 120 15:48:21 -43.794175 0.002694 BFGS: 121 15:48:21 -43.794194 0.002662 BFGS: 122 15:48:21 -43.794243 0.002662 BFGS: 123 15:48:21 -43.794331 0.002882 BFGS: 124 15:48:21 -43.794531 0.003637 BFGS: 125 15:48:21 -43.794737 0.003392 BFGS: 126 15:48:21 -43.794852 0.002696 BFGS: 127 15:48:21 -43.794919 0.002325 BFGS: 128 15:48:21 -43.794951 0.002394 BFGS: 129 15:48:21 -43.794953 0.002379 BFGS: 130 15:48:21 -43.794958 0.002343 BFGS: 131 15:48:21 -43.794966 0.002298 BFGS: 132 15:48:21 -43.794988 0.002186 BFGS: 133 15:48:21 -43.795036 0.001972 BFGS: 134 15:48:21 -43.795126 0.001540 BFGS: 135 15:48:21 -43.795228 0.001442 BFGS: 136 15:48:21 -43.795293 0.001109 BFGS: 137 15:48:21 -43.795304 0.001051 BFGS: 138 15:48:22 -43.795306 0.001097 BFGS: 139 15:48:22 -43.795306 0.001111 BFGS: 140 15:48:22 -43.795308 0.001153 BFGS: 141 15:48:22 -43.795312 0.001185 BFGS: 142 15:48:22 -43.795323 0.001188 BFGS: 143 15:48:22 -43.795344 0.001078 BFGS: 144 15:48:22 -43.795373 0.000765 BFGS: 145 15:48:22 -43.795391 0.000418 BFGS: 146 15:48:22 -43.795398 0.000387 BFGS: 147 15:48:22 -43.795398 0.000319 BFGS: 148 15:48:22 -43.795398 0.000323 BFGS: 149 15:48:22 -43.795398 0.000325 BFGS: 150 15:48:22 -43.795398 0.000325 BFGS: 151 15:48:22 -43.795399 0.000320 BFGS: 152 15:48:22 -43.795400 0.000300 BFGS: 153 15:48:22 -43.795401 0.000267 BFGS: 154 15:48:22 -43.795403 0.000204 BFGS: 155 15:48:22 -43.795405 0.000171 BFGS: 156 15:48:22 -43.795405 0.000160 BFGS: 157 15:48:22 -43.795405 0.000160 BFGS: 158 15:48:22 -43.795405 0.000160 BFGS: 159 15:48:22 -43.795405 0.000160 BFGS: 160 15:48:22 -43.795405 0.000159 BFGS: 161 15:48:22 -43.795405 0.000153 BFGS: 162 15:48:22 -43.795405 0.000133 BFGS: 163 15:48:22 -43.795406 0.000138 BFGS: 164 15:48:22 -43.795407 0.000146 BFGS: 165 15:48:22 -43.795408 0.000154 BFGS: 166 15:48:22 -43.795409 0.000227 BFGS: 167 15:48:22 -43.795409 0.000226 BFGS: 168 15:48:22 -43.795409 0.000217 BFGS: 169 15:48:22 -43.795409 0.000212 BFGS: 170 15:48:22 -43.795409 0.000201 BFGS: 171 15:48:22 -43.795409 0.000184 BFGS: 172 15:48:22 -43.795409 0.000154 BFGS: 173 15:48:22 -43.795409 0.000106 BFGS: 174 15:48:22 -43.795410 0.000072 BFGS: 175 15:48:22 -43.795410 0.000076 BFGS: 176 15:48:22 -43.795411 0.000089 BFGS: 177 15:48:22 -43.795412 0.000048 BFGS: 178 15:48:22 -43.795412 0.000050 BFGS: 179 15:48:22 -43.795409 0.000371 BFGS: 180 15:48:22 -43.795412 0.000029 BFGS: 181 15:48:22 -43.795412 0.000022 BFGS: 182 15:48:22 -43.795412 0.000022 BFGS: 183 15:48:22 -43.795412 0.000022 BFGS: 184 15:48:22 -43.795412 0.000064 BFGS: 185 15:48:22 -43.795412 0.000065 BFGS: 186 15:48:22 -43.795412 0.000059 BFGS: 187 15:48:22 -43.795412 0.000045 BFGS: 188 15:48:22 -43.795412 0.000038 BFGS: 189 15:48:22 -43.795412 0.000030 BFGS: 190 15:48:23 -43.795412 0.000042 BFGS: 191 15:48:23 -43.795409 0.000316 BFGS: 192 15:48:23 -43.795412 0.000121 BFGS: 193 15:48:23 -43.795412 0.000031 BFGS: 194 15:48:23 -43.795412 0.000020 BFGS: 195 15:48:23 -43.795412 0.000020 BFGS: 196 15:48:23 -43.795412 0.000018 BFGS: 197 15:48:23 -43.795412 0.000019 BFGS: 198 15:48:23 -43.795412 0.000021 BFGS: 199 15:48:23 -43.795412 0.000020 BFGS: 200 15:48:23 -43.795412 0.000014 BFGS: 201 15:48:23 -43.795412 0.000010 BFGS: 202 15:48:23 -43.795412 0.000010 BFGS: 203 15:48:23 -43.795412 0.000009 BFGS: 204 15:48:23 -43.795412 0.000009 BFGS: 205 15:48:23 -43.795412 0.000009 BFGS: 206 15:48:23 -43.795412 0.000009 BFGS: 207 15:48:23 -43.795412 0.000008 BFGS: 208 15:48:23 -43.795412 0.000007 BFGS: 209 15:48:23 -43.795412 0.000005 BFGS: 210 15:48:23 -43.795412 0.000004 BFGS: 211 15:48:23 -43.795412 0.000003 BFGS: 212 15:48:23 -43.795412 0.000001 BFGS: 213 15:48:23 -43.795412 0.000000 BFGS: 214 15:48:23 -43.795412 0.000000 BFGS: 215 15:48:23 -43.795412 0.000000 Minimization converged after 215 steps. Maximum force component: 1.655642347689909e-09 eV/Angstrom Maximum stress component: 1.0755627706607814e-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 = [[1.06253375e-01 9.87362449e-36 0.00000000e+00] [8.93746625e-01 0.00000000e+00 5.00000000e-01] [6.06253375e-01 5.00000000e-01 2.10710429e-32] [3.93746625e-01 5.00000000e-01 5.00000000e-01] [3.61377112e-01 2.23327404e-01 9.88894373e-01] [6.38622888e-01 7.76672596e-01 4.88894373e-01] [6.38622888e-01 2.23327404e-01 5.11105627e-01] [3.61377112e-01 7.76672596e-01 1.11056273e-02] [8.61377112e-01 7.23327404e-01 9.88894373e-01] [1.38622888e-01 2.76672596e-01 4.88894373e-01] [1.38622888e-01 7.23327404e-01 5.11105627e-01] [8.61377112e-01 2.76672596e-01 1.11056273e-02] [6.22768004e-01 1.01906944e-01 9.30918717e-01] [3.77231996e-01 8.98093056e-01 4.30918717e-01] [3.77231996e-01 1.01906944e-01 5.69081283e-01] [6.22768004e-01 8.98093056e-01 6.90812826e-02] [1.22768004e-01 6.01906944e-01 9.30918717e-01] [8.77231996e-01 3.98093056e-01 4.30918717e-01] [8.77231996e-01 6.01906944e-01 5.69081283e-01] [1.22768004e-01 3.98093056e-01 6.90812826e-02] [3.92794174e-01 9.80129813e-01 8.27185789e-01] [6.07205826e-01 1.98701874e-02 3.27185789e-01] [6.07205826e-01 9.80129813e-01 6.72814211e-01] [3.92794174e-01 1.98701874e-02 1.72814211e-01] [8.92794174e-01 4.80129813e-01 8.27185789e-01] [1.07205826e-01 5.19870187e-01 3.27185789e-01] [1.07205826e-01 4.80129813e-01 6.72814211e-01] [8.92794174e-01 5.19870187e-01 1.72814211e-01] [8.89881604e-01 3.89139642e-02 8.55778731e-01] [1.10118396e-01 9.61086036e-01 3.55778731e-01] [1.10118396e-01 3.89139642e-02 6.44221269e-01] [8.89881604e-01 9.61086036e-01 1.44221269e-01] [3.89881604e-01 5.38913964e-01 8.55778731e-01] [6.10118396e-01 4.61086036e-01 3.55778731e-01] [6.10118396e-01 5.38913964e-01 6.44221269e-01] [3.89881604e-01 4.61086036e-01 1.44221269e-01] [6.35489579e-01 3.12812086e-01 7.90664980e-01] [3.64510421e-01 6.87187914e-01 2.90664980e-01] [3.64510421e-01 3.12812086e-01 7.09335020e-01] [6.35489579e-01 6.87187914e-01 2.09335020e-01] [1.35489579e-01 8.12812086e-01 7.90664980e-01] [8.64510421e-01 1.87187914e-01 2.90664980e-01] [8.64510421e-01 8.12812086e-01 7.09335020e-01] [1.35489579e-01 1.87187914e-01 2.09335020e-01] [6.45276836e-01 7.38423300e-01 8.36785744e-01] [3.54723164e-01 2.61576700e-01 3.36785744e-01] [3.54723164e-01 7.38423300e-01 6.63214256e-01] [6.45276836e-01 2.61576700e-01 1.63214256e-01] [1.45276836e-01 2.38423300e-01 8.36785744e-01] [8.54723164e-01 7.61576700e-01 3.36785744e-01] [8.54723164e-01 2.38423300e-01 6.63214256e-01] [1.45276836e-01 7.61576700e-01 1.63214256e-01]] cellpar = Cell([16.493277201027, 11.328739907180282, 25.501176059720116]) forces = [[-5.05756427e-10 0.00000000e+00 -1.57163131e-31] [ 5.05756427e-10 0.00000000e+00 -1.57163131e-31] [-5.05756427e-10 8.72734377e-33 -3.14326263e-31] [ 5.05756427e-10 -1.74546875e-32 -3.14326263e-31] [-3.78031348e-10 6.68512560e-10 -2.13811083e-10] [ 3.78031348e-10 -6.68512560e-10 -2.13811083e-10] [ 3.78031348e-10 6.68512560e-10 2.13811083e-10] [-3.78031348e-10 -6.68512560e-10 2.13811083e-10] [-3.78031348e-10 6.68512560e-10 -2.13811083e-10] [ 3.78031348e-10 -6.68512560e-10 -2.13811083e-10] [ 3.78031348e-10 6.68512560e-10 2.13811083e-10] [-3.78031348e-10 -6.68512560e-10 2.13811083e-10] [ 7.58824309e-11 1.65564235e-09 1.01737524e-09] [-7.58824309e-11 -1.65564235e-09 1.01737524e-09] [-7.58824309e-11 1.65564235e-09 -1.01737524e-09] [ 7.58824309e-11 -1.65564235e-09 -1.01737524e-09] [ 7.58824309e-11 1.65564235e-09 1.01737524e-09] [-7.58824309e-11 -1.65564235e-09 1.01737524e-09] [-7.58824309e-11 1.65564235e-09 -1.01737524e-09] [ 7.58824309e-11 -1.65564235e-09 -1.01737524e-09] [ 5.12425547e-10 1.44577124e-10 5.32167876e-10] [-5.12425547e-10 -1.44577124e-10 5.32167876e-10] [-5.12425547e-10 1.44577124e-10 -5.32167876e-10] [ 5.12425547e-10 -1.44577124e-10 -5.32167876e-10] [ 5.12425547e-10 1.44577124e-10 5.32167876e-10] [-5.12425547e-10 -1.44577124e-10 5.32167876e-10] [-5.12425547e-10 1.44577124e-10 -5.32167876e-10] [ 5.12425547e-10 -1.44577124e-10 -5.32167876e-10] [ 4.90362946e-10 -4.25919458e-10 -1.23275816e-09] [-4.90362946e-10 4.25919458e-10 -1.23275816e-09] [-4.90362946e-10 -4.25919458e-10 1.23275816e-09] [ 4.90362946e-10 4.25919458e-10 1.23275816e-09] [ 4.90362946e-10 -4.25919458e-10 -1.23275816e-09] [-4.90362946e-10 4.25919458e-10 -1.23275816e-09] [-4.90362946e-10 -4.25919458e-10 1.23275816e-09] [ 4.90362946e-10 4.25919458e-10 1.23275816e-09] [ 4.46360927e-10 -4.11120614e-10 -8.63243756e-10] [-4.46360927e-10 4.11120614e-10 -8.63243756e-10] [-4.46360927e-10 -4.11120614e-10 8.63243756e-10] [ 4.46360927e-10 4.11120614e-10 8.63243756e-10] [ 4.46360927e-10 -4.11120614e-10 -8.63243756e-10] [-4.46360927e-10 4.11120614e-10 -8.63243756e-10] [-4.46360927e-10 -4.11120614e-10 8.63243756e-10] [ 4.46360927e-10 4.11120614e-10 8.63243756e-10] [-9.07471556e-10 3.70587420e-10 8.91701209e-10] [ 9.07471556e-10 -3.70587420e-10 8.91701209e-10] [ 9.07471556e-10 3.70587420e-10 -8.91701209e-10] [-9.07471556e-10 -3.70587420e-10 -8.91701209e-10] [-9.07471556e-10 3.70587420e-10 8.91701209e-10] [ 9.07471556e-10 -3.70587420e-10 8.91701209e-10] [ 9.07471556e-10 3.70587420e-10 -8.91701209e-10] [-9.07471556e-10 -3.70587420e-10 -8.91701209e-10]] stress = [1.07556277e-11 1.49382752e-12 7.16238621e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.8422194669479951 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0