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 16:39:09 -43.742159 0.0330 BFGS: 1 16:39:09 -43.742688 0.0325 BFGS: 2 16:39:09 -43.759498 0.0282 BFGS: 3 16:39:09 -43.759548 0.0282 BFGS: 4 16:39:09 -43.763722 0.0264 BFGS: 5 16:39:09 -43.766620 0.0246 BFGS: 6 16:39:10 -43.768269 0.0226 BFGS: 7 16:39:10 -43.768548 0.0219 BFGS: 8 16:39:10 -43.768654 0.0218 BFGS: 9 16:39:10 -43.768808 0.0217 BFGS: 10 16:39:10 -43.769122 0.0215 BFGS: 11 16:39:10 -43.769831 0.0208 BFGS: 12 16:39:10 -43.771025 0.0196 BFGS: 13 16:39:10 -43.772309 0.0176 BFGS: 14 16:39:10 -43.772946 0.0166 BFGS: 15 16:39:10 -43.773109 0.0164 BFGS: 16 16:39:10 -43.773182 0.0165 BFGS: 17 16:39:10 -43.773351 0.0164 BFGS: 18 16:39:10 -43.773731 0.0161 BFGS: 19 16:39:10 -43.774529 0.0150 BFGS: 20 16:39:10 -43.775705 0.0142 BFGS: 21 16:39:10 -43.776680 0.0130 BFGS: 22 16:39:10 -43.777144 0.0119 BFGS: 23 16:39:10 -43.777222 0.0117 BFGS: 24 16:39:10 -43.777274 0.0117 BFGS: 25 16:39:10 -43.777380 0.0116 BFGS: 26 16:39:10 -43.777625 0.0112 BFGS: 27 16:39:10 -43.778071 0.0106 BFGS: 28 16:39:10 -43.778633 0.0098 BFGS: 29 16:39:10 -43.778973 0.0092 BFGS: 30 16:39:10 -43.779062 0.0091 BFGS: 31 16:39:10 -43.779087 0.0092 BFGS: 32 16:39:10 -43.779125 0.0092 BFGS: 33 16:39:10 -43.779220 0.0092 BFGS: 34 16:39:10 -43.779436 0.0091 BFGS: 35 16:39:10 -43.779836 0.0085 BFGS: 36 16:39:10 -43.780320 0.0073 BFGS: 37 16:39:10 -43.780602 0.0064 BFGS: 38 16:39:10 -43.780678 0.0061 BFGS: 39 16:39:10 -43.780698 0.0061 BFGS: 40 16:39:11 -43.780732 0.0061 BFGS: 41 16:39:11 -43.780809 0.0060 BFGS: 42 16:39:11 -43.780959 0.0058 BFGS: 43 16:39:11 -43.781171 0.0055 BFGS: 44 16:39:11 -43.781326 0.0050 BFGS: 45 16:39:11 -43.781373 0.0049 BFGS: 46 16:39:11 -43.781383 0.0049 BFGS: 47 16:39:11 -43.781391 0.0049 BFGS: 48 16:39:11 -43.781414 0.0048 BFGS: 49 16:39:11 -43.781465 0.0048 BFGS: 50 16:39:11 -43.781585 0.0047 BFGS: 51 16:39:11 -43.781784 0.0045 BFGS: 52 16:39:11 -43.782004 0.0058 BFGS: 53 16:39:11 -43.782111 0.0060 BFGS: 54 16:39:11 -43.782143 0.0057 BFGS: 55 16:39:11 -43.782162 0.0055 BFGS: 56 16:39:11 -43.782205 0.0051 BFGS: 57 16:39:11 -43.782304 0.0044 BFGS: 58 16:39:11 -43.782500 0.0044 BFGS: 59 16:39:11 -43.782796 0.0047 BFGS: 60 16:39:11 -43.783035 0.0055 BFGS: 61 16:39:11 -43.783112 0.0055 BFGS: 62 16:39:11 -43.783132 0.0054 BFGS: 63 16:39:11 -43.783147 0.0054 BFGS: 64 16:39:11 -43.783196 0.0054 BFGS: 65 16:39:11 -43.783300 0.0055 BFGS: 66 16:39:11 -43.783523 0.0057 BFGS: 67 16:39:11 -43.783851 0.0074 BFGS: 68 16:39:11 -43.784135 0.0083 BFGS: 69 16:39:11 -43.784249 0.0076 BFGS: 70 16:39:11 -43.784287 0.0071 BFGS: 71 16:39:11 -43.784329 0.0074 BFGS: 72 16:39:11 -43.784440 0.0076 BFGS: 73 16:39:12 -43.784689 0.0074 BFGS: 74 16:39:12 -43.785109 0.0078 BFGS: 75 16:39:12 -43.785530 0.0083 BFGS: 76 16:39:12 -43.785934 0.0088 BFGS: 77 16:39:12 -43.786266 0.0092 BFGS: 78 16:39:12 -43.786469 0.0097 BFGS: 79 16:39:12 -43.786498 0.0098 BFGS: 80 16:39:12 -43.786519 0.0097 BFGS: 81 16:39:12 -43.786572 0.0097 BFGS: 82 16:39:12 -43.786672 0.0097 BFGS: 83 16:39:12 -43.786914 0.0097 BFGS: 84 16:39:12 -43.787357 0.0099 BFGS: 85 16:39:12 -43.787774 0.0103 BFGS: 86 16:39:12 -43.788133 0.0106 BFGS: 87 16:39:12 -43.788298 0.0109 BFGS: 88 16:39:12 -43.788325 0.0109 BFGS: 89 16:39:12 -43.788368 0.0110 BFGS: 90 16:39:12 -43.788444 0.0110 BFGS: 91 16:39:12 -43.788634 0.0110 BFGS: 92 16:39:12 -43.789005 0.0109 BFGS: 93 16:39:12 -43.789428 0.0108 BFGS: 94 16:39:12 -43.789758 0.0108 BFGS: 95 16:39:12 -43.789952 0.0106 BFGS: 96 16:39:13 -43.789975 0.0106 BFGS: 97 16:39:13 -43.789998 0.0106 BFGS: 98 16:39:13 -43.790031 0.0106 BFGS: 99 16:39:13 -43.790135 0.0104 BFGS: 100 16:39:13 -43.790348 0.0101 BFGS: 101 16:39:13 -43.790749 0.0095 BFGS: 102 16:39:13 -43.791064 0.0090 BFGS: 103 16:39:13 -43.791357 0.0087 BFGS: 104 16:39:13 -43.791514 0.0083 BFGS: 105 16:39:14 -43.791570 0.0082 BFGS: 106 16:39:14 -43.791582 0.0082 BFGS: 107 16:39:14 -43.791626 0.0082 BFGS: 108 16:39:15 -43.791715 0.0081 BFGS: 109 16:39:15 -43.791932 0.0079 BFGS: 110 16:39:15 -43.792176 0.0076 BFGS: 111 16:39:15 -43.792472 0.0071 BFGS: 112 16:39:15 -43.792783 0.0066 BFGS: 113 16:39:16 -43.793137 0.0058 BFGS: 114 16:39:16 -43.793519 0.0051 BFGS: 115 16:39:16 -43.793812 0.0043 BFGS: 116 16:39:16 -43.794036 0.0034 BFGS: 117 16:39:17 -43.794149 0.0027 BFGS: 118 16:39:17 -43.794157 0.0027 BFGS: 119 16:39:17 -43.794162 0.0027 BFGS: 120 16:39:18 -43.794175 0.0027 BFGS: 121 16:39:18 -43.794194 0.0027 BFGS: 122 16:39:18 -43.794243 0.0027 BFGS: 123 16:39:18 -43.794331 0.0029 BFGS: 124 16:39:18 -43.794531 0.0036 BFGS: 125 16:39:18 -43.794737 0.0034 BFGS: 126 16:39:19 -43.794852 0.0027 BFGS: 127 16:39:19 -43.794919 0.0023 BFGS: 128 16:39:19 -43.794951 0.0024 BFGS: 129 16:39:19 -43.794953 0.0024 BFGS: 130 16:39:19 -43.794958 0.0023 BFGS: 131 16:39:19 -43.794966 0.0023 BFGS: 132 16:39:20 -43.794988 0.0022 BFGS: 133 16:39:20 -43.795036 0.0020 BFGS: 134 16:39:20 -43.795126 0.0015 BFGS: 135 16:39:20 -43.795228 0.0014 BFGS: 136 16:39:20 -43.795293 0.0011 BFGS: 137 16:39:20 -43.795304 0.0011 BFGS: 138 16:39:21 -43.795306 0.0011 BFGS: 139 16:39:21 -43.795306 0.0011 BFGS: 140 16:39:21 -43.795308 0.0012 BFGS: 141 16:39:21 -43.795312 0.0012 BFGS: 142 16:39:21 -43.795323 0.0012 BFGS: 143 16:39:21 -43.795344 0.0011 BFGS: 144 16:39:21 -43.795373 0.0008 BFGS: 145 16:39:21 -43.795391 0.0004 BFGS: 146 16:39:22 -43.795398 0.0004 BFGS: 147 16:39:22 -43.795398 0.0003 BFGS: 148 16:39:22 -43.795398 0.0003 BFGS: 149 16:39:22 -43.795398 0.0003 BFGS: 150 16:39:22 -43.795398 0.0003 BFGS: 151 16:39:22 -43.795399 0.0003 BFGS: 152 16:39:23 -43.795400 0.0003 BFGS: 153 16:39:23 -43.795401 0.0003 BFGS: 154 16:39:23 -43.795403 0.0002 BFGS: 155 16:39:23 -43.795405 0.0002 BFGS: 156 16:39:23 -43.795405 0.0002 BFGS: 157 16:39:23 -43.795405 0.0002 BFGS: 158 16:39:23 -43.795405 0.0002 BFGS: 159 16:39:24 -43.795405 0.0002 BFGS: 160 16:39:24 -43.795405 0.0002 BFGS: 161 16:39:24 -43.795405 0.0002 BFGS: 162 16:39:24 -43.795405 0.0001 BFGS: 163 16:39:24 -43.795406 0.0001 BFGS: 164 16:39:24 -43.795407 0.0001 BFGS: 165 16:39:24 -43.795408 0.0002 BFGS: 166 16:39:24 -43.795409 0.0002 BFGS: 167 16:39:25 -43.795409 0.0002 BFGS: 168 16:39:25 -43.795409 0.0002 BFGS: 169 16:39:25 -43.795409 0.0002 BFGS: 170 16:39:25 -43.795409 0.0002 BFGS: 171 16:39:25 -43.795409 0.0002 BFGS: 172 16:39:25 -43.795409 0.0002 BFGS: 173 16:39:26 -43.795409 0.0001 BFGS: 174 16:39:26 -43.795410 0.0001 BFGS: 175 16:39:26 -43.795410 0.0001 BFGS: 176 16:39:27 -43.795411 0.0001 BFGS: 177 16:39:27 -43.795412 0.0000 BFGS: 178 16:39:27 -43.795412 0.0000 BFGS: 179 16:39:27 -43.795409 0.0004 BFGS: 180 16:39:28 -43.795412 0.0000 BFGS: 181 16:39:28 -43.795412 0.0000 BFGS: 182 16:39:28 -43.795412 0.0000 BFGS: 183 16:39:28 -43.795412 0.0000 BFGS: 184 16:39:29 -43.795412 0.0001 BFGS: 185 16:39:29 -43.795412 0.0001 BFGS: 186 16:39:29 -43.795412 0.0001 BFGS: 187 16:39:29 -43.795412 0.0000 BFGS: 188 16:39:30 -43.795412 0.0000 BFGS: 189 16:39:30 -43.795412 0.0000 BFGS: 190 16:39:30 -43.795412 0.0000 BFGS: 191 16:39:30 -43.795409 0.0003 BFGS: 192 16:39:30 -43.795412 0.0001 BFGS: 193 16:39:30 -43.795412 0.0000 BFGS: 194 16:39:30 -43.795412 0.0000 BFGS: 195 16:39:31 -43.795412 0.0000 BFGS: 196 16:39:31 -43.795412 0.0000 BFGS: 197 16:39:31 -43.795412 0.0000 BFGS: 198 16:39:31 -43.795412 0.0000 BFGS: 199 16:39:31 -43.795412 0.0000 BFGS: 200 16:39:31 -43.795412 0.0000 BFGS: 201 16:39:31 -43.795412 0.0000 BFGS: 202 16:39:31 -43.795412 0.0000 BFGS: 203 16:39:32 -43.795412 0.0000 BFGS: 204 16:39:32 -43.795412 0.0000 BFGS: 205 16:39:32 -43.795412 0.0000 BFGS: 206 16:39:32 -43.795412 0.0000 BFGS: 207 16:39:32 -43.795412 0.0000 BFGS: 208 16:39:32 -43.795412 0.0000 BFGS: 209 16:39:32 -43.795412 0.0000 BFGS: 210 16:39:32 -43.795412 0.0000 BFGS: 211 16:39:33 -43.795412 0.0000 BFGS: 212 16:39:33 -43.795412 0.0000 BFGS: 213 16:39:33 -43.795412 0.0000 BFGS: 214 16:39:33 -43.795412 0.0000 BFGS: 215 16:39:34 -43.795412 0.0000 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