element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_9_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.1211', '1.7197282', '1.9200953', '119.7874', '0.031127296', '0.99744614', '0.74692678', '0.34507853', '0.78535409', '0.69796531', '0.021156438', '0.5721936', '0.73529443', '0.5652744', '0.91739365', '0.9765003', '0.36562971', '0.94249584', '0.78947561', '0.24063363', '0.60867634', '0.66383756'] Parameter values for parameter set 1: ['7.0204', '1.1832517', '0.78116632', '80.437', '0.79016312', '0.94571931', '0.035015111', '0.10649341', '0.98749001', '0.22650415', '0.47760492', '0.036017221', '0.87071745', '0.47399597', '0.25646486', '0.53239051', '0.4925266', '0.45078718', '0.50664205', '0.55435599', '0.077464563', '0.57920073'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.0311273 0.99744614 0.74692678] [0.34507853 0.78535409 0.69796531] [0.52115644 0.0721936 0.73529443] [0.5652744 0.91739365 0.9765003 ] [0.36562971 0.94249584 0.78947561] [0.24063363 0.60867634 0.66383756]] spacegroup = 9 cell = [[5.1211, 0, 0], [0, 8.8069, 0], [-4.8848683936092, 0, 8.5338121479863]] ========================================= Step Time Energy fmax BFGS: 0 11:56:21 -464.351714 0.8218 BFGS: 1 11:56:21 -464.467317 0.6850 BFGS: 2 11:56:21 -464.735257 0.3427 BFGS: 3 11:56:21 -464.766100 0.2342 BFGS: 4 11:56:21 -464.776796 0.1535 BFGS: 5 11:56:21 -464.783915 0.1389 BFGS: 6 11:56:21 -464.787685 0.1148 BFGS: 7 11:56:21 -464.791388 0.0874 BFGS: 8 11:56:21 -464.794246 0.0748 BFGS: 9 11:56:22 -464.796547 0.0850 BFGS: 10 11:56:22 -464.797495 0.0957 BFGS: 11 11:56:22 -464.799715 0.1064 BFGS: 12 11:56:22 -464.804717 0.1462 BFGS: 13 11:56:22 -464.812651 0.1953 BFGS: 14 11:56:22 -464.826161 0.2188 BFGS: 15 11:56:22 -464.838287 0.2351 BFGS: 16 11:56:22 -464.851745 0.2649 BFGS: 17 11:56:22 -464.869180 0.3176 BFGS: 18 11:56:22 -464.885829 0.3605 BFGS: 19 11:56:22 -464.897636 0.3844 BFGS: 20 11:56:23 -464.911494 0.3705 BFGS: 21 11:56:23 -464.928871 0.2803 BFGS: 22 11:56:24 -464.942046 0.2323 BFGS: 23 11:56:25 -464.952488 0.2290 BFGS: 24 11:56:25 -464.958459 0.2085 BFGS: 25 11:56:25 -464.962533 0.1900 BFGS: 26 11:56:25 -464.967073 0.1617 BFGS: 27 11:56:26 -464.972386 0.1531 BFGS: 28 11:56:26 -464.979662 0.1266 BFGS: 29 11:56:26 -464.983822 0.1309 BFGS: 30 11:56:26 -464.988552 0.1137 BFGS: 31 11:56:26 -464.994905 0.1074 BFGS: 32 11:56:26 -465.000965 0.1093 BFGS: 33 11:56:26 -465.007525 0.1081 BFGS: 34 11:56:26 -465.014755 0.1087 BFGS: 35 11:56:27 -465.021608 0.1047 BFGS: 36 11:56:27 -465.029754 0.1126 BFGS: 37 11:56:27 -465.036617 0.1435 BFGS: 38 11:56:27 -465.043160 0.1747 BFGS: 39 11:56:27 -465.051133 0.1900 BFGS: 40 11:56:27 -465.058194 0.1953 BFGS: 41 11:56:27 -465.068029 0.1845 BFGS: 42 11:56:27 -465.076539 0.1587 BFGS: 43 11:56:27 -465.084208 0.1376 BFGS: 44 11:56:27 -465.090108 0.1357 BFGS: 45 11:56:27 -465.094170 0.1439 BFGS: 46 11:56:27 -465.098106 0.1410 BFGS: 47 11:56:28 -465.103454 0.1336 BFGS: 48 11:56:28 -465.112688 0.1466 BFGS: 49 11:56:28 -465.123543 0.1846 BFGS: 50 11:56:28 -465.133115 0.1977 BFGS: 51 11:56:28 -465.141605 0.1972 BFGS: 52 11:56:28 -465.151335 0.1858 BFGS: 53 11:56:28 -465.159978 0.1676 BFGS: 54 11:56:28 -465.166585 0.1416 BFGS: 55 11:56:28 -465.175694 0.1107 BFGS: 56 11:56:28 -465.180816 0.0730 BFGS: 57 11:56:28 -465.184230 0.0407 BFGS: 58 11:56:29 -465.186170 0.0363 BFGS: 59 11:56:29 -465.185815 0.0361 BFGS: 60 11:56:29 -465.186212 0.0389 BFGS: 61 11:56:29 -465.187703 0.0471 BFGS: 62 11:56:29 -465.189721 0.0407 BFGS: 63 11:56:29 -465.191554 0.0238 BFGS: 64 11:56:29 -465.191923 0.0155 BFGS: 65 11:56:29 -465.191982 0.0164 BFGS: 66 11:56:29 -465.192003 0.0159 BFGS: 67 11:56:30 -465.192036 0.0146 BFGS: 68 11:56:30 -465.192048 0.0125 BFGS: 69 11:56:30 -465.192110 0.0118 BFGS: 70 11:56:30 -465.192252 0.0159 BFGS: 71 11:56:30 -465.192396 0.0139 BFGS: 72 11:56:30 -465.192483 0.0080 BFGS: 73 11:56:30 -465.197910 0.0072 BFGS: 74 11:56:30 -465.197923 0.0066 BFGS: 75 11:56:30 -465.197924 0.0063 BFGS: 76 11:56:30 -465.197933 0.0059 BFGS: 77 11:56:30 -465.197949 0.0057 BFGS: 78 11:56:30 -465.197969 0.0054 BFGS: 79 11:56:30 -465.198002 0.0066 BFGS: 80 11:56:31 -465.198096 0.0101 BFGS: 81 11:56:31 -465.198535 0.0122 BFGS: 82 11:56:31 -465.199263 0.0110 BFGS: 83 11:56:31 -465.199904 0.0052 BFGS: 84 11:56:31 -465.199921 0.0020 BFGS: 85 11:56:31 -465.199891 0.0006 BFGS: 86 11:56:31 -465.199926 0.0002 BFGS: 87 11:56:31 -465.199932 0.0001 BFGS: 88 11:56:31 -465.199929 0.0000 BFGS: 89 11:56:31 -465.199927 0.0000 BFGS: 90 11:56:31 -465.199927 0.0000 BFGS: 91 11:56:31 -465.199927 0.0000 BFGS: 92 11:56:31 -465.199928 0.0000 BFGS: 93 11:56:31 -465.199932 0.0000 BFGS: 94 11:56:32 -465.199931 0.0000 BFGS: 95 11:56:32 -465.199929 0.0000 BFGS: 96 11:56:32 -465.199887 0.0000 BFGS: 97 11:56:32 -465.199933 0.0001 BFGS: 98 11:56:32 -465.199934 0.0000 BFGS: 99 11:56:32 -465.199927 0.0000 BFGS: 100 11:56:32 -465.199932 0.0000 BFGS: 101 11:56:32 -465.199930 0.0000 BFGS: 102 11:56:32 -465.199928 0.0000 BFGS: 103 11:56:32 -465.199927 0.0000 BFGS: 104 11:56:32 -465.199929 0.0000 BFGS: 105 11:56:32 -465.199932 0.0000 BFGS: 106 11:56:32 -465.199930 0.0000 BFGS: 107 11:56:32 -465.199932 0.0000 BFGS: 108 11:56:32 -465.199927 0.0000 BFGS: 109 11:56:32 -465.199930 0.0000 BFGS: 110 11:56:32 -465.199926 0.0000 BFGS: 111 11:56:32 -465.199930 0.0000 BFGS: 112 11:56:32 -465.199931 0.0000 BFGS: 113 11:56:33 -465.199888 0.0000 BFGS: 114 11:56:33 -465.199931 0.0000 BFGS: 115 11:56:33 -465.199929 0.0000 BFGS: 116 11:56:33 -465.199929 0.0000 BFGS: 117 11:56:33 -465.199939 0.0000 BFGS: 118 11:56:33 -465.199932 0.0000 BFGS: 119 11:56:33 -465.199935 0.0000 BFGS: 120 11:56:33 -465.199933 0.0000 BFGS: 121 11:56:33 -465.199936 0.0000 BFGS: 122 11:56:34 -465.199933 0.0000 BFGS: 123 11:56:34 -465.199936 0.0000 BFGS: 124 11:56:34 -465.199934 0.0000 BFGS: 125 11:56:34 -465.199935 0.0000 BFGS: 126 11:56:34 -465.199934 0.0000 BFGS: 127 11:56:34 -465.199936 0.0000 BFGS: 128 11:56:34 -465.199934 0.0000 BFGS: 129 11:56:34 -465.199936 0.0000 BFGS: 130 11:56:34 -465.199933 0.0000 BFGS: 131 11:56:34 -465.199934 0.0000 BFGS: 132 11:56:34 -465.199895 0.0000 BFGS: 133 11:56:34 -465.199930 0.0000 BFGS: 134 11:56:34 -465.199935 0.0000 BFGS: 135 11:56:34 -465.199933 0.0000 BFGS: 136 11:56:34 -465.199933 0.0000 BFGS: 137 11:56:35 -465.199893 0.0000 BFGS: 138 11:56:35 -465.199926 0.0000 BFGS: 139 11:56:35 -465.199931 0.0000 BFGS: 140 11:56:35 -465.199931 0.0000 BFGS: 141 11:56:35 -465.199930 0.0000 BFGS: 142 11:56:35 -465.199929 0.0000 BFGS: 143 11:56:35 -465.199888 0.0000 BFGS: 144 11:56:35 -465.199933 0.0000 BFGS: 145 11:56:35 -465.199931 0.0000 BFGS: 146 11:56:35 -465.199929 0.0000 BFGS: 147 11:56:35 -465.199930 0.0000 BFGS: 148 11:56:35 -465.199888 0.0000 BFGS: 149 11:56:35 -465.199931 0.0000 BFGS: 150 11:56:35 -465.199931 0.0000 BFGS: 151 11:56:35 -465.199931 0.0000 BFGS: 152 11:56:36 -465.199929 0.0000 BFGS: 153 11:56:36 -465.199931 0.0000 BFGS: 154 11:56:36 -465.199929 0.0000 BFGS: 155 11:56:36 -465.199930 0.0000 BFGS: 156 11:56:36 -465.199888 0.0000 BFGS: 157 11:56:36 -465.199931 0.0000 BFGS: 158 11:56:36 -465.199930 0.0000 BFGS: 159 11:56:36 -465.199931 0.0000 BFGS: 160 11:56:36 -465.199929 0.0000 BFGS: 161 11:56:36 -465.199929 0.0000 BFGS: 162 11:56:36 -465.199930 0.0000 BFGS: 163 11:56:36 -465.199931 0.0000 BFGS: 164 11:56:37 -465.199929 0.0000 BFGS: 165 11:56:37 -465.199931 0.0000 BFGS: 166 11:56:37 -465.199888 0.0000 BFGS: 167 11:56:37 -465.199932 0.0000 BFGS: 168 11:56:37 -465.199930 0.0000 BFGS: 169 11:56:37 -465.199929 0.0000 BFGS: 170 11:56:37 -465.199931 0.0000 BFGS: 171 11:56:37 -465.199930 0.0000 BFGS: 172 11:56:37 -465.199930 0.0000 BFGS: 173 11:56:37 -465.199930 0.0000 BFGS: 174 11:56:37 -465.199931 0.0000 BFGS: 175 11:56:37 -465.199929 0.0000 BFGS: 176 11:56:38 -465.199931 0.0000 BFGS: 177 11:56:38 -465.199930 0.0000 BFGS: 178 11:56:38 -465.199930 0.0000 BFGS: 179 11:56:38 -465.199930 0.0000 BFGS: 180 11:56:38 -465.199931 0.0000 BFGS: 181 11:56:38 -465.199930 0.0000 BFGS: 182 11:56:38 -465.199930 0.0000 BFGS: 183 11:56:38 -465.199930 0.0000 BFGS: 184 11:56:38 -465.199930 0.0000 BFGS: 185 11:56:38 -465.199930 0.0000 BFGS: 186 11:56:38 -465.199930 0.0000 BFGS: 187 11:56:38 -465.199931 0.0000 BFGS: 188 11:56:38 -465.199931 0.0000 BFGS: 189 11:56:38 -465.199930 0.0000 BFGS: 190 11:56:39 -465.199889 0.0000 BFGS: 191 11:56:39 -465.199931 0.0000 BFGS: 192 11:56:39 -465.199931 0.0000 BFGS: 193 11:56:39 -465.199888 0.0000 BFGS: 194 11:56:39 -465.199930 0.0000 BFGS: 195 11:56:39 -465.199931 0.0000 BFGS: 196 11:56:39 -465.199930 0.0000 BFGS: 197 11:56:39 -465.199931 0.0000 BFGS: 198 11:56:39 -465.199930 0.0000 BFGS: 199 11:56:40 -465.199931 0.0000 BFGS: 200 11:56:40 -465.199930 0.0000 BFGS: 201 11:56:40 -465.199930 0.0000 BFGS: 202 11:56:40 -465.199931 0.0000 BFGS: 203 11:56:40 -465.199930 0.0000 BFGS: 204 11:56:40 -465.199931 0.0000 BFGS: 205 11:56:40 -465.199929 0.0000 BFGS: 206 11:56:40 -465.199931 0.0000 BFGS: 207 11:56:40 -465.199930 0.0000 BFGS: 208 11:56:40 -465.199931 0.0000 BFGS: 209 11:56:40 -465.199931 0.0000 BFGS: 210 11:56:40 -465.199930 0.0000 BFGS: 211 11:56:40 -465.199889 0.0000 BFGS: 212 11:56:40 -465.199930 0.0000 BFGS: 213 11:56:40 -465.199932 0.0000 BFGS: 214 11:56:41 -465.199929 0.0000 BFGS: 215 11:56:41 -465.199932 0.0000 BFGS: 216 11:56:41 -465.199931 0.0000 BFGS: 217 11:56:41 -465.199930 0.0000 BFGS: 218 11:56:41 -465.199931 0.0000 BFGS: 219 11:56:41 -465.199930 0.0000 BFGS: 220 11:56:41 -465.199931 0.0000 BFGS: 221 11:56:41 -465.199931 0.0000 BFGS: 222 11:56:41 -465.199930 0.0000 BFGS: 223 11:56:41 -465.199930 0.0000 BFGS: 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0.0000 BFGS: 277 11:56:46 -465.199931 0.0000 BFGS: 278 11:56:46 -465.199931 0.0000 BFGS: 279 11:56:46 -465.199930 0.0000 BFGS: 280 11:56:46 -465.199931 0.0000 BFGS: 281 11:56:46 -465.199931 0.0000 BFGS: 282 11:56:46 -465.199930 0.0000 BFGS: 283 11:56:46 -465.199931 0.0000 BFGS: 284 11:56:46 -465.199931 0.0000 BFGS: 285 11:56:46 -465.199931 0.0000 BFGS: 286 11:56:46 -465.199888 0.0000 BFGS: 287 11:56:46 -465.199930 0.0000 BFGS: 288 11:56:46 -465.199930 0.0000 BFGS: 289 11:56:46 -465.199930 0.0000 BFGS: 290 11:56:46 -465.199931 0.0000 BFGS: 291 11:56:46 -465.199931 0.0000 BFGS: 292 11:56:46 -465.199931 0.0000 BFGS: 293 11:56:46 -465.199930 0.0000 BFGS: 294 11:56:46 -465.199931 0.0000 BFGS: 295 11:56:46 -465.199930 0.0000 BFGS: 296 11:56:46 -465.199931 0.0000 BFGS: 297 11:56:47 -465.199930 0.0000 BFGS: 298 11:56:47 -465.199931 0.0000 BFGS: 299 11:56:47 -465.199931 0.0000 BFGS: 300 11:56:47 -465.199931 0.0000 BFGS: 301 11:56:47 -465.199930 0.0000 BFGS: 302 11:56:47 -465.199931 0.0000 BFGS: 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0.0000 BFGS: 9990 12:00:21 -465.199927 0.0000 BFGS: 9991 12:00:21 -465.199929 0.0000 BFGS: 9992 12:00:21 -465.199885 0.0000 BFGS: 9993 12:00:21 -465.199929 0.0000 BFGS: 9994 12:00:21 -465.199928 0.0000 BFGS: 9995 12:00:21 -465.199886 0.0000 BFGS: 9996 12:00:21 -465.199929 0.0000 BFGS: 9997 12:00:21 -465.199927 0.0000 BFGS: 9998 12:00:21 -465.199928 0.0000 BFGS: 9999 12:00:21 -465.199929 0.0000 BFGS: 10000 12:00:21 -465.199928 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.0160218741280267e-06 eV/Angstrom Maximum stress component: 9.082812048548524e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.08563737 0.09704258 0.75767444] [0.08563737 0.90295742 0.25767444] [0.58563737 0.59704258 0.75767444] [0.58563737 0.40295742 0.25767444] [0.23982283 0.84556317 0.6633389 ] [0.23982283 0.15443683 0.1633389 ] [0.73982283 0.34556317 0.6633389 ] [0.73982283 0.65443683 0.1633389 ] [0.58267759 0.09704321 0.75767447] [0.58267759 0.90295679 0.25767447] [0.08267759 0.59704321 0.75767447] [0.08267759 0.40295679 0.25767447] [0.55351337 0.91853267 0.97703 ] [0.55351337 0.08146733 0.47703 ] [0.05351337 0.41853267 0.97703 ] [0.05351337 0.58146733 0.47703 ] [0.36716544 0.99432093 0.79068213] [0.36716544 0.00567907 0.29068213] [0.86716544 0.49432093 0.79068213] [0.86716544 0.50567907 0.29068213] [0.2400834 0.65694309 0.66360006] [0.2400834 0.34305691 0.16360006] [0.7400834 0.15694309 0.66360006] [0.7400834 0.84305691 0.16360006]] cellpar = Cell([[5.284145082332579, -2.724476896357448e-19, -0.07508476289910201], [-5.718262624728253e-19, 8.484338685221791, 1.2313783200764626e-17], [-5.1721941360281125, 1.1567158350091932e-17, 7.953174234450944]]) forces = [[-8.89684326e-08 -5.52734457e-07 -8.70073699e-08] [-8.89684326e-08 5.52734457e-07 -8.70073699e-08] [-8.89684326e-08 -5.52734457e-07 -8.70073699e-08] [-8.89684326e-08 5.52734457e-07 -8.70073699e-08] [-1.17738035e-07 -2.67797767e-07 -1.87761873e-07] [-1.17738035e-07 2.67797767e-07 -1.87761873e-07] [-1.17738035e-07 -2.67797767e-07 -1.87761873e-07] [-1.17738035e-07 2.67797767e-07 -1.87761873e-07] [-5.10168931e-08 -4.13121673e-07 -3.82799721e-07] [-5.10168931e-08 4.13121673e-07 -3.82799721e-07] [-5.10168931e-08 -4.13121673e-07 -3.82799721e-07] [-5.10168931e-08 4.13121673e-07 -3.82799721e-07] [-7.83254134e-07 -2.19290910e-07 -3.79121074e-09] [-7.83254134e-07 2.19290910e-07 -3.79121074e-09] [-7.83254134e-07 -2.19290910e-07 -3.79121074e-09] [-7.83254134e-07 2.19290910e-07 -3.79121074e-09] [ 3.20921876e-07 -1.63529423e-06 -2.05333167e-07] [ 3.20921876e-07 1.63529423e-06 -2.05333167e-07] [ 3.20921876e-07 -1.63529423e-06 -2.05333167e-07] [ 3.20921876e-07 1.63529423e-06 -2.05333167e-07] [ 7.20055621e-07 2.01602187e-06 8.66693342e-07] [ 7.20055621e-07 -2.01602187e-06 8.66693342e-07] [ 7.20055621e-07 2.01602187e-06 8.66693342e-07] [ 7.20055621e-07 -2.01602187e-06 8.66693342e-07]] stress = [ 6.82073648e-08 -1.80997262e-08 9.08281205e-08 -1.47733415e-27 6.09237225e-09 6.67235903e-27] energy per atom = -19.383330323248227 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.20983688 0.94571931 0.96498489] [0.89350659 0.98749001 0.77349585] [0.52239508 0.03601722 0.12928255] [0.52600403 0.25646486 0.46760949] [0.5074734 0.45078718 0.49335795] [0.44564401 0.07746456 0.42079927]] spacegroup = 9 cell = [[7.0204, 0, 0], [0, 8.3069, 0], [0.91108441086996, 0, 5.4078903471011]] ========================================= Step Time Energy fmax BFGS: 0 12:00:23 -462.159081 3.3110 BFGS: 1 12:00:23 -463.473301 1.1651 BFGS: 2 12:00:23 -463.686351 0.9442 BFGS: 3 12:00:23 -463.806419 0.6749 BFGS: 4 12:00:23 -463.852238 0.4863 BFGS: 5 12:00:23 -463.871762 0.4112 BFGS: 6 12:00:23 -463.896972 0.3469 BFGS: 7 12:00:23 -463.928838 0.4775 BFGS: 8 12:00:23 -463.959843 0.4790 BFGS: 9 12:00:23 -463.992949 0.4243 BFGS: 10 12:00:23 -464.028291 0.3588 BFGS: 11 12:00:24 -464.060656 0.3316 BFGS: 12 12:00:24 -464.090929 0.3281 BFGS: 13 12:00:24 -464.121050 0.3130 BFGS: 14 12:00:24 -464.147628 0.2984 BFGS: 15 12:00:24 -464.175010 0.2954 BFGS: 16 12:00:24 -464.199793 0.2947 BFGS: 17 12:00:24 -464.221359 0.2932 BFGS: 18 12:00:24 -464.239296 0.2904 BFGS: 19 12:00:24 -464.256248 0.2867 BFGS: 20 12:00:24 -464.271556 0.2820 BFGS: 21 12:00:24 -464.283677 0.2760 BFGS: 22 12:00:24 -464.294771 0.2688 BFGS: 23 12:00:24 -464.305481 0.2605 BFGS: 24 12:00:24 -464.314836 0.2508 BFGS: 25 12:00:25 -464.323970 0.2414 BFGS: 26 12:00:25 -464.333633 0.2396 BFGS: 27 12:00:25 -464.342665 0.2352 BFGS: 28 12:00:25 -464.352469 0.2281 BFGS: 29 12:00:25 -464.363544 0.2367 BFGS: 30 12:00:25 -464.374751 0.2430 BFGS: 31 12:00:25 -464.388088 0.2418 BFGS: 32 12:00:25 -464.402145 0.2313 BFGS: 33 12:00:25 -464.418585 0.2082 BFGS: 34 12:00:25 -464.432404 0.1650 BFGS: 35 12:00:25 -464.444476 0.1388 BFGS: 36 12:00:25 -464.450944 0.1348 BFGS: 37 12:00:25 -464.462075 0.1209 BFGS: 38 12:00:25 -464.468439 0.1053 BFGS: 39 12:00:25 -464.476435 0.0995 BFGS: 40 12:00:25 -464.483013 0.1271 BFGS: 41 12:00:25 -464.487707 0.1401 BFGS: 42 12:00:25 -464.493410 0.1469 BFGS: 43 12:00:25 -464.497178 0.1495 BFGS: 44 12:00:25 -464.500366 0.1462 BFGS: 45 12:00:25 -464.503185 0.1343 BFGS: 46 12:00:25 -464.509171 0.1040 BFGS: 47 12:00:25 -464.513785 0.0837 BFGS: 48 12:00:25 -464.516675 0.0759 BFGS: 49 12:00:25 -464.518070 0.0514 BFGS: 50 12:00:25 -464.519188 0.0412 BFGS: 51 12:00:25 -464.519964 0.0344 BFGS: 52 12:00:25 -464.520996 0.0421 BFGS: 53 12:00:25 -464.521194 0.0463 BFGS: 54 12:00:25 -464.521469 0.0491 BFGS: 55 12:00:25 -464.521996 0.0501 BFGS: 56 12:00:25 -464.523463 0.0516 BFGS: 57 12:00:25 -464.525983 0.0727 BFGS: 58 12:00:25 -464.526797 0.0804 BFGS: 59 12:00:25 -464.528196 0.0691 BFGS: 60 12:00:25 -464.529544 0.0440 BFGS: 61 12:00:25 -464.531977 0.0381 BFGS: 62 12:00:25 -464.533341 0.0286 BFGS: 63 12:00:25 -464.533581 0.0183 BFGS: 64 12:00:25 -464.533651 0.0164 BFGS: 65 12:00:25 -464.533700 0.0157 BFGS: 66 12:00:25 -464.533766 0.0151 BFGS: 67 12:00:26 -464.533803 0.0185 BFGS: 68 12:00:26 -464.533953 0.0234 BFGS: 69 12:00:26 -464.534691 0.0210 BFGS: 70 12:00:26 -464.534880 0.0137 BFGS: 71 12:00:26 -464.534905 0.0091 BFGS: 72 12:00:26 -464.534920 0.0051 BFGS: 73 12:00:26 -464.534930 0.0040 BFGS: 74 12:00:26 -464.534952 0.0042 BFGS: 75 12:00:26 -464.534957 0.0041 BFGS: 76 12:00:26 -464.534958 0.0038 BFGS: 77 12:00:26 -464.534973 0.0034 BFGS: 78 12:00:26 -464.534973 0.0036 BFGS: 79 12:00:26 -464.534964 0.0044 BFGS: 80 12:00:26 -464.534965 0.0047 BFGS: 81 12:00:26 -464.534963 0.0034 BFGS: 82 12:00:26 -464.534989 0.0013 BFGS: 83 12:00:26 -464.534992 0.0005 BFGS: 84 12:00:26 -464.534985 0.0002 BFGS: 85 12:00:26 -464.534986 0.0001 BFGS: 86 12:00:26 -464.534995 0.0000 BFGS: 87 12:00:26 -464.535001 0.0000 BFGS: 88 12:00:26 -464.534994 0.0000 BFGS: 89 12:00:26 -464.534999 0.0000 BFGS: 90 12:00:26 -464.534994 0.0000 BFGS: 91 12:00:26 -464.534983 0.0000 BFGS: 92 12:00:26 -464.534993 0.0000 BFGS: 93 12:00:26 -464.534998 0.0000 BFGS: 94 12:00:26 -464.534992 0.0000 BFGS: 95 12:00:26 -464.534992 0.0000 BFGS: 96 12:00:26 -464.534999 0.0000 BFGS: 97 12:00:27 -464.534991 0.0000 BFGS: 98 12:00:27 -464.534996 0.0000 BFGS: 99 12:00:27 -464.534996 0.0000 BFGS: 100 12:00:27 -464.534988 0.0000 BFGS: 101 12:00:27 -464.534992 0.0000 BFGS: 102 12:00:27 -464.534997 0.0000 BFGS: 103 12:00:27 -464.534993 0.0000 BFGS: 104 12:00:27 -464.534996 0.0000 BFGS: 105 12:00:27 -464.534991 0.0000 BFGS: 106 12:00:27 -464.534996 0.0000 BFGS: 107 12:00:27 -464.534996 0.0000 BFGS: 108 12:00:27 -464.534989 0.0000 BFGS: 109 12:00:27 -464.534998 0.0000 BFGS: 110 12:00:27 -464.534995 0.0000 BFGS: 111 12:00:27 -464.534992 0.0000 BFGS: 112 12:00:27 -464.534991 0.0000 BFGS: 113 12:00:27 -464.534996 0.0000 BFGS: 114 12:00:27 -464.534993 0.0000 BFGS: 115 12:00:27 -464.534992 0.0000 BFGS: 116 12:00:27 -464.534995 0.0000 BFGS: 117 12:00:27 -464.534994 0.0000 BFGS: 118 12:00:27 -464.534993 0.0000 BFGS: 119 12:00:27 -464.534995 0.0000 BFGS: 120 12:00:27 -464.534992 0.0000 BFGS: 121 12:00:27 -464.534996 0.0000 BFGS: 122 12:00:27 -464.534996 0.0000 BFGS: 123 12:00:28 -464.534993 0.0000 BFGS: 124 12:00:28 -464.534996 0.0000 BFGS: 125 12:00:28 -464.534996 0.0000 BFGS: 126 12:00:28 -464.534995 0.0000 BFGS: 127 12:00:28 -464.534992 0.0000 BFGS: 128 12:00:28 -464.534995 0.0000 BFGS: 129 12:00:28 -464.534991 0.0000 BFGS: 130 12:00:28 -464.534995 0.0000 BFGS: 131 12:00:28 -464.534991 0.0000 BFGS: 132 12:00:28 -464.534995 0.0000 BFGS: 133 12:00:28 -464.534990 0.0000 BFGS: 134 12:00:28 -464.534992 0.0000 BFGS: 135 12:00:28 -464.534992 0.0000 BFGS: 136 12:00:28 -464.534993 0.0000 BFGS: 137 12:00:28 -464.534992 0.0000 BFGS: 138 12:00:28 -464.534988 0.0000 BFGS: 139 12:00:28 -464.534993 0.0000 BFGS: 140 12:00:28 -464.534991 0.0000 BFGS: 141 12:00:28 -464.534992 0.0000 BFGS: 142 12:00:28 -464.534989 0.0000 BFGS: 143 12:00:28 -464.534992 0.0000 BFGS: 144 12:00:28 -464.534995 0.0000 BFGS: 145 12:00:28 -464.534990 0.0000 BFGS: 146 12:00:28 -464.534995 0.0000 BFGS: 147 12:00:28 -464.534991 0.0000 BFGS: 148 12:00:28 -464.534989 0.0000 BFGS: 149 12:00:28 -464.534992 0.0000 BFGS: 150 12:00:28 -464.534990 0.0000 BFGS: 151 12:00:28 -464.534992 0.0000 BFGS: 152 12:00:28 -464.534993 0.0000 BFGS: 153 12:00:29 -464.534990 0.0000 BFGS: 154 12:00:29 -464.534993 0.0000 BFGS: 155 12:00:29 -464.534990 0.0000 BFGS: 156 12:00:29 -464.534990 0.0000 BFGS: 157 12:00:29 -464.534991 0.0000 BFGS: 158 12:00:29 -464.534993 0.0000 BFGS: 159 12:00:29 -464.534991 0.0000 BFGS: 160 12:00:29 -464.534992 0.0000 BFGS: 161 12:00:29 -464.534991 0.0000 BFGS: 162 12:00:29 -464.534993 0.0000 BFGS: 163 12:00:29 -464.534990 0.0000 BFGS: 164 12:00:29 -464.534992 0.0000 BFGS: 165 12:00:29 -464.534993 0.0000 BFGS: 166 12:00:29 -464.534987 0.0000 BFGS: 167 12:00:29 -464.534992 0.0000 BFGS: 168 12:00:29 -464.534987 0.0000 BFGS: 169 12:00:29 -464.534993 0.0000 BFGS: 170 12:00:29 -464.534991 0.0000 BFGS: 171 12:00:29 -464.534993 0.0000 BFGS: 172 12:00:29 -464.534987 0.0000 BFGS: 173 12:00:29 -464.534993 0.0000 BFGS: 174 12:00:29 -464.534991 0.0000 BFGS: 175 12:00:29 -464.534989 0.0000 BFGS: 176 12:00:29 -464.534990 0.0000 BFGS: 177 12:00:29 -464.534991 0.0000 BFGS: 178 12:00:29 -464.534992 0.0000 BFGS: 179 12:00:29 -464.534993 0.0000 BFGS: 180 12:00:29 -464.534991 0.0000 BFGS: 181 12:00:29 -464.534992 0.0000 BFGS: 182 12:00:29 -464.534992 0.0000 BFGS: 183 12:00:29 -464.534990 0.0000 BFGS: 184 12:00:29 -464.534988 0.0000 BFGS: 185 12:00:29 -464.534992 0.0000 BFGS: 186 12:00:30 -464.534987 0.0000 BFGS: 187 12:00:30 -464.534993 0.0000 BFGS: 188 12:00:30 -464.534992 0.0000 BFGS: 189 12:00:30 -464.534992 0.0000 BFGS: 190 12:00:30 -464.534991 0.0000 BFGS: 191 12:00:30 -464.534993 0.0000 BFGS: 192 12:00:30 -464.534987 0.0000 BFGS: 193 12:00:30 -464.534994 0.0000 BFGS: 194 12:00:30 -464.534990 0.0000 BFGS: 195 12:00:30 -464.534991 0.0000 BFGS: 196 12:00:30 -464.534991 0.0000 BFGS: 197 12:00:30 -464.534993 0.0000 BFGS: 198 12:00:30 -464.534990 0.0000 BFGS: 199 12:00:30 -464.534993 0.0000 BFGS: 200 12:00:30 -464.534989 0.0000 BFGS: 201 12:00:30 -464.534991 0.0000 BFGS: 202 12:00:30 -464.534992 0.0000 BFGS: 203 12:00:30 -464.534992 0.0000 BFGS: 204 12:00:30 -464.534991 0.0000 BFGS: 205 12:00:30 -464.534991 0.0000 BFGS: 206 12:00:30 -464.534992 0.0000 BFGS: 207 12:00:30 -464.534993 0.0000 BFGS: 208 12:00:30 -464.534992 0.0000 BFGS: 209 12:00:30 -464.534986 0.0000 BFGS: 210 12:00:30 -464.534993 0.0000 BFGS: 211 12:00:30 -464.534991 0.0000 BFGS: 212 12:00:30 -464.534989 0.0000 BFGS: 213 12:00:30 -464.534990 0.0000 BFGS: 214 12:00:31 -464.534993 0.0000 BFGS: 215 12:00:31 -464.534991 0.0000 BFGS: 216 12:00:31 -464.534992 0.0000 BFGS: 217 12:00:31 -464.534988 0.0000 BFGS: 218 12:00:31 -464.534992 0.0000 BFGS: 219 12:00:31 -464.534990 0.0000 BFGS: 220 12:00:31 -464.534993 0.0000 BFGS: 221 12:00:31 -464.534991 0.0000 BFGS: 222 12:00:31 -464.534992 0.0000 BFGS: 223 12:00:31 -464.534988 0.0000 BFGS: 224 12:00:31 -464.534992 0.0000 BFGS: 225 12:00:31 -464.534992 0.0000 BFGS: 226 12:00:31 -464.534992 0.0000 BFGS: 227 12:00:31 -464.534988 0.0000 BFGS: 228 12:00:31 -464.534990 0.0000 BFGS: 229 12:00:31 -464.534993 0.0000 BFGS: 230 12:00:31 -464.534987 0.0000 BFGS: 231 12:00:31 -464.534994 0.0000 BFGS: 232 12:00:31 -464.534991 0.0000 BFGS: 233 12:00:31 -464.534990 0.0000 BFGS: 234 12:00:31 -464.534989 0.0000 BFGS: 235 12:00:31 -464.534991 0.0000 BFGS: 236 12:00:31 -464.534992 0.0000 BFGS: 237 12:00:31 -464.534992 0.0000 BFGS: 238 12:00:31 -464.534992 0.0000 BFGS: 239 12:00:31 -464.534992 0.0000 BFGS: 240 12:00:31 -464.534991 0.0000 BFGS: 241 12:00:31 -464.534992 0.0000 BFGS: 242 12:00:31 -464.534988 0.0000 BFGS: 243 12:00:31 -464.534991 0.0000 BFGS: 244 12:00:31 -464.534992 0.0000 BFGS: 245 12:00:31 -464.534993 0.0000 BFGS: 246 12:00:31 -464.534992 0.0000 BFGS: 247 12:00:32 -464.534988 0.0000 BFGS: 248 12:00:32 -464.534990 0.0000 BFGS: 249 12:00:32 -464.534993 0.0000 BFGS: 250 12:00:32 -464.534991 0.0000 BFGS: 251 12:00:32 -464.534989 0.0000 BFGS: 252 12:00:32 -464.534991 0.0000 BFGS: 253 12:00:32 -464.534992 0.0000 BFGS: 254 12:00:32 -464.534992 0.0000 BFGS: 255 12:00:32 -464.534992 0.0000 BFGS: 256 12:00:32 -464.534991 0.0000 BFGS: 257 12:00:32 -464.534993 0.0000 BFGS: 258 12:00:32 -464.534991 0.0000 BFGS: 259 12:00:32 -464.534991 0.0000 BFGS: 260 12:00:32 -464.534989 0.0000 BFGS: 261 12:00:32 -464.534992 0.0000 BFGS: 262 12:00:32 -464.534988 0.0000 BFGS: 263 12:00:32 -464.534991 0.0000 BFGS: 264 12:00:32 -464.534992 0.0000 BFGS: 265 12:00:32 -464.534993 0.0000 BFGS: 266 12:00:32 -464.534992 0.0000 BFGS: 267 12:00:32 -464.534990 0.0000 BFGS: 268 12:00:32 -464.534991 0.0000 BFGS: 269 12:00:32 -464.534992 0.0000 BFGS: 270 12:00:32 -464.534991 0.0000 BFGS: 271 12:00:32 -464.534992 0.0000 BFGS: 272 12:00:32 -464.534992 0.0000 BFGS: 273 12:00:32 -464.534991 0.0000 BFGS: 274 12:00:32 -464.534989 0.0000 BFGS: 275 12:00:33 -464.534991 0.0000 BFGS: 276 12:00:33 -464.534992 0.0000 BFGS: 277 12:00:33 -464.534993 0.0000 BFGS: 278 12:00:33 -464.534991 0.0000 BFGS: 279 12:00:33 -464.534989 0.0000 BFGS: 280 12:00:33 -464.534990 0.0000 BFGS: 281 12:00:33 -464.534992 0.0000 BFGS: 282 12:00:33 -464.534992 0.0000 BFGS: 283 12:00:33 -464.534991 0.0000 BFGS: 284 12:00:33 -464.534993 0.0000 BFGS: 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12:04:31 -464.534992 0.0000 BFGS: 9922 12:04:31 -464.534993 0.0000 BFGS: 9923 12:04:31 -464.534991 0.0000 BFGS: 9924 12:04:31 -464.534992 0.0000 BFGS: 9925 12:04:31 -464.534988 0.0000 BFGS: 9926 12:04:31 -464.534992 0.0000 BFGS: 9927 12:04:31 -464.534991 0.0000 BFGS: 9928 12:04:31 -464.534993 0.0000 BFGS: 9929 12:04:31 -464.534991 0.0000 BFGS: 9930 12:04:31 -464.534993 0.0000 BFGS: 9931 12:04:31 -464.534990 0.0000 BFGS: 9932 12:04:31 -464.534989 0.0000 BFGS: 9933 12:04:31 -464.534992 0.0000 BFGS: 9934 12:04:31 -464.534992 0.0000 BFGS: 9935 12:04:31 -464.534991 0.0000 BFGS: 9936 12:04:31 -464.534989 0.0000 BFGS: 9937 12:04:31 -464.534991 0.0000 BFGS: 9938 12:04:31 -464.534993 0.0000 BFGS: 9939 12:04:31 -464.534991 0.0000 BFGS: 9940 12:04:31 -464.534990 0.0000 BFGS: 9941 12:04:31 -464.534992 0.0000 BFGS: 9942 12:04:31 -464.534991 0.0000 BFGS: 9943 12:04:31 -464.534991 0.0000 BFGS: 9944 12:04:31 -464.534993 0.0000 BFGS: 9945 12:04:31 -464.534988 0.0000 BFGS: 9946 12:04:31 -464.534992 0.0000 BFGS: 9947 12:04:31 -464.534991 0.0000 BFGS: 9948 12:04:31 -464.534992 0.0000 BFGS: 9949 12:04:31 -464.534992 0.0000 BFGS: 9950 12:04:31 -464.534989 0.0000 BFGS: 9951 12:04:31 -464.534991 0.0000 BFGS: 9952 12:04:31 -464.534992 0.0000 BFGS: 9953 12:04:31 -464.534991 0.0000 BFGS: 9954 12:04:32 -464.534992 0.0000 BFGS: 9955 12:04:32 -464.534986 0.0000 BFGS: 9956 12:04:32 -464.534994 0.0000 BFGS: 9957 12:04:32 -464.534990 0.0000 BFGS: 9958 12:04:32 -464.534991 0.0000 BFGS: 9959 12:04:32 -464.534988 0.0000 BFGS: 9960 12:04:32 -464.534991 0.0000 BFGS: 9961 12:04:32 -464.534993 0.0000 BFGS: 9962 12:04:32 -464.534992 0.0000 BFGS: 9963 12:04:32 -464.534991 0.0000 BFGS: 9964 12:04:32 -464.534987 0.0000 BFGS: 9965 12:04:32 -464.534991 0.0000 BFGS: 9966 12:04:32 -464.534993 0.0000 BFGS: 9967 12:04:32 -464.534990 0.0000 BFGS: 9968 12:04:32 -464.534994 0.0000 BFGS: 9969 12:04:32 -464.534991 0.0000 BFGS: 9970 12:04:32 -464.534988 0.0000 BFGS: 9971 12:04:32 -464.534991 0.0000 BFGS: 9972 12:04:32 -464.534993 0.0000 BFGS: 9973 12:04:32 -464.534992 0.0000 BFGS: 9974 12:04:32 -464.534992 0.0000 BFGS: 9975 12:04:32 -464.534987 0.0000 BFGS: 9976 12:04:32 -464.534988 0.0000 BFGS: 9977 12:04:32 -464.534994 0.0000 BFGS: 9978 12:04:32 -464.534992 0.0000 BFGS: 9979 12:04:32 -464.534988 0.0000 BFGS: 9980 12:04:32 -464.534992 0.0000 BFGS: 9981 12:04:32 -464.534991 0.0000 BFGS: 9982 12:04:32 -464.534993 0.0000 BFGS: 9983 12:04:32 -464.534991 0.0000 BFGS: 9984 12:04:32 -464.534993 0.0000 BFGS: 9985 12:04:32 -464.534987 0.0000 BFGS: 9986 12:04:32 -464.534994 0.0000 BFGS: 9987 12:04:32 -464.534992 0.0000 BFGS: 9988 12:04:32 -464.534991 0.0000 BFGS: 9989 12:04:32 -464.534992 0.0000 BFGS: 9990 12:04:32 -464.534992 0.0000 BFGS: 9991 12:04:32 -464.534991 0.0000 BFGS: 9992 12:04:32 -464.534992 0.0000 BFGS: 9993 12:04:32 -464.534989 0.0000 BFGS: 9994 12:04:32 -464.534991 0.0000 BFGS: 9995 12:04:33 -464.534992 0.0000 BFGS: 9996 12:04:33 -464.534991 0.0000 BFGS: 9997 12:04:33 -464.534990 0.0000 BFGS: 9998 12:04:33 -464.534994 0.0000 BFGS: 9999 12:04:33 -464.534991 0.0000 BFGS: 10000 12:04:33 -464.534993 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.40087568049202e-07 eV/Angstrom Maximum stress component: 1.9642612113126555e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.21080723 0.94586871 0.96468581] [0.21080723 0.05413129 0.46468581] [0.71080723 0.44586871 0.96468581] [0.71080723 0.55413129 0.46468581] [0.88729027 0.98327628 0.78621489] [0.88729027 0.01672372 0.28621489] [0.38729027 0.48327628 0.78621489] [0.38729027 0.51672372 0.28621489] [0.52393333 0.03774477 0.12084266] [0.52393333 0.96225523 0.62084266] [0.02393333 0.53774477 0.12084266] [0.02393333 0.46225523 0.62084266] [0.52458372 0.26100245 0.46484513] [0.52458372 0.73899755 0.96484513] [0.02458372 0.76100245 0.46484513] [0.02458372 0.23899755 0.96484513] [0.49101198 0.45426495 0.50477751] [0.49101198 0.54573505 0.00477751] [0.99101198 0.95426495 0.50477751] [0.99101198 0.04573505 0.00477751] [0.46723346 0.07606709 0.408164 ] [0.46723346 0.92393291 0.908164 ] [0.96723346 0.57606709 0.408164 ] [0.96723346 0.42393291 0.908164 ]] cellpar = Cell([[6.494027477148266, -4.303809622596007e-18, 0.2125657879661848], [-5.090833489653305e-18, 8.13735309620288, -6.417822654040984e-18], [1.0049829252911393, -4.725543218263412e-18, 5.539618777583892]]) forces = [[-1.21565547e-07 1.42161373e-08 -3.27605662e-08] [-1.21565547e-07 -1.42161373e-08 -3.27605662e-08] [-1.21565547e-07 1.42161373e-08 -3.27605662e-08] [-1.21565547e-07 -1.42161373e-08 -3.27605662e-08] [ 1.24403294e-07 1.33832523e-08 7.40189967e-08] [ 1.24403294e-07 -1.33832523e-08 7.40189967e-08] [ 1.24403294e-07 1.33832523e-08 7.40189967e-08] [ 1.24403294e-07 -1.33832523e-08 7.40189967e-08] [ 5.43698618e-08 1.40087568e-07 1.55936962e-08] [ 5.43698618e-08 -1.40087568e-07 1.55936962e-08] [ 5.43698618e-08 1.40087568e-07 1.55936962e-08] [ 5.43698618e-08 -1.40087568e-07 1.55936962e-08] [-5.01850762e-08 1.32897400e-07 -1.04718525e-08] [-5.01850762e-08 -1.32897400e-07 -1.04718525e-08] [-5.01850762e-08 1.32897400e-07 -1.04718525e-08] [-5.01850762e-08 -1.32897400e-07 -1.04718525e-08] [-9.77817688e-09 6.58438121e-08 3.31262059e-08] [-9.77817688e-09 -6.58438121e-08 3.31262059e-08] [-9.77817688e-09 6.58438121e-08 3.31262059e-08] [-9.77817688e-09 -6.58438121e-08 3.31262059e-08] [ 2.75564496e-09 -9.46725499e-09 -7.95064789e-08] [ 2.75564496e-09 9.46725499e-09 -7.95064789e-08] [ 2.75564496e-09 -9.46725499e-09 -7.95064789e-08] [ 2.75564496e-09 9.46725499e-09 -7.95064789e-08]] stress = [1.96426121e-08 8.21956633e-11 6.70828791e-09 6.13785668e-27 9.14725951e-09 1.27648290e-26] energy per atom = -19.35562472019067 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC24_9_4a_2a, while relaxed is A2B_oC24_36_2ab_2a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1