element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP12_1_8a_4a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['4.8148', '1.0090554', '1.2337792', '90.6769', '93.4213', '104.9604', '0.83444658', '0.74316558', '0.34789913', '0.31031066', '0.56129773', '0.4409883', '0.2622917', '0.99750129', '0.65820089', '0.99658833', '0.21559092', '0.17096706', '0.70388831', '0.8997527', '0.88210274', '0.49799755', '0.35970518', '0.017010708', '0.18151059', '0.74077863', '0.040367867', '0.83099114', '0.40874711', '0.68029927', '0.92167637', '0.88407129', '0.10373225', '0.054298238', '0.67769524', '0.55407388', '0.27578218', '0.47620465', '0.16974965', '0.57041835', '0.17076969', '0.80067824'] Parameter values for parameter set 1: ['5.8657', '1.2285831', '0.88604941', '90.2824', '90.3358', '89.1585', '0.41459729', '0.0082198577', '0.029490745', '0.58625089', '0.9918205', '0.50884854', '0.012148495', '0.77078629', '0.28170374', '0.98828716', '0.22919128', '0.78031836', '0.20125141', '0.28788392', '0.28417671', '0.79932241', '0.71162227', '0.78413436', '0.20658201', '0.70532472', '0.78417706', '0.79242869', '0.29549605', '0.27851723', '0.99595039', '0.34010478', '0.50398068', '0.0044277995', '0.65861506', '0.0050105426', '0.0019353736', '0.66366922', '0.56105863', '0.99681808', '0.33726605', '0.060483403'] Parameter values for parameter set 2: ['5.1347', '0.82078797', '1.4132666', '85.4688', '90.8162', '94.3029', '0.26152311', '0.036363248', '0.47375313', '0.31276043', '0.7767732', '0.35014332', '0.91432073', '0.44746606', '0.523864', '0.48075394', '0.4523015', '0.75993705', '0.72084256', '0.97188126', '0.73971897', '0.69888876', '0.71358261', '0.064416172', '0.076492034', '0.34730142', '0.1688373', '0.21668388', '0.85548518', '0.93675313', '0.9768157', '0.5784031', '0.99226111', '0.50670267', '0.76834979', '0.87917566', '0.15030203', '0.39754504', '0.38406876', '0.78917417', '0.35432758', '0.72707139'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.83444658 0.74316558 0.34789913] [0.31031066 0.56129773 0.4409883 ] [0.2622917 0.99750129 0.65820089] [0.99658833 0.21559092 0.17096706] [0.70388831 0.8997527 0.88210274] [0.49799755 0.35970518 0.01701071] [0.18151059 0.74077863 0.04036787] [0.83099114 0.40874711 0.68029927] [0.92167637 0.88407129 0.10373225] [0.05429824 0.67769524 0.55407388] [0.27578218 0.47620465 0.16974965] [0.57041835 0.17076969 0.80067824]] spacegroup = 1 cell = [[4.8148, 0, 0], [-1.2542026807833, 4.6937219981073, 0], [-0.35450804425506, -0.16736884359099, 5.9274500315695]] ========================================= Step Time Energy fmax BFGS: 0 16:03:11 -161.633891 2.918410 BFGS: 1 16:03:11 -162.105773 1.235713 BFGS: 2 16:03:11 -162.253351 0.712322 BFGS: 3 16:03:11 -162.276376 0.400165 BFGS: 4 16:03:11 -162.294874 0.330013 BFGS: 5 16:03:11 -162.304984 0.273634 BFGS: 6 16:03:11 -162.317886 0.319886 BFGS: 7 16:03:11 -162.328334 0.344571 BFGS: 8 16:03:11 -162.340838 0.356961 BFGS: 9 16:03:11 -162.351820 0.320235 BFGS: 10 16:03:11 -162.361656 0.268251 BFGS: 11 16:03:11 -162.370523 0.279098 BFGS: 12 16:03:11 -162.379444 0.290534 BFGS: 13 16:03:11 -162.392516 0.313262 BFGS: 14 16:03:11 -162.409322 0.470571 BFGS: 15 16:03:11 -162.429638 0.533751 BFGS: 16 16:03:11 -162.452946 0.509699 BFGS: 17 16:03:11 -162.478586 0.495084 BFGS: 18 16:03:11 -162.505795 0.524734 BFGS: 19 16:03:11 -162.534705 0.531982 BFGS: 20 16:03:11 -162.564555 0.529923 BFGS: 21 16:03:11 -162.600063 0.565514 BFGS: 22 16:03:11 -162.635809 0.671266 BFGS: 23 16:03:11 -162.673466 0.772031 BFGS: 24 16:03:11 -162.713933 0.862573 BFGS: 25 16:03:11 -162.757248 0.942512 BFGS: 26 16:03:12 -162.801261 1.006388 BFGS: 27 16:03:12 -162.850538 1.058030 BFGS: 28 16:03:12 -162.893342 1.080672 BFGS: 29 16:03:12 -162.948505 1.094415 BFGS: 30 16:03:12 -162.996869 1.067067 BFGS: 31 16:03:12 -163.058289 0.984857 BFGS: 32 16:03:12 -163.120604 0.821170 BFGS: 33 16:03:12 -163.187861 0.540860 BFGS: 34 16:03:12 -163.228201 0.590083 BFGS: 35 16:03:12 -163.253075 0.586844 BFGS: 36 16:03:12 -163.272998 0.513491 BFGS: 37 16:03:12 -163.295261 0.448114 BFGS: 38 16:03:12 -163.326699 0.514614 BFGS: 39 16:03:12 -163.357007 0.529879 BFGS: 40 16:03:12 -163.387679 0.513672 BFGS: 41 16:03:12 -163.418665 0.511876 BFGS: 42 16:03:12 -163.448894 0.569553 BFGS: 43 16:03:12 -163.478804 0.608337 BFGS: 44 16:03:12 -163.507335 0.628714 BFGS: 45 16:03:12 -163.535729 0.631884 BFGS: 46 16:03:12 -163.562449 0.617791 BFGS: 47 16:03:12 -163.589156 0.588239 BFGS: 48 16:03:12 -163.613039 0.544194 BFGS: 49 16:03:12 -163.634409 0.485551 BFGS: 50 16:03:12 -163.654144 0.413815 BFGS: 51 16:03:12 -163.672655 0.331816 BFGS: 52 16:03:12 -163.689285 0.357703 BFGS: 53 16:03:12 -163.705250 0.380568 BFGS: 54 16:03:12 -163.721699 0.374782 BFGS: 55 16:03:12 -163.739324 0.376943 BFGS: 56 16:03:12 -163.757755 0.378063 BFGS: 57 16:03:12 -163.778421 0.367303 BFGS: 58 16:03:12 -163.793375 0.365157 BFGS: 59 16:03:12 -163.810994 0.311294 BFGS: 60 16:03:12 -163.821957 0.245837 BFGS: 61 16:03:12 -163.831029 0.214890 BFGS: 62 16:03:12 -163.838341 0.177686 BFGS: 63 16:03:12 -163.843048 0.164115 BFGS: 64 16:03:12 -163.846232 0.124916 BFGS: 65 16:03:12 -163.848558 0.115852 BFGS: 66 16:03:12 -163.849900 0.113352 BFGS: 67 16:03:12 -163.850461 0.078387 BFGS: 68 16:03:12 -163.851457 0.091322 BFGS: 69 16:03:12 -163.852553 0.082299 BFGS: 70 16:03:12 -163.854050 0.082503 BFGS: 71 16:03:12 -163.854555 0.077400 BFGS: 72 16:03:12 -163.854454 0.050845 BFGS: 73 16:03:12 -163.854621 0.046205 BFGS: 74 16:03:12 -163.854632 0.046161 BFGS: 75 16:03:12 -163.854753 0.048603 BFGS: 76 16:03:12 -163.854987 0.044419 BFGS: 77 16:03:12 -163.855211 0.033999 BFGS: 78 16:03:12 -163.855556 0.041379 BFGS: 79 16:03:12 -163.855575 0.035961 BFGS: 80 16:03:12 -163.855652 0.023591 BFGS: 81 16:03:12 -163.855716 0.013179 BFGS: 82 16:03:12 -163.855674 0.020060 BFGS: 83 16:03:12 -163.855793 0.022504 BFGS: 84 16:03:12 -163.855936 0.020408 BFGS: 85 16:03:12 -163.856330 0.016947 BFGS: 86 16:03:12 -163.856367 0.013071 BFGS: 87 16:03:12 -163.856023 0.012720 BFGS: 88 16:03:12 -163.856041 0.010720 BFGS: 89 16:03:12 -163.855961 0.007178 BFGS: 90 16:03:12 -163.855970 0.004490 BFGS: 91 16:03:12 -163.855891 0.003996 BFGS: 92 16:03:12 -163.855891 0.003124 BFGS: 93 16:03:12 -163.855891 0.002744 BFGS: 94 16:03:12 -163.855892 0.002466 BFGS: 95 16:03:12 -163.855894 0.002224 BFGS: 96 16:03:12 -163.855893 0.002536 BFGS: 97 16:03:12 -163.855894 0.002702 BFGS: 98 16:03:12 -163.855891 0.002166 BFGS: 99 16:03:12 -163.855892 0.001930 BFGS: 100 16:03:12 -163.855892 0.001511 BFGS: 101 16:03:12 -163.855891 0.000934 BFGS: 102 16:03:12 -163.855892 0.000804 BFGS: 103 16:03:12 -163.855892 0.000607 BFGS: 104 16:03:12 -163.855894 0.000409 BFGS: 105 16:03:12 -163.855891 0.000397 BFGS: 106 16:03:12 -163.855892 0.000372 BFGS: 107 16:03:12 -163.855895 0.000427 BFGS: 108 16:03:12 -163.855892 0.000495 BFGS: 109 16:03:12 -163.855893 0.000392 BFGS: 110 16:03:12 -163.855893 0.000327 BFGS: 111 16:03:12 -163.855894 0.000274 BFGS: 112 16:03:12 -163.855893 0.000202 BFGS: 113 16:03:12 -163.855892 0.000183 BFGS: 114 16:03:12 -163.855894 0.000171 BFGS: 115 16:03:12 -163.855893 0.000177 BFGS: 116 16:03:12 -163.855892 0.000216 BFGS: 117 16:03:12 -163.855891 0.000183 BFGS: 118 16:03:12 -163.855892 0.000117 BFGS: 119 16:03:12 -163.855892 0.000064 BFGS: 120 16:03:12 -163.855892 0.000092 BFGS: 121 16:03:12 -163.855892 0.001504 BFGS: 122 16:03:12 -163.855892 0.000083 BFGS: 123 16:03:12 -163.855892 0.000047 BFGS: 124 16:03:12 -163.855892 0.000042 BFGS: 125 16:03:12 -163.855894 0.000053 BFGS: 126 16:03:12 -163.855892 0.000071 BFGS: 127 16:03:12 -163.855894 0.000057 BFGS: 128 16:03:12 -163.855893 0.000030 BFGS: 129 16:03:12 -163.855892 0.000014 BFGS: 130 16:03:12 -163.855893 0.000008 BFGS: 131 16:03:12 -163.855894 0.000005 BFGS: 132 16:03:12 -163.855892 0.000003 BFGS: 133 16:03:12 -163.855892 0.000004 BFGS: 134 16:03:12 -163.855894 0.000004 BFGS: 135 16:03:12 -163.855893 0.000004 BFGS: 136 16:03:12 -163.855893 0.000003 BFGS: 137 16:03:12 -163.855893 0.000003 BFGS: 138 16:03:12 -163.855891 0.000003 BFGS: 139 16:03:12 -163.855893 0.000002 BFGS: 140 16:03:12 -163.855893 0.000001 BFGS: 141 16:03:12 -163.855895 0.000003 BFGS: 142 16:03:12 -163.855893 0.000001 BFGS: 143 16:03:12 -163.855893 0.000001 BFGS: 144 16:03:12 -163.855893 0.000000 BFGS: 145 16:03:12 -163.855892 0.000001 BFGS: 146 16:03:12 -163.855893 0.000000 BFGS: 147 16:03:12 -163.855892 0.000000 BFGS: 148 16:03:12 -163.855894 0.000001 BFGS: 149 16:03:12 -163.855894 0.000000 BFGS: 150 16:03:12 -163.855892 0.000000 BFGS: 151 16:03:12 -163.855891 0.000000 BFGS: 152 16:03:12 -163.855894 0.000001 BFGS: 153 16:03:12 -163.855894 0.000055 BFGS: 154 16:03:12 -163.855894 0.000005 BFGS: 155 16:03:12 -163.855892 0.000007 BFGS: 156 16:03:12 -163.855894 0.000001 BFGS: 157 16:03:12 -163.855895 0.000055 BFGS: 158 16:03:12 -163.855892 0.000002 BFGS: 159 16:03:12 -163.855894 0.000001 BFGS: 160 16:03:12 -163.855894 0.000000 BFGS: 161 16:03:12 -163.855894 0.000000 BFGS: 162 16:03:12 -163.855895 0.000000 BFGS: 163 16:03:12 -163.855894 0.000000 BFGS: 164 16:03:12 -163.855895 0.000000 BFGS: 165 16:03:12 -163.855893 0.000000 BFGS: 166 16:03:12 -163.855897 0.000055 BFGS: 167 16:03:12 -163.855892 0.000001 BFGS: 168 16:03:12 -163.855895 0.000001 BFGS: 169 16:03:12 -163.855894 0.000001 BFGS: 170 16:03:12 -163.855894 0.000001 BFGS: 171 16:03:12 -163.855894 0.000000 BFGS: 172 16:03:12 -163.855894 0.000001 BFGS: 173 16:03:12 -163.855893 0.000001 BFGS: 174 16:03:12 -163.855895 0.000000 BFGS: 175 16:03:12 -163.855896 0.000055 BFGS: 176 16:03:12 -163.855893 0.000001 BFGS: 177 16:03:12 -163.855893 0.000001 BFGS: 178 16:03:12 -163.855892 0.000001 BFGS: 179 16:03:12 -163.855892 0.000001 BFGS: 180 16:03:12 -163.855892 0.000001 BFGS: 181 16:03:12 -163.855893 0.000001 BFGS: 182 16:03:12 -163.855893 0.000001 BFGS: 183 16:03:12 -163.855893 0.000001 BFGS: 184 16:03:12 -163.855893 0.000001 BFGS: 185 16:03:12 -163.855893 0.000001 BFGS: 186 16:03:12 -163.855891 0.000001 BFGS: 187 16:03:12 -163.855892 0.000001 BFGS: 188 16:03:12 -163.855892 0.000001 BFGS: 189 16:03:12 -163.855893 0.000001 BFGS: 190 16:03:12 -163.855894 0.000001 BFGS: 191 16:03:12 -163.855892 0.000001 BFGS: 192 16:03:12 -163.855893 0.000001 BFGS: 193 16:03:12 -163.855893 0.000001 BFGS: 194 16:03:12 -163.855893 0.000001 BFGS: 195 16:03:12 -163.855893 0.000001 BFGS: 196 16:03:12 -163.855893 0.000001 BFGS: 197 16:03:12 -163.855894 0.000001 BFGS: 198 16:03:12 -163.855894 0.000001 BFGS: 199 16:03:12 -163.855894 0.000001 BFGS: 200 16:03:12 -163.855894 0.000001 BFGS: 201 16:03:12 -163.855893 0.000001 BFGS: 202 16:03:12 -163.855895 0.000055 BFGS: 203 16:03:12 -163.855893 0.000001 BFGS: 204 16:03:12 -163.855895 0.000055 BFGS: 205 16:03:12 -163.855893 0.000019 BFGS: 206 16:03:13 -163.855890 0.000002 BFGS: 207 16:03:13 -163.855892 0.000001 BFGS: 208 16:03:13 -163.855892 0.000001 BFGS: 209 16:03:13 -163.855893 0.000001 BFGS: 210 16:03:13 -163.855893 0.000001 BFGS: 211 16:03:13 -163.855893 0.000001 BFGS: 212 16:03:13 -163.855892 0.000001 BFGS: 213 16:03:13 -163.855893 0.000001 BFGS: 214 16:03:13 -163.855893 0.000001 BFGS: 215 16:03:13 -163.855893 0.000001 BFGS: 216 16:03:13 -163.855893 0.000001 BFGS: 217 16:03:13 -163.855892 0.000001 BFGS: 218 16:03:13 -163.855893 0.000001 BFGS: 219 16:03:13 -163.855894 0.000001 BFGS: 220 16:03:13 -163.855893 0.000001 BFGS: 221 16:03:13 -163.855893 0.000001 BFGS: 222 16:03:13 -163.855893 0.000001 BFGS: 223 16:03:13 -163.855892 0.000001 BFGS: 224 16:03:13 -163.855893 0.000001 BFGS: 225 16:03:13 -163.855893 0.000001 BFGS: 226 16:03:13 -163.855893 0.000001 BFGS: 227 16:03:13 -163.855893 0.000001 BFGS: 228 16:03:13 -163.855893 0.000001 BFGS: 229 16:03:13 -163.855893 0.000001 BFGS: 230 16:03:13 -163.855893 0.000001 BFGS: 231 16:03:13 -163.855893 0.000001 BFGS: 232 16:03:13 -163.855893 0.000001 BFGS: 233 16:03:13 -163.855891 0.000001 BFGS: 234 16:03:13 -163.855893 0.000001 BFGS: 235 16:03:13 -163.855894 0.000001 BFGS: 236 16:03:13 -163.855893 0.000001 BFGS: 237 16:03:13 -163.855893 0.000001 BFGS: 238 16:03:13 -163.855894 0.000001 BFGS: 239 16:03:13 -163.855892 0.000001 BFGS: 240 16:03:13 -163.855893 0.000001 BFGS: 241 16:03:13 -163.855893 0.000001 BFGS: 242 16:03:13 -163.855893 0.000001 BFGS: 243 16:03:13 -163.855893 0.000001 BFGS: 244 16:03:13 -163.855893 0.000001 BFGS: 245 16:03:13 -163.855893 0.000001 BFGS: 246 16:03:13 -163.855893 0.000001 BFGS: 247 16:03:13 -163.855893 0.000001 BFGS: 248 16:03:13 -163.855893 0.000001 BFGS: 249 16:03:13 -163.855892 0.000001 BFGS: 250 16:03:13 -163.855893 0.000001 BFGS: 251 16:03:13 -163.855893 0.000001 BFGS: 252 16:03:13 -163.855893 0.000001 BFGS: 253 16:03:13 -163.855893 0.000001 BFGS: 254 16:03:13 -163.855894 0.000001 BFGS: 255 16:03:13 -163.855894 0.000001 BFGS: 256 16:03:13 -163.855893 0.000001 BFGS: 257 16:03:13 -163.855893 0.000001 BFGS: 258 16:03:13 -163.855894 0.000001 BFGS: 259 16:03:13 -163.855894 0.000001 BFGS: 260 16:03:13 -163.855893 0.000001 BFGS: 261 16:03:13 -163.855894 0.000001 BFGS: 262 16:03:13 -163.855893 0.000001 BFGS: 263 16:03:13 -163.855893 0.000001 BFGS: 264 16:03:13 -163.855894 0.000001 BFGS: 265 16:03:13 -163.855894 0.000001 BFGS: 266 16:03:13 -163.855894 0.000001 BFGS: 267 16:03:13 -163.855895 0.000055 BFGS: 268 16:03:13 -163.855892 0.000002 BFGS: 269 16:03:13 -163.855894 0.000001 BFGS: 270 16:03:13 -163.855896 0.000055 BFGS: 271 16:03:13 -163.855891 0.000002 BFGS: 272 16:03:13 -163.855894 0.000001 BFGS: 273 16:03:13 -163.855893 0.000001 BFGS: 274 16:03:13 -163.855893 0.000001 BFGS: 275 16:03:13 -163.855893 0.000001 BFGS: 276 16:03:13 -163.855893 0.000001 BFGS: 277 16:03:13 -163.855893 0.000001 BFGS: 278 16:03:13 -163.855895 0.000055 BFGS: 279 16:03:13 -163.855892 0.000001 BFGS: 280 16:03:13 -163.855894 0.000001 BFGS: 281 16:03:13 -163.855893 0.000001 BFGS: 282 16:03:13 -163.855893 0.000001 BFGS: 283 16:03:13 -163.855893 0.000001 BFGS: 284 16:03:13 -163.855893 0.000001 BFGS: 285 16:03:13 -163.855893 0.000001 BFGS: 286 16:03:13 -163.855894 0.000001 BFGS: 287 16:03:13 -163.855893 0.000001 BFGS: 288 16:03:13 -163.855894 0.000001 BFGS: 289 16:03:13 -163.855894 0.000001 BFGS: 290 16:03:13 -163.855894 0.000001 BFGS: 291 16:03:13 -163.855895 0.000055 BFGS: 292 16:03:13 -163.855892 0.000001 BFGS: 293 16:03:13 -163.855895 0.000055 BFGS: 294 16:03:13 -163.855891 0.000004 BFGS: 295 16:03:13 -163.855893 0.000001 BFGS: 296 16:03:13 -163.855894 0.000001 BFGS: 297 16:03:13 -163.855894 0.000001 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9782 16:06:23 -163.855891 0.000002 BFGS: 9783 16:06:23 -163.855891 0.000002 BFGS: 9784 16:06:23 -163.855891 0.000002 BFGS: 9785 16:06:23 -163.855891 0.000002 BFGS: 9786 16:06:23 -163.855891 0.000002 BFGS: 9787 16:06:23 -163.855890 0.000002 BFGS: 9788 16:06:23 -163.855891 0.000002 BFGS: 9789 16:06:24 -163.855890 0.000002 BFGS: 9790 16:06:24 -163.855891 0.000002 BFGS: 9791 16:06:24 -163.855891 0.000002 BFGS: 9792 16:06:24 -163.855891 0.000002 BFGS: 9793 16:06:24 -163.855891 0.000002 BFGS: 9794 16:06:24 -163.855891 0.000002 BFGS: 9795 16:06:24 -163.855890 0.000002 BFGS: 9796 16:06:24 -163.855891 0.000002 BFGS: 9797 16:06:24 -163.855890 0.000002 BFGS: 9798 16:06:24 -163.855891 0.000002 BFGS: 9799 16:06:24 -163.855890 0.000002 BFGS: 9800 16:06:24 -163.855891 0.000002 BFGS: 9801 16:06:24 -163.855890 0.000002 BFGS: 9802 16:06:24 -163.855891 0.000002 BFGS: 9803 16:06:24 -163.855891 0.000002 BFGS: 9804 16:06:24 -163.855891 0.000002 BFGS: 9805 16:06:24 -163.855890 0.000002 BFGS: 9806 16:06:24 -163.855893 0.000053 BFGS: 9807 16:06:24 -163.855891 0.000002 BFGS: 9808 16:06:24 -163.855891 0.000002 BFGS: 9809 16:06:24 -163.855890 0.000002 BFGS: 9810 16:06:24 -163.855891 0.000002 BFGS: 9811 16:06:24 -163.855890 0.000002 BFGS: 9812 16:06:24 -163.855891 0.000002 BFGS: 9813 16:06:24 -163.855890 0.000002 BFGS: 9814 16:06:24 -163.855893 0.000053 BFGS: 9815 16:06:24 -163.855890 0.000002 BFGS: 9816 16:06:24 -163.855892 0.000002 BFGS: 9817 16:06:24 -163.855890 0.000002 BFGS: 9818 16:06:24 -163.855891 0.000002 BFGS: 9819 16:06:24 -163.855890 0.000002 BFGS: 9820 16:06:24 -163.855891 0.000002 BFGS: 9821 16:06:24 -163.855890 0.000002 BFGS: 9822 16:06:24 -163.855892 0.000002 BFGS: 9823 16:06:24 -163.855891 0.000002 BFGS: 9824 16:06:24 -163.855891 0.000002 BFGS: 9825 16:06:24 -163.855890 0.000002 BFGS: 9826 16:06:24 -163.855892 0.000002 BFGS: 9827 16:06:24 -163.855889 0.000002 BFGS: 9828 16:06:24 -163.855892 0.000002 BFGS: 9829 16:06:24 -163.855889 0.000002 BFGS: 9830 16:06:24 -163.855891 0.000002 BFGS: 9831 16:06:24 -163.855890 0.000002 BFGS: 9832 16:06:24 -163.855891 0.000002 BFGS: 9833 16:06:24 -163.855890 0.000002 BFGS: 9834 16:06:24 -163.855891 0.000002 BFGS: 9835 16:06:24 -163.855890 0.000002 BFGS: 9836 16:06:24 -163.855891 0.000002 BFGS: 9837 16:06:24 -163.855890 0.000002 BFGS: 9838 16:06:24 -163.855892 0.000002 BFGS: 9839 16:06:24 -163.855890 0.000002 BFGS: 9840 16:06:24 -163.855893 0.000053 BFGS: 9841 16:06:24 -163.855892 0.000053 BFGS: 9842 16:06:24 -163.855892 0.000002 BFGS: 9843 16:06:24 -163.855890 0.000002 BFGS: 9844 16:06:24 -163.855891 0.000002 BFGS: 9845 16:06:24 -163.855890 0.000002 BFGS: 9846 16:06:24 -163.855892 0.000002 BFGS: 9847 16:06:24 -163.855889 0.000002 BFGS: 9848 16:06:24 -163.855892 0.000002 BFGS: 9849 16:06:24 -163.855890 0.000002 BFGS: 9850 16:06:24 -163.855891 0.000002 BFGS: 9851 16:06:24 -163.855890 0.000002 BFGS: 9852 16:06:24 -163.855891 0.000002 BFGS: 9853 16:06:24 -163.855890 0.000002 BFGS: 9854 16:06:24 -163.855892 0.000002 BFGS: 9855 16:06:24 -163.855891 0.000053 BFGS: 9856 16:06:24 -163.855892 0.000002 BFGS: 9857 16:06:24 -163.855890 0.000002 BFGS: 9858 16:06:24 -163.855892 0.000002 BFGS: 9859 16:06:24 -163.855891 0.000053 BFGS: 9860 16:06:24 -163.855892 0.000002 BFGS: 9861 16:06:24 -163.855891 0.000002 BFGS: 9862 16:06:24 -163.855891 0.000002 BFGS: 9863 16:06:24 -163.855890 0.000002 BFGS: 9864 16:06:24 -163.855893 0.000053 BFGS: 9865 16:06:24 -163.855891 0.000002 BFGS: 9866 16:06:24 -163.855891 0.000002 BFGS: 9867 16:06:24 -163.855890 0.000002 BFGS: 9868 16:06:24 -163.855893 0.000053 BFGS: 9869 16:06:24 -163.855890 0.000002 BFGS: 9870 16:06:24 -163.855891 0.000002 BFGS: 9871 16:06:25 -163.855890 0.000002 BFGS: 9872 16:06:25 -163.855893 0.000053 BFGS: 9873 16:06:25 -163.855890 0.000002 BFGS: 9874 16:06:25 -163.855891 0.000002 BFGS: 9875 16:06:25 -163.855890 0.000002 BFGS: 9876 16:06:25 -163.855891 0.000002 BFGS: 9877 16:06:25 -163.855890 0.000002 BFGS: 9878 16:06:25 -163.855892 0.000002 BFGS: 9879 16:06:25 -163.855889 0.000002 BFGS: 9880 16:06:25 -163.855893 0.000053 BFGS: 9881 16:06:25 -163.855891 0.000002 BFGS: 9882 16:06:25 -163.855891 0.000002 BFGS: 9883 16:06:25 -163.855890 0.000002 BFGS: 9884 16:06:25 -163.855891 0.000002 BFGS: 9885 16:06:25 -163.855890 0.000002 BFGS: 9886 16:06:25 -163.855893 0.000053 BFGS: 9887 16:06:25 -163.855891 0.000002 BFGS: 9888 16:06:25 -163.855891 0.000002 BFGS: 9889 16:06:25 -163.855891 0.000002 BFGS: 9890 16:06:25 -163.855893 0.000053 BFGS: 9891 16:06:25 -163.855891 0.000002 BFGS: 9892 16:06:25 -163.855891 0.000002 BFGS: 9893 16:06:25 -163.855891 0.000002 BFGS: 9894 16:06:25 -163.855891 0.000002 BFGS: 9895 16:06:25 -163.855890 0.000002 BFGS: 9896 16:06:25 -163.855892 0.000002 BFGS: 9897 16:06:25 -163.855890 0.000002 BFGS: 9898 16:06:25 -163.855891 0.000002 BFGS: 9899 16:06:25 -163.855890 0.000002 BFGS: 9900 16:06:25 -163.855891 0.000002 BFGS: 9901 16:06:25 -163.855890 0.000002 BFGS: 9902 16:06:25 -163.855891 0.000002 BFGS: 9903 16:06:25 -163.855890 0.000002 BFGS: 9904 16:06:25 -163.855891 0.000002 BFGS: 9905 16:06:25 -163.855890 0.000002 BFGS: 9906 16:06:25 -163.855891 0.000002 BFGS: 9907 16:06:25 -163.855891 0.000002 BFGS: 9908 16:06:25 -163.855891 0.000002 BFGS: 9909 16:06:25 -163.855890 0.000002 BFGS: 9910 16:06:25 -163.855892 0.000002 BFGS: 9911 16:06:25 -163.855890 0.000002 BFGS: 9912 16:06:25 -163.855892 0.000002 BFGS: 9913 16:06:25 -163.855890 0.000002 BFGS: 9914 16:06:25 -163.855891 0.000002 BFGS: 9915 16:06:25 -163.855891 0.000002 BFGS: 9916 16:06:25 -163.855891 0.000002 BFGS: 9917 16:06:25 -163.855890 0.000002 BFGS: 9918 16:06:25 -163.855891 0.000002 BFGS: 9919 16:06:25 -163.855892 0.000053 BFGS: 9920 16:06:25 -163.855891 0.000002 BFGS: 9921 16:06:25 -163.855891 0.000002 BFGS: 9922 16:06:25 -163.855891 0.000002 BFGS: 9923 16:06:25 -163.855891 0.000002 BFGS: 9924 16:06:25 -163.855890 0.000002 BFGS: 9925 16:06:25 -163.855891 0.000002 BFGS: 9926 16:06:25 -163.855890 0.000002 BFGS: 9927 16:06:25 -163.855891 0.000002 BFGS: 9928 16:06:25 -163.855890 0.000002 BFGS: 9929 16:06:25 -163.855891 0.000002 BFGS: 9930 16:06:25 -163.855892 0.000002 BFGS: 9931 16:06:25 -163.855890 0.000002 BFGS: 9932 16:06:25 -163.855892 0.000002 BFGS: 9933 16:06:25 -163.855890 0.000002 BFGS: 9934 16:06:25 -163.855894 0.000053 BFGS: 9935 16:06:25 -163.855890 0.000002 BFGS: 9936 16:06:25 -163.855893 0.000002 BFGS: 9937 16:06:25 -163.855890 0.000002 BFGS: 9938 16:06:25 -163.855893 0.000002 BFGS: 9939 16:06:25 -163.855890 0.000002 BFGS: 9940 16:06:25 -163.855892 0.000002 BFGS: 9941 16:06:25 -163.855890 0.000002 BFGS: 9942 16:06:25 -163.855892 0.000002 BFGS: 9943 16:06:25 -163.855890 0.000002 BFGS: 9944 16:06:26 -163.855893 0.000002 BFGS: 9945 16:06:26 -163.855890 0.000002 BFGS: 9946 16:06:26 -163.855892 0.000002 BFGS: 9947 16:06:26 -163.855890 0.000002 BFGS: 9948 16:06:26 -163.855893 0.000002 BFGS: 9949 16:06:26 -163.855890 0.000002 BFGS: 9950 16:06:26 -163.855892 0.000002 BFGS: 9951 16:06:26 -163.855890 0.000002 BFGS: 9952 16:06:26 -163.855893 0.000002 BFGS: 9953 16:06:26 -163.855890 0.000002 BFGS: 9954 16:06:26 -163.855892 0.000002 BFGS: 9955 16:06:26 -163.855890 0.000002 BFGS: 9956 16:06:26 -163.855893 0.000002 BFGS: 9957 16:06:26 -163.855890 0.000002 BFGS: 9958 16:06:26 -163.855892 0.000002 BFGS: 9959 16:06:26 -163.855890 0.000002 BFGS: 9960 16:06:26 -163.855893 0.000002 BFGS: 9961 16:06:26 -163.855890 0.000002 BFGS: 9962 16:06:26 -163.855892 0.000002 BFGS: 9963 16:06:26 -163.855890 0.000002 BFGS: 9964 16:06:26 -163.855892 0.000002 BFGS: 9965 16:06:26 -163.855890 0.000002 BFGS: 9966 16:06:26 -163.855893 0.000002 BFGS: 9967 16:06:26 -163.855890 0.000002 BFGS: 9968 16:06:26 -163.855892 0.000002 BFGS: 9969 16:06:26 -163.855890 0.000002 BFGS: 9970 16:06:26 -163.855893 0.000002 BFGS: 9971 16:06:26 -163.855890 0.000002 BFGS: 9972 16:06:26 -163.855894 0.000053 BFGS: 9973 16:06:26 -163.855890 0.000002 BFGS: 9974 16:06:26 -163.855892 0.000002 BFGS: 9975 16:06:26 -163.855890 0.000002 BFGS: 9976 16:06:26 -163.855891 0.000002 BFGS: 9977 16:06:26 -163.855891 0.000002 BFGS: 9978 16:06:26 -163.855893 0.000053 BFGS: 9979 16:06:26 -163.855891 0.000002 BFGS: 9980 16:06:26 -163.855892 0.000002 BFGS: 9981 16:06:26 -163.855891 0.000002 BFGS: 9982 16:06:26 -163.855892 0.000002 BFGS: 9983 16:06:26 -163.855891 0.000002 BFGS: 9984 16:06:26 -163.855893 0.000053 BFGS: 9985 16:06:26 -163.855891 0.000002 BFGS: 9986 16:06:26 -163.855892 0.000002 BFGS: 9987 16:06:26 -163.855891 0.000002 BFGS: 9988 16:06:26 -163.855892 0.000002 BFGS: 9989 16:06:26 -163.855891 0.000002 BFGS: 9990 16:06:26 -163.855891 0.000002 BFGS: 9991 16:06:26 -163.855891 0.000002 BFGS: 9992 16:06:26 -163.855890 0.000002 BFGS: 9993 16:06:26 -163.855892 0.000002 BFGS: 9994 16:06:26 -163.855890 0.000002 BFGS: 9995 16:06:26 -163.855892 0.000002 BFGS: 9996 16:06:26 -163.855890 0.000002 BFGS: 9997 16:06:26 -163.855892 0.000002 BFGS: 9998 16:06:26 -163.855890 0.000002 BFGS: 9999 16:06:26 -163.855893 0.000002 BFGS: 10000 16:06:26 -163.855890 0.000002 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.3266615994016286e-06 eV/Angstrom Maximum stress component: 1.3730856081228344e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.75192645 0.72110346 0.31381511] [0.23252871 0.57260763 0.42872465] [0.21728478 0.98924281 0.68014901] [0.21132716 0.13094288 0.2090762 ] [0.73843753 0.0031809 0.92296412] [0.55818946 0.46034574 0.98518533] [0.1331489 0.63722566 0.0549638 ] [0.76965098 0.41145089 0.64068257] [0.90191124 0.81523336 0.08412352] [0.99618863 0.67970666 0.52835058] [0.35619426 0.49555969 0.20945344] [0.57341189 0.21868033 0.80858165]] cellpar = Cell([[4.632586371502476, -0.345509341393422, -0.3653754568239142], [-1.5273506457292196, 4.575841845784635, -0.04917718909407199], [-0.8260468759072123, -0.3590117949670241, 6.3765951337081885]]) forces = [[ 1.08449470e-07 2.71934370e-07 -4.81888959e-07] [-4.56875422e-07 -6.34983999e-07 1.84236171e-07] [-3.94822197e-08 8.60744212e-08 1.64185840e-08] [ 1.84254387e-07 4.15253070e-07 -5.79287701e-07] [ 1.85834078e-07 2.12122327e-07 6.85085924e-07] [-1.32666160e-06 2.18375315e-07 2.09891056e-07] [ 1.00779975e-07 9.80127712e-08 -2.69846479e-07] [ 7.02832346e-07 -7.33674442e-08 1.97576012e-07] [ 2.09437830e-07 -5.13529956e-07 2.07649413e-07] [ 8.36183476e-07 -2.35106283e-07 -7.12632706e-07] [-1.15833999e-06 2.79448602e-08 4.56989380e-07] [ 6.53587667e-07 1.27270548e-07 8.58093035e-08]] stress = [ 1.23281470e-08 -1.37308561e-07 8.57161045e-08 -3.56254373e-08 7.38882359e-09 -1.16935756e-07] energy per atom = -13.65465747819651 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.41459729 0.00821986 0.02949074] [0.58625089 0.9918205 0.50884854] [0.0121485 0.77078629 0.28170374] [0.98828716 0.22919128 0.78031836] [0.20125141 0.28788392 0.28417671] [0.79932241 0.71162227 0.78413436] [0.20658201 0.70532472 0.78417706] [0.79242869 0.29549605 0.27851723] [0.99595039 0.34010478 0.50398068] [0.0044278 0.65861506 0.00501054] [0.00193537 0.66366922 0.56105863] [0.99681808 0.33726605 0.0604834 ]] spacegroup = 1 cell = [[5.8657, 0, 0], [0.10583766879423, 7.2057227699839, 0], [-0.030460242683106, -0.025171762455893, 5.1971497809848]] ========================================= Step Time Energy fmax BFGS: 0 16:06:29 -114.412480 18.801134 BFGS: 1 16:06:29 -120.113481 15.979530 BFGS: 2 16:06:29 -124.997078 13.243886 BFGS: 3 16:06:29 -128.999358 10.739151 BFGS: 4 16:06:29 -132.222010 8.531294 BFGS: 5 16:06:29 -134.805806 6.610218 BFGS: 6 16:06:29 -136.739690 5.037606 BFGS: 7 16:06:29 -138.113447 3.809758 BFGS: 8 16:06:29 -139.151285 2.814475 BFGS: 9 16:06:29 -139.971344 2.601617 BFGS: 10 16:06:29 -140.589610 2.771861 BFGS: 11 16:06:29 -141.104928 2.939782 BFGS: 12 16:06:29 -141.570577 3.110215 BFGS: 13 16:06:29 -142.015378 3.287070 BFGS: 14 16:06:29 -142.454770 3.473528 BFGS: 15 16:06:29 -142.895391 3.672141 BFGS: 16 16:06:29 -143.335880 3.884955 BFGS: 17 16:06:29 -143.778564 4.110791 BFGS: 18 16:06:29 -144.222304 4.346955 BFGS: 19 16:06:29 -144.668182 4.589438 BFGS: 20 16:06:29 -145.114471 4.831779 BFGS: 21 16:06:29 -145.560990 5.063683 BFGS: 22 16:06:29 -146.004925 5.270151 BFGS: 23 16:06:29 -146.442525 5.413358 BFGS: 24 16:06:29 -146.867856 5.497450 BFGS: 25 16:06:29 -147.258518 5.475669 BFGS: 26 16:06:29 -147.597101 5.405210 BFGS: 27 16:06:29 -147.881335 5.650862 BFGS: 28 16:06:29 -148.135956 5.842253 BFGS: 29 16:06:29 -148.392325 6.006915 BFGS: 30 16:06:29 -148.661264 6.164237 BFGS: 31 16:06:29 -148.940229 6.308145 BFGS: 32 16:06:29 -149.223255 6.442203 BFGS: 33 16:06:29 -149.505506 6.565087 BFGS: 34 16:06:29 -149.778898 6.672009 BFGS: 35 16:06:29 -150.035724 6.895516 BFGS: 36 16:06:29 -150.274331 7.059480 BFGS: 37 16:06:29 -150.495092 6.986178 BFGS: 38 16:06:29 -150.713261 6.668262 BFGS: 39 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9945 16:08:57 -164.102730 0.000000 BFGS: 9946 16:08:57 -164.102728 0.000000 BFGS: 9947 16:08:57 -164.102729 0.000000 BFGS: 9948 16:08:57 -164.102729 0.000000 BFGS: 9949 16:08:57 -164.102729 0.000000 BFGS: 9950 16:08:57 -164.102729 0.000000 BFGS: 9951 16:08:57 -164.102729 0.000000 BFGS: 9952 16:08:57 -164.102729 0.000000 BFGS: 9953 16:08:57 -164.102729 0.000000 BFGS: 9954 16:08:57 -164.102729 0.000000 BFGS: 9955 16:08:57 -164.102730 0.000000 BFGS: 9956 16:08:57 -164.102729 0.000000 BFGS: 9957 16:08:57 -164.102729 0.000000 BFGS: 9958 16:08:57 -164.102729 0.000000 BFGS: 9959 16:08:57 -164.102729 0.000000 BFGS: 9960 16:08:57 -164.102729 0.000000 BFGS: 9961 16:08:57 -164.102729 0.000000 BFGS: 9962 16:08:57 -164.102729 0.000000 BFGS: 9963 16:08:57 -164.102729 0.000000 BFGS: 9964 16:08:57 -164.102729 0.000000 BFGS: 9965 16:08:57 -164.102729 0.000000 BFGS: 9966 16:08:57 -164.102728 0.000000 BFGS: 9967 16:08:57 -164.102730 0.000000 BFGS: 9968 16:08:57 -164.102729 0.000000 BFGS: 9969 16:08:57 -164.102729 0.000000 BFGS: 9970 16:08:57 -164.102729 0.000000 BFGS: 9971 16:08:57 -164.102729 0.000000 BFGS: 9972 16:08:57 -164.102728 0.000000 BFGS: 9973 16:08:57 -164.102730 0.000000 BFGS: 9974 16:08:57 -164.102729 0.000000 BFGS: 9975 16:08:57 -164.102729 0.000000 BFGS: 9976 16:08:57 -164.102729 0.000000 BFGS: 9977 16:08:57 -164.102729 0.000000 BFGS: 9978 16:08:57 -164.102729 0.000000 BFGS: 9979 16:08:57 -164.102729 0.000000 BFGS: 9980 16:08:57 -164.102728 0.000000 BFGS: 9981 16:08:57 -164.102730 0.000000 BFGS: 9982 16:08:57 -164.102729 0.000000 BFGS: 9983 16:08:57 -164.102729 0.000000 BFGS: 9984 16:08:57 -164.102729 0.000000 BFGS: 9985 16:08:57 -164.102729 0.000000 BFGS: 9986 16:08:57 -164.102730 0.000000 BFGS: 9987 16:08:57 -164.102729 0.000000 BFGS: 9988 16:08:57 -164.102729 0.000000 BFGS: 9989 16:08:57 -164.102729 0.000000 BFGS: 9990 16:08:57 -164.102729 0.000000 BFGS: 9991 16:08:57 -164.102728 0.000000 BFGS: 9992 16:08:57 -164.102729 0.000000 BFGS: 9993 16:08:57 -164.102729 0.000000 BFGS: 9994 16:08:58 -164.102730 0.000000 BFGS: 9995 16:08:58 -164.102729 0.000000 BFGS: 9996 16:08:58 -164.102729 0.000000 BFGS: 9997 16:08:58 -164.102730 0.000000 BFGS: 9998 16:08:58 -164.102729 0.000000 BFGS: 9999 16:08:58 -164.102729 0.000000 BFGS: 10000 16:08:58 -164.102729 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.3046330066385735e-07 eV/Angstrom Maximum stress component: 8.526298872404113e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.98264798 0.07166297 0.99592199] [0.87064003 0.95965532 0.4959226 ] [0.23361514 0.7519454 0.03814847] [0.66292973 0.32263038 0.9536967 ] [0.92664573 0.51565941 0.24592162] [0.19036077 0.70869016 0.53814757] [0.4266443 0.01566086 0.74592296] [0.61967503 0.27937544 0.4536965 ] [0.63772328 0.15260245 0.66669575] [0.21556616 0.87871814 0.82514921] [0.06358711 0.72673826 0.3251491 ] [0.78970312 0.30458143 0.16669514]] cellpar = Cell([[5.569400770359256, -0.3411509076604146, 2.7578026462907], [1.12047582108772, 6.053712809929907, -0.9148721040939836], [-0.684425671326316, -0.9040096668116978, 5.286679352980567]]) forces = [[ 1.20657508e-08 -1.54212894e-10 6.93590458e-08] [-1.79243091e-08 4.36873595e-09 -7.88857456e-08] [-2.63742701e-09 -1.96118964e-08 -1.05193016e-08] [-4.29674826e-08 -1.42788598e-08 -3.42655201e-08] [ 3.71445096e-08 2.66819384e-08 8.11327408e-08] [ 2.19785261e-09 -3.79607030e-08 -4.16623669e-08] [-6.54040036e-09 -2.16666947e-09 2.51247678e-08] [ 2.67326149e-09 -2.86283838e-09 -1.66351735e-09] [-1.43583929e-09 1.33536838e-07 1.92452129e-07] [ 2.68502017e-08 7.97411913e-09 5.09029440e-08] [ 4.68232551e-08 -6.80692357e-08 -2.15118743e-08] [-5.62493838e-08 -2.74572088e-08 -2.30463301e-07]] stress = [ 1.69729682e-10 8.52629887e-10 7.65996504e-10 -4.92364857e-10 7.39446907e-11 -2.99285273e-10] energy per atom = -13.675227421489721 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.26152311 0.03636325 0.47375313] [0.31276043 0.7767732 0.35014332] [0.91432073 0.44746606 0.523864 ] [0.48075394 0.4523015 0.75993705] [0.72084256 0.97188126 0.73971897] [0.69888876 0.71358261 0.06441617] [0.07649203 0.34730142 0.1688373 ] [0.21668388 0.85548518 0.93675313] [0.9768157 0.5784031 0.99226111] [0.50670267 0.76834979 0.87917566] [0.15030203 0.39754504 0.38406876] [0.78917417 0.35432758 0.72707139]] spacegroup = 1 cell = [[5.1347, 0, 0], [-0.31621055836526, 4.2026207457702, 0], [-0.10337093357701, 0.5671361644154, 7.2337656798588]] ========================================= Step Time Energy fmax BFGS: 0 16:08:59 -134.110745 31.432935 BFGS: 1 16:08:59 -137.894833 25.827130 BFGS: 2 16:08:59 -141.921584 20.855594 BFGS: 3 16:08:59 -144.950250 16.838231 BFGS: 4 16:08:59 -147.223904 13.672491 BFGS: 5 16:08:59 -148.991281 11.128756 BFGS: 6 16:08:59 -150.387776 9.161544 BFGS: 7 16:08:59 -151.516356 7.628391 BFGS: 8 16:08:59 -152.440547 6.427956 BFGS: 9 16:08:59 -153.207644 5.471264 BFGS: 10 16:08:59 -153.852411 4.710635 BFGS: 11 16:08:59 -154.403639 4.106241 BFGS: 12 16:08:59 -154.884372 3.637898 BFGS: 13 16:08:59 -155.314242 3.289463 BFGS: 14 16:08:59 -155.708366 3.088136 BFGS: 15 16:08:59 -156.080929 3.095723 BFGS: 16 16:08:59 -156.442973 3.150249 BFGS: 17 16:08:59 -156.803460 3.237385 BFGS: 18 16:08:59 -157.152616 3.288064 BFGS: 19 16:08:59 -157.488865 3.236885 BFGS: 20 16:08:59 -157.847367 3.294953 BFGS: 21 16:08:59 -158.202769 3.325270 BFGS: 22 16:08:59 -158.547276 3.153609 BFGS: 23 16:08:59 -158.867594 2.659360 BFGS: 24 16:08:59 -159.147651 1.950916 BFGS: 25 16:08:59 -159.410388 2.607236 BFGS: 26 16:08:59 -159.687883 3.237233 BFGS: 27 16:08:59 -159.963286 3.372095 BFGS: 28 16:08:59 -160.224606 3.432551 BFGS: 29 16:08:59 -160.472123 3.355860 BFGS: 30 16:08:59 -160.702344 2.994137 BFGS: 31 16:08:59 -160.909834 2.380474 BFGS: 32 16:08:59 -161.100800 2.230803 BFGS: 33 16:08:59 -161.286706 1.939024 BFGS: 34 16:08:59 -161.431450 1.523028 BFGS: 35 16:08:59 -161.556483 1.259099 BFGS: 36 16:09:00 -161.656202 1.031793 BFGS: 37 16:09:00 -161.742221 1.034600 BFGS: 38 16:09:00 -161.811755 1.010498 BFGS: 39 16:09:00 -161.875180 0.924690 BFGS: 40 16:09:00 -161.935260 0.811037 BFGS: 41 16:09:00 -161.994170 0.783165 BFGS: 42 16:09:00 -162.051143 0.830030 BFGS: 43 16:09:00 -162.103091 0.848283 BFGS: 44 16:09:00 -162.151194 0.846204 BFGS: 45 16:09:00 -162.196741 0.823415 BFGS: 46 16:09:00 -162.237493 0.785104 BFGS: 47 16:09:00 -162.273682 0.730935 BFGS: 48 16:09:00 -162.305461 0.662672 BFGS: 49 16:09:00 -162.333591 0.580102 BFGS: 50 16:09:00 -162.358255 0.484135 BFGS: 51 16:09:00 -162.381532 0.435621 BFGS: 52 16:09:00 -162.404194 0.495206 BFGS: 53 16:09:00 -162.427545 0.527390 BFGS: 54 16:09:00 -162.453479 0.534994 BFGS: 55 16:09:00 -162.481432 0.522141 BFGS: 56 16:09:00 -162.512103 0.493679 BFGS: 57 16:09:00 -162.544961 0.458676 BFGS: 58 16:09:00 -162.580031 0.502064 BFGS: 59 16:09:00 -162.617423 0.531594 BFGS: 60 16:09:00 -162.656782 0.550789 BFGS: 61 16:09:00 -162.683161 0.527368 BFGS: 62 16:09:00 -162.701390 0.410457 BFGS: 63 16:09:00 -162.722000 0.299627 BFGS: 64 16:09:00 -162.739341 0.342108 BFGS: 65 16:09:00 -162.753425 0.352591 BFGS: 66 16:09:00 -162.767741 0.393661 BFGS: 67 16:09:00 -162.780040 0.323347 BFGS: 68 16:09:00 -162.792063 0.308086 BFGS: 69 16:09:00 -162.802682 0.371365 BFGS: 70 16:09:00 -162.814464 0.442711 BFGS: 71 16:09:00 -162.826432 0.354748 BFGS: 72 16:09:00 -162.838905 0.316170 BFGS: 73 16:09:00 -162.850832 0.324528 BFGS: 74 16:09:00 -162.861720 0.301354 BFGS: 75 16:09:00 -162.873803 0.358319 BFGS: 76 16:09:00 -162.885166 0.256651 BFGS: 77 16:09:00 -162.894398 0.246744 BFGS: 78 16:09:00 -162.901720 0.243323 BFGS: 79 16:09:00 -162.907911 0.305525 BFGS: 80 16:09:00 -162.914849 0.243072 BFGS: 81 16:09:00 -162.921640 0.216017 BFGS: 82 16:09:00 -162.924739 0.170535 BFGS: 83 16:09:00 -162.927516 0.171121 BFGS: 84 16:09:00 -162.930017 0.172802 BFGS: 85 16:09:00 -162.932926 0.191817 BFGS: 86 16:09:00 -162.937594 0.227086 BFGS: 87 16:09:00 -162.943552 0.247645 BFGS: 88 16:09:00 -162.949630 0.310014 BFGS: 89 16:09:00 -162.956361 0.345219 BFGS: 90 16:09:00 -162.963339 0.354542 BFGS: 91 16:09:00 -162.969992 0.351233 BFGS: 92 16:09:00 -162.976236 0.338757 BFGS: 93 16:09:00 -162.982495 0.321885 BFGS: 94 16:09:00 -162.988393 0.301988 BFGS: 95 16:09:00 -162.994063 0.281116 BFGS: 96 16:09:00 -162.999001 0.266461 BFGS: 97 16:09:00 -163.003275 0.255517 BFGS: 98 16:09:00 -163.007730 0.241641 BFGS: 99 16:09:00 -163.013017 0.225630 BFGS: 100 16:09:00 -163.017455 0.208646 BFGS: 101 16:09:00 -163.021624 0.218405 BFGS: 102 16:09:00 -163.025760 0.231272 BFGS: 103 16:09:00 -163.029297 0.241878 BFGS: 104 16:09:00 -163.033031 0.250316 BFGS: 105 16:09:00 -163.036498 0.257076 BFGS: 106 16:09:01 -163.040608 0.261740 BFGS: 107 16:09:01 -163.043612 0.264419 BFGS: 108 16:09:01 -163.046900 0.265846 BFGS: 109 16:09:01 -163.049831 0.265631 BFGS: 110 16:09:01 -163.053663 0.264164 BFGS: 111 16:09:01 -163.056531 0.261211 BFGS: 112 16:09:01 -163.059279 0.257697 BFGS: 113 16:09:01 -163.062556 0.252738 BFGS: 114 16:09:01 -163.065642 0.247573 BFGS: 115 16:09:01 -163.068929 0.241107 BFGS: 116 16:09:01 -163.072430 0.234803 BFGS: 117 16:09:01 -163.075867 0.227350 BFGS: 118 16:09:01 -163.078899 0.220254 BFGS: 119 16:09:01 -163.083448 0.224242 BFGS: 120 16:09:01 -163.087349 0.238204 BFGS: 121 16:09:01 -163.091317 0.259839 BFGS: 122 16:09:01 -163.095436 0.272185 BFGS: 123 16:09:01 -163.099331 0.296035 BFGS: 124 16:09:01 -163.103878 0.306559 BFGS: 125 16:09:01 -163.108440 0.330603 BFGS: 126 16:09:01 -163.112854 0.344533 BFGS: 127 16:09:01 -163.117257 0.362817 BFGS: 128 16:09:01 -163.122171 0.383141 BFGS: 129 16:09:01 -163.127727 0.392591 BFGS: 130 16:09:01 -163.133475 0.420841 BFGS: 131 16:09:01 -163.139059 0.423872 BFGS: 132 16:09:01 -163.144439 0.451839 BFGS: 133 16:09:01 -163.151643 0.454725 BFGS: 134 16:09:01 -163.157363 0.479087 BFGS: 135 16:09:01 -163.164191 0.482345 BFGS: 136 16:09:01 -163.171288 0.502541 BFGS: 137 16:09:01 -163.179145 0.505074 BFGS: 138 16:09:01 -163.186207 0.521255 BFGS: 139 16:09:01 -163.194432 0.520569 BFGS: 140 16:09:01 -163.203084 0.532026 BFGS: 141 16:09:01 -163.212611 0.526915 BFGS: 142 16:09:01 -163.221026 0.530566 BFGS: 143 16:09:01 -163.231735 0.517641 BFGS: 144 16:09:01 -163.240835 0.509368 BFGS: 145 16:09:01 -163.253459 0.479630 BFGS: 146 16:09:01 -163.263363 0.451569 BFGS: 147 16:09:01 -163.281805 0.509757 BFGS: 148 16:09:01 -163.295315 0.562476 BFGS: 149 16:09:01 -163.316185 0.615408 BFGS: 150 16:09:01 -163.343986 0.628556 BFGS: 151 16:09:01 -163.359224 0.638721 BFGS: 152 16:09:01 -163.385342 0.440074 BFGS: 153 16:09:01 -163.407264 0.461270 BFGS: 154 16:09:01 -163.420827 0.350702 BFGS: 155 16:09:01 -163.431470 0.269233 BFGS: 156 16:09:01 -163.439013 0.242245 BFGS: 157 16:09:01 -163.446785 0.174431 BFGS: 158 16:09:01 -163.451129 0.157162 BFGS: 159 16:09:01 -163.453959 0.159043 BFGS: 160 16:09:01 -163.457253 0.161097 BFGS: 161 16:09:01 -163.460069 0.153307 BFGS: 162 16:09:01 -163.462086 0.187674 BFGS: 163 16:09:01 -163.464442 0.163374 BFGS: 164 16:09:01 -163.466731 0.163503 BFGS: 165 16:09:01 -163.469094 0.178120 BFGS: 166 16:09:01 -163.471314 0.178722 BFGS: 167 16:09:01 -163.473436 0.147566 BFGS: 168 16:09:01 -163.475026 0.127862 BFGS: 169 16:09:01 -163.477118 0.136832 BFGS: 170 16:09:01 -163.479616 0.154263 BFGS: 171 16:09:01 -163.481641 0.115793 BFGS: 172 16:09:01 -163.482817 0.093930 BFGS: 173 16:09:01 -163.483246 0.076153 BFGS: 174 16:09:01 -163.483624 0.105552 BFGS: 175 16:09:01 -163.484280 0.126059 BFGS: 176 16:09:01 -163.485009 0.140080 BFGS: 177 16:09:01 -163.485585 0.139296 BFGS: 178 16:09:01 -163.486039 0.132196 BFGS: 179 16:09:01 -163.486529 0.111958 BFGS: 180 16:09:01 -163.487280 0.086751 BFGS: 181 16:09:01 -163.487839 0.103119 BFGS: 182 16:09:01 -163.488389 0.093601 BFGS: 183 16:09:01 -163.488825 0.076872 BFGS: 184 16:09:01 -163.488972 0.052673 BFGS: 185 16:09:01 -163.489067 0.043219 BFGS: 186 16:09:01 -163.489391 0.050610 BFGS: 187 16:09:01 -163.490082 0.053683 BFGS: 188 16:09:01 -163.490363 0.053767 BFGS: 189 16:09:01 -163.490653 0.045299 BFGS: 190 16:09:01 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-163.492072 0.000000 BFGS: 9751 16:10:18 -163.492072 0.000000 BFGS: 9752 16:10:18 -163.492072 0.000000 BFGS: 9753 16:10:18 -163.492072 0.000000 BFGS: 9754 16:10:18 -163.492072 0.000000 BFGS: 9755 16:10:18 -163.492072 0.000000 BFGS: 9756 16:10:18 -163.492072 0.000000 BFGS: 9757 16:10:18 -163.492072 0.000000 BFGS: 9758 16:10:18 -163.492072 0.000000 BFGS: 9759 16:10:18 -163.492072 0.000000 BFGS: 9760 16:10:18 -163.492072 0.000000 BFGS: 9761 16:10:18 -163.492071 0.000000 BFGS: 9762 16:10:18 -163.492072 0.000000 BFGS: 9763 16:10:18 -163.492072 0.000000 BFGS: 9764 16:10:18 -163.492072 0.000000 BFGS: 9765 16:10:18 -163.492072 0.000000 BFGS: 9766 16:10:18 -163.492072 0.000000 BFGS: 9767 16:10:18 -163.492072 0.000000 BFGS: 9768 16:10:18 -163.492072 0.000000 BFGS: 9769 16:10:18 -163.492072 0.000000 BFGS: 9770 16:10:18 -163.492072 0.000000 BFGS: 9771 16:10:18 -163.492071 0.000000 BFGS: 9772 16:10:18 -163.492072 0.000000 BFGS: 9773 16:10:18 -163.492072 0.000000 BFGS: 9774 16:10:18 -163.492072 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-163.492073 0.000000 BFGS: 9897 16:10:18 -163.492071 0.000000 BFGS: 9898 16:10:18 -163.492072 0.000000 BFGS: 9899 16:10:18 -163.492071 0.000000 BFGS: 9900 16:10:18 -163.492072 0.000000 BFGS: 9901 16:10:18 -163.492071 0.000000 BFGS: 9902 16:10:18 -163.492072 0.000000 BFGS: 9903 16:10:18 -163.492072 0.000000 BFGS: 9904 16:10:19 -163.492072 0.000000 BFGS: 9905 16:10:19 -163.492072 0.000000 BFGS: 9906 16:10:19 -163.492072 0.000000 BFGS: 9907 16:10:19 -163.492071 0.000000 BFGS: 9908 16:10:19 -163.492072 0.000000 BFGS: 9909 16:10:19 -163.492072 0.000000 BFGS: 9910 16:10:19 -163.492072 0.000000 BFGS: 9911 16:10:19 -163.492071 0.000000 BFGS: 9912 16:10:19 -163.492072 0.000000 BFGS: 9913 16:10:19 -163.492072 0.000000 BFGS: 9914 16:10:19 -163.492072 0.000000 BFGS: 9915 16:10:19 -163.492072 0.000000 BFGS: 9916 16:10:19 -163.492072 0.000000 BFGS: 9917 16:10:19 -163.492072 0.000000 BFGS: 9918 16:10:19 -163.492072 0.000000 BFGS: 9919 16:10:19 -163.492072 0.000000 BFGS: 9920 16:10:19 -163.492072 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-163.492071 0.000000 BFGS: 9970 16:10:19 -163.492072 0.000000 BFGS: 9971 16:10:19 -163.492072 0.000000 BFGS: 9972 16:10:19 -163.492072 0.000000 BFGS: 9973 16:10:19 -163.492072 0.000000 BFGS: 9974 16:10:19 -163.492072 0.000000 BFGS: 9975 16:10:19 -163.492072 0.000000 BFGS: 9976 16:10:19 -163.492072 0.000000 BFGS: 9977 16:10:19 -163.492072 0.000000 BFGS: 9978 16:10:19 -163.492072 0.000000 BFGS: 9979 16:10:19 -163.492072 0.000000 BFGS: 9980 16:10:19 -163.492072 0.000000 BFGS: 9981 16:10:19 -163.492072 0.000000 BFGS: 9982 16:10:19 -163.492072 0.000000 BFGS: 9983 16:10:19 -163.492072 0.000000 BFGS: 9984 16:10:19 -163.492072 0.000000 BFGS: 9985 16:10:19 -163.492072 0.000000 BFGS: 9986 16:10:19 -163.492072 0.000000 BFGS: 9987 16:10:19 -163.492071 0.000000 BFGS: 9988 16:10:19 -163.492072 0.000000 BFGS: 9989 16:10:19 -163.492072 0.000000 BFGS: 9990 16:10:19 -163.492072 0.000000 BFGS: 9991 16:10:19 -163.492072 0.000000 BFGS: 9992 16:10:19 -163.492072 0.000000 BFGS: 9993 16:10:19 -163.492072 0.000000 BFGS: 9994 16:10:19 -163.492072 0.000000 BFGS: 9995 16:10:19 -163.492072 0.000000 BFGS: 9996 16:10:19 -163.492072 0.000000 BFGS: 9997 16:10:19 -163.492072 0.000000 BFGS: 9998 16:10:19 -163.492072 0.000000 BFGS: 9999 16:10:19 -163.492072 0.000000 BFGS: 10000 16:10:19 -163.492072 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.644162082481627e-07 eV/Angstrom Maximum stress component: 3.212206259099956e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.42554892 0.240988 0.38999026] [0.08219459 0.63319566 0.44257128] [0.92338297 0.191184 0.447757 ] [0.59210493 0.51664861 0.7499999 ] [0.59210514 0.01664852 0.75000025] [0.75866103 0.79230839 0.11000997] [0.10201557 0.40010072 0.05742836] [0.26082684 0.84211284 0.05224302] [0.03614341 0.70967884 0.16491681] [0.54867876 0.79998484 0.91398601] [0.14806674 0.32361738 0.33508278] [0.63553112 0.23331218 0.58601435]] cellpar = Cell([[5.377335382637198, 0.5658021921792404, 0.25940971604162877], [0.056828033461939854, 5.435459044647606, -0.6444262892611918], [0.325865964826604, -0.30086469467445826, 5.335390949860011]]) forces = [[ 9.86576534e-09 3.32534605e-09 -3.22815142e-08] [ 4.52403850e-08 -1.07271910e-08 -1.34716899e-09] [-1.23471053e-07 1.32048124e-08 8.62556262e-08] [ 5.06943267e-08 -5.71237907e-08 1.72098244e-08] [ 2.89964651e-08 1.31500966e-07 -5.12792220e-08] [-5.07077510e-08 -2.44657539e-08 4.02937685e-08] [-8.07113892e-08 4.12994384e-09 2.33141484e-08] [ 1.38060246e-07 -1.04253349e-07 -6.87480714e-08] [-1.24520079e-07 -2.90390192e-09 -1.64416208e-07] [ 8.10461219e-08 6.60195724e-08 1.54285496e-07] [ 3.14420523e-08 3.94273582e-08 -1.21312279e-08] [-5.93508405e-09 -5.81340245e-08 8.84454837e-09]] stress = [ 3.21220626e-09 6.56543984e-10 1.88170733e-09 1.21973600e-09 1.83217463e-09 -2.56662784e-10] energy per atom = -13.624339353945382 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_aP12_1_8a_4a, while relaxed is A2B_mC24_15_aef_f. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_aP12_1_8a_4a, while relaxed is A2B_aP12_2_ac3i_2i. Skipping parameter set 2. No parameter sets in this group successfully added a property instance. Skipping this group.