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_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_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 16:03:12 -105.442914 3.568191 BFGS: 1 16:03:12 -105.933285 1.286282 BFGS: 2 16:03:12 -106.006071 0.555721 BFGS: 3 16:03:12 -106.018047 0.410303 BFGS: 4 16:03:12 -106.033374 0.380409 BFGS: 5 16:03:12 -106.041659 0.425044 BFGS: 6 16:03:12 -106.053909 0.353868 BFGS: 7 16:03:12 -106.062088 0.248496 BFGS: 8 16:03:12 -106.069093 0.202985 BFGS: 9 16:03:12 -106.075692 0.239620 BFGS: 10 16:03:12 -106.081669 0.183260 BFGS: 11 16:03:12 -106.086986 0.158215 BFGS: 12 16:03:12 -106.092266 0.189673 BFGS: 13 16:03:12 -106.098626 0.272654 BFGS: 14 16:03:12 -106.105262 0.273899 BFGS: 15 16:03:12 -106.110579 0.188464 BFGS: 16 16:03:12 -106.114482 0.151339 BFGS: 17 16:03:12 -106.117961 0.171082 BFGS: 18 16:03:12 -106.121202 0.162659 BFGS: 19 16:03:12 -106.123637 0.108035 BFGS: 20 16:03:12 -106.124900 0.073161 BFGS: 21 16:03:12 -106.125615 0.073168 BFGS: 22 16:03:12 -106.126271 0.069285 BFGS: 23 16:03:12 -106.126989 0.061806 BFGS: 24 16:03:12 -106.127712 0.065132 BFGS: 25 16:03:12 -106.128273 0.052795 BFGS: 26 16:03:12 -106.128608 0.043997 BFGS: 27 16:03:12 -106.128819 0.044071 BFGS: 28 16:03:12 -106.129033 0.048797 BFGS: 29 16:03:12 -106.129338 0.050860 BFGS: 30 16:03:12 -106.129746 0.054792 BFGS: 31 16:03:12 -106.130164 0.047882 BFGS: 32 16:03:12 -106.130463 0.035496 BFGS: 33 16:03:12 -106.130630 0.025182 BFGS: 34 16:03:12 -106.130732 0.021711 BFGS: 35 16:03:12 -106.130811 0.023500 BFGS: 36 16:03:12 -106.130882 0.022916 BFGS: 37 16:03:12 -106.130960 0.022733 BFGS: 38 16:03:12 -106.131052 0.025981 BFGS: 39 16:03:12 -106.131153 0.024487 BFGS: 40 16:03:12 -106.131253 0.023213 BFGS: 41 16:03:12 -106.131353 0.023471 BFGS: 42 16:03:12 -106.131462 0.024903 BFGS: 43 16:03:12 -106.131577 0.025956 BFGS: 44 16:03:12 -106.131683 0.026846 BFGS: 45 16:03:12 -106.131761 0.024726 BFGS: 46 16:03:12 -106.131815 0.019066 BFGS: 47 16:03:12 -106.131853 0.015450 BFGS: 48 16:03:12 -106.131882 0.013394 BFGS: 49 16:03:12 -106.131905 0.013245 BFGS: 50 16:03:12 -106.131925 0.011703 BFGS: 51 16:03:12 -106.131939 0.008520 BFGS: 52 16:03:12 -106.131949 0.006963 BFGS: 53 16:03:12 -106.131954 0.005405 BFGS: 54 16:03:12 -106.131958 0.004772 BFGS: 55 16:03:12 -106.131962 0.006363 BFGS: 56 16:03:12 -106.131966 0.006173 BFGS: 57 16:03:13 -106.131971 0.006232 BFGS: 58 16:03:13 -106.131975 0.007072 BFGS: 59 16:03:13 -106.131978 0.006979 BFGS: 60 16:03:14 -106.131981 0.005314 BFGS: 61 16:03:14 -106.131982 0.002657 BFGS: 62 16:03:14 -106.131983 0.001379 BFGS: 63 16:03:14 -106.131983 0.000745 BFGS: 64 16:03:14 -106.131983 0.000514 BFGS: 65 16:03:14 -106.131983 0.000543 BFGS: 66 16:03:14 -106.131983 0.000720 BFGS: 67 16:03:14 -106.131983 0.000609 BFGS: 68 16:03:14 -106.131983 0.000488 BFGS: 69 16:03:14 -106.131983 0.000604 BFGS: 70 16:03:14 -106.131983 0.000570 BFGS: 71 16:03:14 -106.131983 0.000397 BFGS: 72 16:03:14 -106.131983 0.000208 BFGS: 73 16:03:14 -106.131983 0.000082 BFGS: 74 16:03:14 -106.131983 0.000055 BFGS: 75 16:03:14 -106.131983 0.000046 BFGS: 76 16:03:14 -106.131983 0.000035 BFGS: 77 16:03:14 -106.131983 0.000034 BFGS: 78 16:03:14 -106.131983 0.000025 BFGS: 79 16:03:14 -106.131983 0.000017 BFGS: 80 16:03:14 -106.131983 0.000012 BFGS: 81 16:03:14 -106.131983 0.000007 BFGS: 82 16:03:14 -106.131983 0.000003 BFGS: 83 16:03:14 -106.131983 0.000002 BFGS: 84 16:03:14 -106.131983 0.000002 BFGS: 85 16:03:14 -106.131983 0.000002 BFGS: 86 16:03:14 -106.131983 0.000002 BFGS: 87 16:03:14 -106.131983 0.000002 BFGS: 88 16:03:14 -106.131983 0.000002 BFGS: 89 16:03:14 -106.131983 0.000002 BFGS: 90 16:03:14 -106.131983 0.000002 BFGS: 91 16:03:14 -106.131983 0.000002 BFGS: 92 16:03:14 -106.131983 0.000002 BFGS: 93 16:03:14 -106.131983 0.000002 BFGS: 94 16:03:14 -106.131983 0.000002 BFGS: 95 16:03:14 -106.131983 0.000002 BFGS: 96 16:03:14 -106.131983 0.000002 BFGS: 97 16:03:14 -106.131983 0.000002 BFGS: 98 16:03:14 -106.131983 0.000002 BFGS: 99 16:03:14 -106.131983 0.000001 BFGS: 100 16:03:14 -106.131983 0.000001 BFGS: 101 16:03:14 -106.131983 0.000001 BFGS: 102 16:03:14 -106.131983 0.000001 BFGS: 103 16:03:14 -106.131983 0.000001 BFGS: 104 16:03:14 -106.131983 0.000001 BFGS: 105 16:03:14 -106.131983 0.000001 BFGS: 106 16:03:14 -106.131983 0.000001 BFGS: 107 16:03:15 -106.131983 0.000001 BFGS: 108 16:03:15 -106.131983 0.000001 BFGS: 109 16:03:15 -106.131983 0.000001 BFGS: 110 16:03:15 -106.131983 0.000001 BFGS: 111 16:03:15 -106.131983 0.000001 BFGS: 112 16:03:15 -106.131983 0.000001 BFGS: 113 16:03:15 -106.131983 0.000001 BFGS: 114 16:03:15 -106.131983 0.000001 BFGS: 115 16:03:15 -106.131983 0.000001 BFGS: 116 16:03:15 -106.131983 0.000001 BFGS: 117 16:03:15 -106.131983 0.000001 BFGS: 118 16:03:15 -106.131983 0.000001 BFGS: 119 16:03:15 -106.131983 0.000001 BFGS: 120 16:03:15 -106.131983 0.000001 BFGS: 121 16:03:15 -106.131983 0.000001 BFGS: 122 16:03:15 -106.131983 0.000001 BFGS: 123 16:03:15 -106.131983 0.000001 BFGS: 124 16:03:15 -106.131983 0.000001 BFGS: 125 16:03:15 -106.131983 0.000001 BFGS: 126 16:03:16 -106.131983 0.000001 BFGS: 127 16:03:16 -106.131983 0.000001 BFGS: 128 16:03:16 -106.131983 0.000001 BFGS: 129 16:03:16 -106.131983 0.000001 BFGS: 130 16:03:16 -106.131983 0.000001 BFGS: 131 16:03:16 -106.131983 0.000001 BFGS: 132 16:03:16 -106.131983 0.000001 BFGS: 133 16:03:16 -106.131983 0.000001 BFGS: 134 16:03:16 -106.131983 0.000001 BFGS: 135 16:03:16 -106.131983 0.000001 BFGS: 136 16:03:16 -106.131983 0.000001 BFGS: 137 16:03:16 -106.131983 0.000001 BFGS: 138 16:03:16 -106.131983 0.000001 BFGS: 139 16:03:16 -106.131983 0.000001 BFGS: 140 16:03:16 -106.131983 0.000000 BFGS: 141 16:03:16 -106.131983 0.000000 BFGS: 142 16:03:16 -106.131983 0.000000 BFGS: 143 16:03:16 -106.131983 0.000000 BFGS: 144 16:03:16 -106.131983 0.000000 BFGS: 145 16:03:16 -106.131983 0.000000 BFGS: 146 16:03:16 -106.131983 0.000000 BFGS: 147 16:03:16 -106.131983 0.000000 BFGS: 148 16:03:16 -106.131983 0.000000 BFGS: 149 16:03:16 -106.131983 0.000000 BFGS: 150 16:03:17 -106.131983 0.000000 BFGS: 151 16:03:17 -106.131983 0.000000 BFGS: 152 16:03:17 -106.131983 0.000000 BFGS: 153 16:03:17 -106.131983 0.000000 BFGS: 154 16:03:17 -106.131983 0.000000 BFGS: 155 16:03:17 -106.131983 0.000000 BFGS: 156 16:03:17 -106.131983 0.000000 BFGS: 157 16:03:17 -106.131983 0.000000 BFGS: 158 16:03:17 -106.131983 0.000000 BFGS: 159 16:03:17 -106.131983 0.000000 BFGS: 160 16:03:17 -106.131983 0.000000 BFGS: 161 16:03:17 -106.131983 0.000000 BFGS: 162 16:03:17 -106.131983 0.000000 BFGS: 163 16:03:17 -106.131983 0.000000 BFGS: 164 16:03:17 -106.131983 0.000000 BFGS: 165 16:03:17 -106.131983 0.000000 BFGS: 166 16:03:17 -106.131983 0.000000 BFGS: 167 16:03:17 -106.131983 0.000000 BFGS: 168 16:03:17 -106.131983 0.000000 BFGS: 169 16:03:17 -106.131983 0.000000 BFGS: 170 16:03:18 -106.131983 0.000000 BFGS: 171 16:03:18 -106.131983 0.000000 BFGS: 172 16:03:18 -106.131983 0.000000 BFGS: 173 16:03:18 -106.131983 0.000000 BFGS: 174 16:03:18 -106.131983 0.000000 BFGS: 175 16:03:18 -106.131983 0.000000 BFGS: 176 16:03:18 -106.131983 0.000000 BFGS: 177 16:03:18 -106.131983 0.000000 BFGS: 178 16:03:18 -106.131983 0.000000 BFGS: 179 16:03:18 -106.131983 0.000000 BFGS: 180 16:03:18 -106.131983 0.000000 BFGS: 181 16:03:18 -106.131983 0.000000 BFGS: 182 16:03:18 -106.131983 0.000000 BFGS: 183 16:03:18 -106.131983 0.000000 BFGS: 184 16:03:18 -106.131983 0.000000 BFGS: 185 16:03:18 -106.131983 0.000000 BFGS: 186 16:03:18 -106.131983 0.000000 BFGS: 187 16:03:18 -106.131983 0.000000 BFGS: 188 16:03:18 -106.131983 0.000000 BFGS: 189 16:03:18 -106.131983 0.000000 BFGS: 190 16:03:18 -106.131983 0.000000 BFGS: 191 16:03:18 -106.131983 0.000000 BFGS: 192 16:03:18 -106.131983 0.000000 BFGS: 193 16:03:18 -106.131983 0.000000 BFGS: 194 16:03:19 -106.131983 0.000000 BFGS: 195 16:03:19 -106.131983 0.000000 BFGS: 196 16:03:19 -106.131983 0.000000 BFGS: 197 16:03:19 -106.131983 0.000000 BFGS: 198 16:03:19 -106.131983 0.000000 BFGS: 199 16:03:19 -106.131983 0.000000 BFGS: 200 16:03:19 -106.131983 0.000000 BFGS: 201 16:03:19 -106.131983 0.000000 BFGS: 202 16:03:19 -106.131983 0.000000 BFGS: 203 16:03:19 -106.131983 0.000000 BFGS: 204 16:03:19 -106.131983 0.000000 BFGS: 205 16:03:19 -106.131983 0.000000 BFGS: 206 16:03:19 -106.131983 0.000000 BFGS: 207 16:03:19 -106.131983 0.000000 BFGS: 208 16:03:19 -106.131983 0.000000 BFGS: 209 16:03:19 -106.131983 0.000000 BFGS: 210 16:03:19 -106.131983 0.000000 BFGS: 211 16:03:19 -106.131983 0.000000 BFGS: 212 16:03:19 -106.131983 0.000000 BFGS: 213 16:03:19 -106.131983 0.000000 BFGS: 214 16:03:19 -106.131983 0.000000 BFGS: 215 16:03:19 -106.131983 0.000000 BFGS: 216 16:03:19 -106.131983 0.000000 BFGS: 217 16:03:19 -106.131983 0.000000 BFGS: 218 16:03:19 -106.131983 0.000000 BFGS: 219 16:03:19 -106.131983 0.000000 BFGS: 220 16:03:19 -106.131983 0.000000 BFGS: 221 16:03:19 -106.131983 0.000000 BFGS: 222 16:03:19 -106.131983 0.000000 BFGS: 223 16:03:19 -106.131983 0.000000 BFGS: 224 16:03:19 -106.131983 0.000000 BFGS: 225 16:03:20 -106.131983 0.000000 BFGS: 226 16:03:20 -106.131983 0.000000 BFGS: 227 16:03:20 -106.131983 0.000000 BFGS: 228 16:03:20 -106.131983 0.000000 BFGS: 229 16:03:20 -106.131983 0.000000 BFGS: 230 16:03:20 -106.131983 0.000000 BFGS: 231 16:03:20 -106.131983 0.000000 BFGS: 232 16:03:20 -106.131983 0.000000 BFGS: 233 16:03:20 -106.131983 0.000000 BFGS: 234 16:03:20 -106.131983 0.000000 BFGS: 235 16:03:20 -106.131983 0.000000 BFGS: 236 16:03:20 -106.131983 0.000000 BFGS: 237 16:03:20 -106.131983 0.000000 BFGS: 238 16:03:20 -106.131983 0.000000 BFGS: 239 16:03:20 -106.131983 0.000000 BFGS: 240 16:03:20 -106.131983 0.000000 BFGS: 241 16:03:20 -106.131983 0.000000 BFGS: 242 16:03:20 -106.131983 0.000000 BFGS: 243 16:03:20 -106.131983 0.000000 BFGS: 244 16:03:20 -106.131983 0.000000 BFGS: 245 16:03:20 -106.131983 0.000000 BFGS: 246 16:03:20 -106.131983 0.000000 BFGS: 247 16:03:20 -106.131983 0.000000 BFGS: 248 16:03:20 -106.131983 0.000000 BFGS: 249 16:03:20 -106.131983 0.000000 BFGS: 250 16:03:20 -106.131983 0.000000 BFGS: 251 16:03:20 -106.131983 0.000000 BFGS: 252 16:03:21 -106.131983 0.000000 BFGS: 253 16:03:21 -106.131983 0.000000 BFGS: 254 16:03:21 -106.131983 0.000000 BFGS: 255 16:03:21 -106.131983 0.000000 BFGS: 256 16:03:21 -106.131983 0.000000 BFGS: 257 16:03:21 -106.131983 0.000000 BFGS: 258 16:03:21 -106.131983 0.000000 BFGS: 259 16:03:21 -106.131983 0.000000 BFGS: 260 16:03:21 -106.131983 0.000000 BFGS: 261 16:03:21 -106.131983 0.000000 BFGS: 262 16:03:21 -106.131983 0.000000 BFGS: 263 16:03:21 -106.131983 0.000000 BFGS: 264 16:03:21 -106.131983 0.000000 BFGS: 265 16:03:21 -106.131983 0.000000 BFGS: 266 16:03:21 -106.131983 0.000000 BFGS: 267 16:03:21 -106.131983 0.000000 BFGS: 268 16:03:21 -106.131983 0.000000 BFGS: 269 16:03:21 -106.131983 0.000000 BFGS: 270 16:03:21 -106.131983 0.000000 BFGS: 271 16:03:21 -106.131983 0.000000 BFGS: 272 16:03:21 -106.131983 0.000000 BFGS: 273 16:03:21 -106.131983 0.000000 BFGS: 274 16:03:21 -106.131983 0.000000 BFGS: 275 16:03:21 -106.131983 0.000000 BFGS: 276 16:03:21 -106.131983 0.000000 BFGS: 277 16:03:21 -106.131983 0.000000 BFGS: 278 16:03:21 -106.131983 0.000000 BFGS: 279 16:03:21 -106.131983 0.000000 BFGS: 280 16:03:22 -106.131983 0.000000 BFGS: 281 16:03:22 -106.131983 0.000000 BFGS: 282 16:03:22 -106.131983 0.000000 BFGS: 283 16:03:22 -106.131983 0.000000 BFGS: 284 16:03:22 -106.131983 0.000000 BFGS: 285 16:03:22 -106.131983 0.000000 BFGS: 286 16:03:22 -106.131983 0.000000 BFGS: 287 16:03:22 -106.131983 0.000000 BFGS: 288 16:03:22 -106.131983 0.000000 Minimization converged after 288 steps. Maximum force component: 4.093836517042889e-09 eV/Angstrom Maximum stress component: 7.476227628621073e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.82813994 0.75093417 0.34021633] [0.29029526 0.57454243 0.44957423] [0.24369561 0.01046265 0.66493918] [0.04655543 0.19664639 0.17058811] [0.70387326 0.91284805 0.87533436] [0.52128262 0.36194819 0.02199656] [0.17180252 0.7146295 0.04675771] [0.81344588 0.40251587 0.6655609 ] [0.91858924 0.87063548 0.09462757] [0.03489959 0.68687468 0.56006828] [0.30176406 0.4779195 0.17979632] [0.5658566 0.17532309 0.79661042]] cellpar = Cell([[4.745692318123592, 0.0241795704480765, -0.07625396370284537], [-1.212527477497133, 4.702665242452569, -0.0381289525914136], [-0.44566536547880065, -0.24325707463921992, 5.834645544252362]]) forces = [[ 1.55955690e-10 -1.51754452e-09 6.06526453e-10] [-1.07051167e-09 -2.05915910e-09 -1.65102908e-09] [ 6.19244433e-12 -6.12381281e-10 1.79321312e-10] [ 7.32570538e-10 2.19295721e-10 1.31848141e-09] [ 4.09383652e-09 1.32343437e-09 -1.88184500e-10] [ 2.47166621e-09 1.99553421e-09 -4.31365037e-10] [-4.29734548e-10 2.57383753e-09 -1.80921184e-10] [-2.28697879e-09 -8.54161277e-10 6.45374689e-10] [-1.43749056e-09 1.61671185e-09 3.12836036e-09] [-1.55365393e-09 -1.58100181e-09 2.83854679e-10] [-1.29868839e-09 1.09805743e-09 -4.04652600e-09] [ 6.16829871e-10 -2.20260674e-09 3.36100872e-10]] stress = [ 7.47622763e-10 -3.03547838e-10 -4.22247610e-10 2.16213210e-10 -2.92707052e-10 -4.10808045e-10] energy per atom = -8.844331939115078 =============================================== ==== 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 16:03:24 -65.054872 14.018762 BFGS: 1 16:03:24 -69.603081 11.516883 BFGS: 2 16:03:24 -73.340678 8.914189 BFGS: 3 16:03:24 -76.093894 6.661306 BFGS: 4 16:03:24 -78.061285 4.721427 BFGS: 5 16:03:24 -79.478611 3.206336 BFGS: 6 16:03:24 -80.325692 2.329530 BFGS: 7 16:03:24 -80.850345 2.106034 BFGS: 8 16:03:24 -81.204529 1.873438 BFGS: 9 16:03:24 -81.480809 1.757624 BFGS: 10 16:03:24 -81.714360 1.835047 BFGS: 11 16:03:24 -81.947809 1.918535 BFGS: 12 16:03:24 -82.194085 2.010612 BFGS: 13 16:03:24 -82.443168 2.110922 BFGS: 14 16:03:24 -82.697281 2.221863 BFGS: 15 16:03:24 -82.954544 2.344996 BFGS: 16 16:03:24 -83.220841 2.468135 BFGS: 17 16:03:24 -83.500411 2.552566 BFGS: 18 16:03:24 -83.769591 2.641950 BFGS: 19 16:03:24 -84.128415 2.778425 BFGS: 20 16:03:24 -84.493624 2.974826 BFGS: 21 16:03:24 -84.876481 4.646967 BFGS: 22 16:03:24 -85.283095 7.039546 BFGS: 23 16:03:24 -85.719156 9.526770 BFGS: 24 16:03:24 -86.194823 11.934765 BFGS: 25 16:03:24 -86.725579 14.100464 BFGS: 26 16:03:24 -87.326530 15.927767 BFGS: 27 16:03:24 -87.924542 17.145438 BFGS: 28 16:03:24 -88.464614 17.414861 BFGS: 29 16:03:24 -88.961152 17.410549 BFGS: 30 16:03:24 -89.433167 16.235122 BFGS: 31 16:03:24 -89.957388 15.085182 BFGS: 32 16:03:24 -90.521964 11.982329 BFGS: 33 16:03:24 -91.058939 11.159784 BFGS: 34 16:03:24 -91.569208 9.354673 BFGS: 35 16:03:24 -92.033232 8.640070 BFGS: 36 16:03:24 -92.470446 7.897684 BFGS: 37 16:03:24 -92.889847 7.286402 BFGS: 38 16:03:24 -93.300743 6.788120 BFGS: 39 16:03:24 -93.704368 6.319555 BFGS: 40 16:03:24 -94.103385 5.930483 BFGS: 41 16:03:24 -94.491208 5.611897 BFGS: 42 16:03:24 -94.865578 5.378311 BFGS: 43 16:03:24 -95.222525 5.319626 BFGS: 44 16:03:24 -95.549025 5.404647 BFGS: 45 16:03:24 -95.832312 5.503104 BFGS: 46 16:03:24 -96.077351 5.225120 BFGS: 47 16:03:24 -96.291416 4.817423 BFGS: 48 16:03:24 -96.474069 4.276634 BFGS: 49 16:03:24 -96.642586 3.797979 BFGS: 50 16:03:24 -96.798647 3.364558 BFGS: 51 16:03:24 -96.932173 3.268391 BFGS: 52 16:03:25 -97.069497 3.288529 BFGS: 53 16:03:25 -97.202829 3.414155 BFGS: 54 16:03:25 -97.330363 3.582831 BFGS: 55 16:03:25 -97.449890 3.797868 BFGS: 56 16:03:25 -97.560849 4.061037 BFGS: 57 16:03:25 -97.664764 4.370588 BFGS: 58 16:03:25 -97.763560 4.709355 BFGS: 59 16:03:25 -97.858814 5.057033 BFGS: 60 16:03:25 -97.952986 5.410100 BFGS: 61 16:03:25 -98.046581 5.751054 BFGS: 62 16:03:25 -98.140008 6.080242 BFGS: 63 16:03:25 -98.232811 6.383496 BFGS: 64 16:03:25 -98.321893 6.650536 BFGS: 65 16:03:25 -98.409670 6.851810 BFGS: 66 16:03:25 -98.503330 7.032845 BFGS: 67 16:03:25 -98.602692 7.185286 BFGS: 68 16:03:25 -98.705379 7.285278 BFGS: 69 16:03:25 -98.810744 7.316790 BFGS: 70 16:03:25 -98.919369 7.275788 BFGS: 71 16:03:25 -99.030634 7.158411 BFGS: 72 16:03:25 -99.145303 6.961956 BFGS: 73 16:03:25 -99.264389 6.689246 BFGS: 74 16:03:25 -99.388428 6.352252 BFGS: 75 16:03:25 -99.518565 5.957597 BFGS: 76 16:03:25 -99.655311 5.524953 BFGS: 77 16:03:25 -99.797496 5.065997 BFGS: 78 16:03:25 -99.943585 4.598410 BFGS: 79 16:03:25 -100.092989 4.125981 BFGS: 80 16:03:25 -100.242900 3.660068 BFGS: 81 16:03:25 -100.394754 3.267844 BFGS: 82 16:03:25 -100.544049 2.887291 BFGS: 83 16:03:25 -100.694533 2.485107 BFGS: 84 16:03:25 -100.840735 2.114908 BFGS: 85 16:03:25 -100.988723 1.796017 BFGS: 86 16:03:25 -101.129102 1.783474 BFGS: 87 16:03:25 -101.271608 1.676773 BFGS: 88 16:03:25 -101.401034 1.731656 BFGS: 89 16:03:25 -101.535686 1.674376 BFGS: 90 16:03:25 -101.653470 1.735054 BFGS: 91 16:03:25 -101.779347 1.685656 BFGS: 92 16:03:25 -101.887404 1.728058 BFGS: 93 16:03:25 -102.000495 1.685740 BFGS: 94 16:03:25 -102.099535 1.702157 BFGS: 95 16:03:25 -102.199305 1.674830 BFGS: 96 16:03:25 -102.289354 1.657909 BFGS: 97 16:03:25 -102.378533 1.618879 BFGS: 98 16:03:25 -102.460028 1.648978 BFGS: 99 16:03:25 -102.540017 1.706520 BFGS: 100 16:03:25 -102.614350 1.743340 BFGS: 101 16:03:25 -102.687479 1.747458 BFGS: 102 16:03:25 -102.755894 1.741400 BFGS: 103 16:03:25 -102.824503 1.698981 BFGS: 104 16:03:25 -102.889170 1.649715 BFGS: 105 16:03:25 -102.954713 1.566346 BFGS: 106 16:03:25 -103.016552 1.483148 BFGS: 107 16:03:25 -103.079043 1.369619 BFGS: 108 16:03:25 -103.138287 1.258415 BFGS: 109 16:03:25 -103.197699 1.123911 BFGS: 110 16:03:25 -103.254325 1.000394 BFGS: 111 16:03:25 -103.311607 0.955471 BFGS: 112 16:03:25 -103.367244 0.906476 BFGS: 113 16:03:25 -103.426163 0.850184 BFGS: 114 16:03:25 -103.482589 0.779393 BFGS: 115 16:03:25 -103.539849 0.816266 BFGS: 116 16:03:25 -103.594084 0.791790 BFGS: 117 16:03:25 -103.650839 0.725608 BFGS: 118 16:03:25 -103.704865 0.804074 BFGS: 119 16:03:25 -103.762060 0.989598 BFGS: 120 16:03:25 -103.829376 1.008173 BFGS: 121 16:03:25 -103.912440 1.046568 BFGS: 122 16:03:25 -103.996099 1.397068 BFGS: 123 16:03:25 -104.079112 1.807206 BFGS: 124 16:03:25 -104.163440 2.218882 BFGS: 125 16:03:25 -104.248160 2.628052 BFGS: 126 16:03:25 -104.335582 3.019172 BFGS: 127 16:03:25 -104.425598 3.382244 BFGS: 128 16:03:25 -104.523723 3.686463 BFGS: 129 16:03:25 -104.636176 3.901381 BFGS: 130 16:03:25 -104.767710 3.995438 BFGS: 131 16:03:25 -104.935564 3.899131 BFGS: 132 16:03:25 -105.129177 3.706510 BFGS: 133 16:03:25 -105.345129 3.531989 BFGS: 134 16:03:25 -105.585136 3.456193 BFGS: 135 16:03:25 -105.815743 3.441409 BFGS: 136 16:03:25 -106.109102 3.272197 BFGS: 137 16:03:25 -106.318782 3.224827 BFGS: 138 16:03:25 -106.659364 2.865291 BFGS: 139 16:03:26 -106.871375 2.710624 BFGS: 140 16:03:26 -107.153688 2.333010 BFGS: 141 16:03:26 -107.366534 2.147324 BFGS: 142 16:03:26 -107.608631 2.333197 BFGS: 143 16:03:26 -107.785527 2.367100 BFGS: 144 16:03:26 -107.949283 2.279333 BFGS: 145 16:03:26 -108.073901 2.077421 BFGS: 146 16:03:26 -108.187411 1.766947 BFGS: 147 16:03:26 -108.270054 1.550478 BFGS: 148 16:03:26 -108.318487 1.390907 BFGS: 149 16:03:26 -108.377185 1.008213 BFGS: 150 16:03:26 -108.434184 0.853401 BFGS: 151 16:03:26 -108.481189 0.801518 BFGS: 152 16:03:26 -108.517882 0.674543 BFGS: 153 16:03:26 -108.535034 0.563907 BFGS: 154 16:03:26 -108.545083 0.464041 BFGS: 155 16:03:26 -108.555295 0.304064 BFGS: 156 16:03:26 -108.562580 0.196383 BFGS: 157 16:03:26 -108.566907 0.157849 BFGS: 158 16:03:26 -108.568901 0.150596 BFGS: 159 16:03:26 -108.570536 0.145063 BFGS: 160 16:03:26 -108.572278 0.156881 BFGS: 161 16:03:26 -108.574125 0.152315 BFGS: 162 16:03:26 -108.575671 0.123893 BFGS: 163 16:03:26 -108.576789 0.105059 BFGS: 164 16:03:26 -108.577706 0.117788 BFGS: 165 16:03:26 -108.578577 0.101660 BFGS: 166 16:03:26 -108.579442 0.111027 BFGS: 167 16:03:26 -108.580375 0.097510 BFGS: 168 16:03:26 -108.581314 0.088358 BFGS: 169 16:03:26 -108.582052 0.091189 BFGS: 170 16:03:26 -108.582473 0.080852 BFGS: 171 16:03:26 -108.582695 0.070269 BFGS: 172 16:03:26 -108.582865 0.060214 BFGS: 173 16:03:26 -108.583051 0.055115 BFGS: 174 16:03:26 -108.583255 0.065833 BFGS: 175 16:03:26 -108.583462 0.080505 BFGS: 176 16:03:26 -108.583646 0.081139 BFGS: 177 16:03:26 -108.583799 0.068126 BFGS: 178 16:03:26 -108.583937 0.064542 BFGS: 179 16:03:26 -108.584095 0.073632 BFGS: 180 16:03:27 -108.584310 0.082204 BFGS: 181 16:03:27 -108.584616 0.094386 BFGS: 182 16:03:27 -108.585023 0.102957 BFGS: 183 16:03:27 -108.585478 0.108711 BFGS: 184 16:03:27 -108.585879 0.101631 BFGS: 185 16:03:27 -108.586146 0.094311 BFGS: 186 16:03:27 -108.586309 0.084920 BFGS: 187 16:03:27 -108.586455 0.081693 BFGS: 188 16:03:27 -108.586692 0.075076 BFGS: 189 16:03:27 -108.587123 0.072657 BFGS: 190 16:03:27 -108.587835 0.080880 BFGS: 191 16:03:27 -108.588644 0.084907 BFGS: 192 16:03:27 -108.589333 0.077130 BFGS: 193 16:03:27 -108.589978 0.063693 BFGS: 194 16:03:27 -108.590518 0.062454 BFGS: 195 16:03:27 -108.591215 0.075152 BFGS: 196 16:03:27 -108.592203 0.103639 BFGS: 197 16:03:27 -108.593566 0.166516 BFGS: 198 16:03:27 -108.594185 0.150398 BFGS: 199 16:03:27 -108.595906 0.134626 BFGS: 200 16:03:27 -108.597071 0.119727 BFGS: 201 16:03:27 -108.597932 0.114427 BFGS: 202 16:03:27 -108.599161 0.136580 BFGS: 203 16:03:27 -108.600555 0.144634 BFGS: 204 16:03:27 -108.602504 0.139287 BFGS: 205 16:03:27 -108.604647 0.168969 BFGS: 206 16:03:27 -108.607393 0.223809 BFGS: 207 16:03:27 -108.610966 0.285036 BFGS: 208 16:03:27 -108.614814 0.386141 BFGS: 209 16:03:27 -108.617148 0.421121 BFGS: 210 16:03:27 -108.621371 0.450677 BFGS: 211 16:03:27 -108.624784 0.433637 BFGS: 212 16:03:27 -108.628801 0.425016 BFGS: 213 16:03:27 -108.631639 0.417425 BFGS: 214 16:03:27 -108.634289 0.418750 BFGS: 215 16:03:27 -108.636670 0.480280 BFGS: 216 16:03:27 -108.639568 0.509110 BFGS: 217 16:03:27 -108.645258 0.563340 BFGS: 218 16:03:27 -108.650565 0.589636 BFGS: 219 16:03:27 -108.655436 0.606471 BFGS: 220 16:03:27 -108.658777 0.611406 BFGS: 221 16:03:27 -108.660567 0.612097 BFGS: 222 16:03:27 -108.661691 0.606728 BFGS: 223 16:03:27 -108.662460 0.599520 BFGS: 224 16:03:27 -108.662942 0.592618 BFGS: 225 16:03:27 -108.663287 0.589827 BFGS: 226 16:03:27 -108.663613 0.591450 BFGS: 227 16:03:27 -108.664005 0.598634 BFGS: 228 16:03:27 -108.664482 0.609326 BFGS: 229 16:03:27 -108.665004 0.617780 BFGS: 230 16:03:27 -108.665569 0.616486 BFGS: 231 16:03:27 -108.666250 0.599816 BFGS: 232 16:03:27 -108.667101 0.564957 BFGS: 233 16:03:27 -108.667963 0.514518 BFGS: 234 16:03:27 -108.668475 0.483554 BFGS: 235 16:03:27 -108.668668 0.475100 BFGS: 236 16:03:28 -108.668776 0.485314 BFGS: 237 16:03:28 -108.668876 0.494701 BFGS: 238 16:03:28 -108.669015 0.504727 BFGS: 239 16:03:28 -108.669100 0.503396 BFGS: 240 16:03:28 -108.669164 0.496348 BFGS: 241 16:03:28 -108.669212 0.488049 BFGS: 242 16:03:28 -108.669258 0.481282 BFGS: 243 16:03:28 -108.669302 0.477619 BFGS: 244 16:03:28 -108.669360 0.476899 BFGS: 245 16:03:28 -108.669459 0.477754 BFGS: 246 16:03:28 -108.669663 0.479353 BFGS: 247 16:03:28 -108.670096 0.478467 BFGS: 248 16:03:28 -108.671019 0.468520 BFGS: 249 16:03:28 -108.672452 0.445198 BFGS: 250 16:03:28 -108.674010 0.417320 BFGS: 251 16:03:28 -108.675686 0.386380 BFGS: 252 16:03:28 -108.677417 0.354227 BFGS: 253 16:03:28 -108.679135 0.321704 BFGS: 254 16:03:28 -108.680785 0.288463 BFGS: 255 16:03:28 -108.682315 0.254585 BFGS: 256 16:03:28 -108.683683 0.219829 BFGS: 257 16:03:28 -108.684859 0.183837 BFGS: 258 16:03:28 -108.685812 0.146950 BFGS: 259 16:03:28 -108.686525 0.108659 BFGS: 260 16:03:28 -108.686986 0.068496 BFGS: 261 16:03:28 -108.687192 0.035446 BFGS: 262 16:03:28 -108.687230 0.031182 BFGS: 263 16:03:28 -108.687298 0.012473 BFGS: 264 16:03:28 -108.687312 0.004290 BFGS: 265 16:03:28 -108.687316 0.002243 BFGS: 266 16:03:28 -108.687316 0.001231 BFGS: 267 16:03:28 -108.687316 0.000368 BFGS: 268 16:03:28 -108.687316 0.000127 BFGS: 269 16:03:28 -108.687316 0.000063 BFGS: 270 16:03:28 -108.687316 0.000037 BFGS: 271 16:03:28 -108.687316 0.000010 BFGS: 272 16:03:28 -108.687316 0.000005 BFGS: 273 16:03:28 -108.687316 0.000002 BFGS: 274 16:03:28 -108.687316 0.000001 BFGS: 275 16:03:28 -108.687316 0.000000 BFGS: 276 16:03:28 -108.687316 0.000000 BFGS: 277 16:03:28 -108.687316 0.000000 BFGS: 278 16:03:28 -108.687316 0.000000 BFGS: 279 16:03:28 -108.687316 0.000000 Minimization converged after 279 steps. Maximum force component: 5.960208941088829e-09 eV/Angstrom Maximum stress component: 2.059722998136968e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.27028332 0.00303919 0.96982056] [0.72971668 0.99696081 0.50716277] [0.926134 0.78654962 0.26495397] [0.9771238 0.33463319 0.60908628] [0.073866 0.21345038 0.21202937] [0.0228762 0.66536681 0.86789706] [0.46711719 0.6613653 0.41636544] [0.53288281 0.33863469 0.06061789] [0.82485087 0.23105783 0.34183335] [0.17514913 0.76894217 0.13514998] [0.78709383 0.76372547 0.52394703] [0.21290617 0.23627453 0.9530363 ]] cellpar = Cell([[4.730433175544621, -0.4295147179835216, -1.1333866442429796], [0.08487699549113706, 6.687984177447578, 1.6033607665947938], [-0.6806470156953799, 0.6247255578465775, 4.81366629566385]]) forces = [[-2.08856160e-09 -1.33277975e-09 -2.43533311e-09] [ 3.91819549e-09 -4.72750547e-10 1.31844838e-09] [-7.42041653e-10 -1.12123015e-10 2.41168284e-09] [ 2.27105211e-10 -1.90716200e-09 4.03230009e-10] [-4.65085271e-10 -6.57453525e-10 -2.23814667e-09] [ 2.76594174e-09 2.13624431e-09 1.56231221e-09] [-3.71587917e-09 3.58278694e-09 -2.67861202e-09] [-3.95540237e-09 -1.40315446e-09 -2.76081427e-09] [ 5.05179080e-09 2.73428437e-09 1.76071159e-09] [ 5.96020894e-09 -2.41767280e-09 1.83081888e-10] [-3.29689765e-09 -2.45377755e-09 -1.91300390e-09] [-3.65937178e-09 2.30355288e-09 4.38644724e-09]] stress = [ 2.05972300e-10 1.29387299e-11 -4.78571408e-11 -6.33896522e-11 -6.08821119e-11 3.13306980e-11] energy per atom = -9.057276366444599 =============================================== ==== 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 16:03:30 -54.161456 189.907584 BFGS: 1 16:03:30 -69.092737 113.365112 BFGS: 2 16:03:30 -75.423148 91.291591 BFGS: 3 16:03:30 -80.635613 73.321126 BFGS: 4 16:03:30 -83.766252 61.770729 BFGS: 5 16:03:30 -86.078870 52.282992 BFGS: 6 16:03:30 -88.016652 43.955051 BFGS: 7 16:03:30 -89.730574 36.659015 BFGS: 8 16:03:30 -91.239717 30.573043 BFGS: 9 16:03:30 -92.553452 25.458338 BFGS: 10 16:03:30 -93.695073 21.087210 BFGS: 11 16:03:30 -94.694228 17.367367 BFGS: 12 16:03:30 -95.575075 14.190068 BFGS: 13 16:03:30 -96.356337 11.537098 BFGS: 14 16:03:31 -96.998545 9.512835 BFGS: 15 16:03:31 -97.551526 7.936066 BFGS: 16 16:03:31 -98.043268 6.693030 BFGS: 17 16:03:31 -98.492069 5.688888 BFGS: 18 16:03:31 -98.909280 4.878464 BFGS: 19 16:03:31 -99.303050 4.206003 BFGS: 20 16:03:31 -99.678069 3.642373 BFGS: 21 16:03:31 -100.037275 3.164522 BFGS: 22 16:03:31 -100.382248 2.780901 BFGS: 23 16:03:31 -100.712139 2.567263 BFGS: 24 16:03:31 -101.030329 2.388548 BFGS: 25 16:03:31 -101.310624 2.260134 BFGS: 26 16:03:31 -101.540241 2.157541 BFGS: 27 16:03:31 -101.727775 2.060894 BFGS: 28 16:03:31 -101.892860 1.962894 BFGS: 29 16:03:31 -102.045475 1.865467 BFGS: 30 16:03:31 -102.189899 1.818089 BFGS: 31 16:03:31 -102.328327 1.789477 BFGS: 32 16:03:31 -102.461676 1.738425 BFGS: 33 16:03:31 -102.590479 1.674406 BFGS: 34 16:03:31 -102.714664 1.669952 BFGS: 35 16:03:31 -102.833797 1.660129 BFGS: 36 16:03:32 -102.946815 1.603063 BFGS: 37 16:03:32 -103.052502 1.512477 BFGS: 38 16:03:32 -103.149626 1.384227 BFGS: 39 16:03:32 -103.237426 1.248794 BFGS: 40 16:03:32 -103.315933 1.152950 BFGS: 41 16:03:32 -103.385547 1.104080 BFGS: 42 16:03:32 -103.447653 1.056849 BFGS: 43 16:03:32 -103.503422 1.022359 BFGS: 44 16:03:32 -103.554495 0.996501 BFGS: 45 16:03:32 -103.602116 0.983429 BFGS: 46 16:03:32 -103.647356 0.983875 BFGS: 47 16:03:32 -103.690744 0.995451 BFGS: 48 16:03:32 -103.732950 1.016784 BFGS: 49 16:03:32 -103.774546 1.042741 BFGS: 50 16:03:32 -103.816137 1.071727 BFGS: 51 16:03:32 -103.858056 1.098914 BFGS: 52 16:03:32 -103.900829 1.124518 BFGS: 53 16:03:32 -103.944848 1.149173 BFGS: 54 16:03:32 -103.990214 1.171191 BFGS: 55 16:03:32 -104.037263 1.189392 BFGS: 56 16:03:32 -104.086000 1.203092 BFGS: 57 16:03:32 -104.136163 1.214393 BFGS: 58 16:03:32 -104.187868 1.244586 BFGS: 59 16:03:33 -104.241205 1.299830 BFGS: 60 16:03:33 -104.296224 1.356019 BFGS: 61 16:03:33 -104.353158 1.412954 BFGS: 62 16:03:33 -104.411722 1.464390 BFGS: 63 16:03:33 -104.471156 1.513420 BFGS: 64 16:03:33 -104.532238 1.571650 BFGS: 65 16:03:33 -104.595062 1.634181 BFGS: 66 16:03:33 -104.659162 1.687978 BFGS: 67 16:03:33 -104.724183 1.723119 BFGS: 68 16:03:33 -104.789928 1.733254 BFGS: 69 16:03:33 -104.856281 1.841755 BFGS: 70 16:03:33 -104.923528 2.045533 BFGS: 71 16:03:33 -104.992812 2.213268 BFGS: 72 16:03:33 -105.067327 2.297551 BFGS: 73 16:03:33 -105.158181 2.295983 BFGS: 74 16:03:33 -105.305192 2.134309 BFGS: 75 16:03:33 -105.405388 2.102435 BFGS: 76 16:03:33 -105.507083 2.156265 BFGS: 77 16:03:33 -105.609446 2.164056 BFGS: 78 16:03:33 -105.714845 2.115593 BFGS: 79 16:03:33 -105.821046 2.042897 BFGS: 80 16:03:33 -105.928413 1.940455 BFGS: 81 16:03:33 -106.034850 1.832671 BFGS: 82 16:03:33 -106.140922 1.701219 BFGS: 83 16:03:33 -106.244410 1.578838 BFGS: 84 16:03:34 -106.346414 1.434143 BFGS: 85 16:03:34 -106.444825 1.436671 BFGS: 86 16:03:34 -106.541412 1.406385 BFGS: 87 16:03:34 -106.634352 1.404171 BFGS: 88 16:03:34 -106.726460 1.389503 BFGS: 89 16:03:34 -106.816086 1.410978 BFGS: 90 16:03:34 -106.907168 1.448455 BFGS: 91 16:03:34 -106.996557 1.495756 BFGS: 92 16:03:34 -107.090450 1.559304 BFGS: 93 16:03:34 -107.183826 1.628025 BFGS: 94 16:03:34 -107.282966 1.708789 BFGS: 95 16:03:34 -107.383220 1.786280 BFGS: 96 16:03:34 -107.487665 1.857543 BFGS: 97 16:03:34 -107.593291 2.010508 BFGS: 98 16:03:34 -107.700653 2.145830 BFGS: 99 16:03:34 -107.806375 2.209874 BFGS: 100 16:03:34 -107.907703 2.149975 BFGS: 101 16:03:34 -107.998033 1.902763 BFGS: 102 16:03:34 -108.074254 1.432913 BFGS: 103 16:03:34 -108.154266 1.309652 BFGS: 104 16:03:34 -108.284956 1.285055 BFGS: 105 16:03:34 -108.451971 1.230134 BFGS: 106 16:03:34 -108.573613 0.995793 BFGS: 107 16:03:34 -108.649687 0.900876 BFGS: 108 16:03:34 -108.706009 0.992949 BFGS: 109 16:03:34 -108.756199 0.979041 BFGS: 110 16:03:34 -108.804245 0.818084 BFGS: 111 16:03:34 -108.849303 0.552994 BFGS: 112 16:03:34 -108.889398 0.624658 BFGS: 113 16:03:35 -108.932225 0.605983 BFGS: 114 16:03:35 -108.968382 0.655539 BFGS: 115 16:03:35 -108.998890 0.709048 BFGS: 116 16:03:35 -109.025588 0.722199 BFGS: 117 16:03:35 -109.051741 0.708772 BFGS: 118 16:03:35 -109.078901 0.693066 BFGS: 119 16:03:35 -109.107248 0.670479 BFGS: 120 16:03:35 -109.135936 0.686553 BFGS: 121 16:03:35 -109.164021 0.683009 BFGS: 122 16:03:35 -109.191282 0.664480 BFGS: 123 16:03:35 -109.217689 0.636032 BFGS: 124 16:03:35 -109.243295 0.601716 BFGS: 125 16:03:35 -109.268314 0.560776 BFGS: 126 16:03:35 -109.292283 0.568639 BFGS: 127 16:03:35 -109.315628 0.564819 BFGS: 128 16:03:35 -109.337990 0.529492 BFGS: 129 16:03:35 -109.359210 0.443690 BFGS: 130 16:03:35 -109.374725 0.387929 BFGS: 131 16:03:35 -109.382149 0.319307 BFGS: 132 16:03:35 -109.389112 0.217829 BFGS: 133 16:03:35 -109.392370 0.183539 BFGS: 134 16:03:35 -109.396674 0.193633 BFGS: 135 16:03:35 -109.401576 0.192365 BFGS: 136 16:03:35 -109.406258 0.195403 BFGS: 137 16:03:35 -109.408915 0.209079 BFGS: 138 16:03:35 -109.410479 0.208292 BFGS: 139 16:03:35 -109.411865 0.189241 BFGS: 140 16:03:35 -109.413287 0.177228 BFGS: 141 16:03:36 -109.414364 0.188995 BFGS: 142 16:03:36 -109.415006 0.180784 BFGS: 143 16:03:36 -109.415411 0.183038 BFGS: 144 16:03:36 -109.415756 0.182190 BFGS: 145 16:03:36 -109.416059 0.173808 BFGS: 146 16:03:36 -109.416304 0.174218 BFGS: 147 16:03:36 -109.416527 0.180498 BFGS: 148 16:03:36 -109.416746 0.182812 BFGS: 149 16:03:36 -109.416926 0.174347 BFGS: 150 16:03:36 -109.417042 0.160315 BFGS: 151 16:03:36 -109.417114 0.147070 BFGS: 152 16:03:36 -109.417178 0.152274 BFGS: 153 16:03:36 -109.417253 0.156494 BFGS: 154 16:03:36 -109.417354 0.158306 BFGS: 155 16:03:36 -109.417493 0.157490 BFGS: 156 16:03:36 -109.417681 0.153581 BFGS: 157 16:03:36 -109.417906 0.152863 BFGS: 158 16:03:36 -109.418124 0.163531 BFGS: 159 16:03:36 -109.418286 0.159309 BFGS: 160 16:03:36 -109.418390 0.146684 BFGS: 161 16:03:36 -109.418465 0.128905 BFGS: 162 16:03:36 -109.418540 0.113715 BFGS: 163 16:03:36 -109.418641 0.102843 BFGS: 164 16:03:36 -109.418801 0.089602 BFGS: 165 16:03:36 -109.419057 0.072687 BFGS: 166 16:03:36 -109.419420 0.063539 BFGS: 167 16:03:36 -109.419823 0.068351 BFGS: 168 16:03:37 -109.420151 0.054504 BFGS: 169 16:03:37 -109.420370 0.045350 BFGS: 170 16:03:37 -109.420520 0.037458 BFGS: 171 16:03:37 -109.420633 0.024381 BFGS: 172 16:03:37 -109.420712 0.021505 BFGS: 173 16:03:37 -109.420768 0.015073 BFGS: 174 16:03:37 -109.420817 0.022326 BFGS: 175 16:03:37 -109.420874 0.023693 BFGS: 176 16:03:37 -109.420942 0.029920 BFGS: 177 16:03:37 -109.421009 0.027695 BFGS: 178 16:03:37 -109.421055 0.017679 BFGS: 179 16:03:37 -109.421075 0.010273 BFGS: 180 16:03:37 -109.421085 0.011086 BFGS: 181 16:03:37 -109.421093 0.009714 BFGS: 182 16:03:37 -109.421101 0.008172 BFGS: 183 16:03:37 -109.421107 0.005337 BFGS: 184 16:03:37 -109.421110 0.004575 BFGS: 185 16:03:37 -109.421111 0.005351 BFGS: 186 16:03:37 -109.421112 0.005367 BFGS: 187 16:03:37 -109.421114 0.004788 BFGS: 188 16:03:38 -109.421116 0.004361 BFGS: 189 16:03:38 -109.421118 0.003844 BFGS: 190 16:03:38 -109.421120 0.003452 BFGS: 191 16:03:38 -109.421121 0.002328 BFGS: 192 16:03:38 -109.421121 0.001632 BFGS: 193 16:03:38 -109.421121 0.000970 BFGS: 194 16:03:38 -109.421122 0.000750 BFGS: 195 16:03:38 -109.421122 0.000811 BFGS: 196 16:03:38 -109.421122 0.000766 BFGS: 197 16:03:38 -109.421122 0.000665 BFGS: 198 16:03:38 -109.421122 0.000748 BFGS: 199 16:03:38 -109.421122 0.000724 BFGS: 200 16:03:38 -109.421122 0.000607 BFGS: 201 16:03:38 -109.421122 0.000334 BFGS: 202 16:03:38 -109.421122 0.000154 BFGS: 203 16:03:38 -109.421122 0.000089 BFGS: 204 16:03:38 -109.421122 0.000070 BFGS: 205 16:03:38 -109.421122 0.000074 BFGS: 206 16:03:38 -109.421122 0.000104 BFGS: 207 16:03:38 -109.421122 0.000158 BFGS: 208 16:03:38 -109.421122 0.000179 BFGS: 209 16:03:38 -109.421122 0.000118 BFGS: 210 16:03:38 -109.421122 0.000051 BFGS: 211 16:03:38 -109.421122 0.000013 BFGS: 212 16:03:39 -109.421122 0.000006 BFGS: 213 16:03:39 -109.421122 0.000002 BFGS: 214 16:03:39 -109.421122 0.000001 BFGS: 215 16:03:39 -109.421122 0.000000 BFGS: 216 16:03:39 -109.421122 0.000000 BFGS: 217 16:03:39 -109.421122 0.000000 BFGS: 218 16:03:39 -109.421122 0.000000 Minimization converged after 218 steps. Maximum force component: 5.1665196312263245e-09 eV/Angstrom Maximum stress component: 1.0206304813440874e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.12615628 0.98614555 0.32489064] [0.47328335 0.38000083 0.42483991] [0.97328335 0.38000083 0.57516009] [0.55805372 0.48614555 0.82489064] [0.62615628 0.98614555 0.67510936] [0.71092665 0.88000083 0.07516009] [0.05805372 0.48614555 0.17510936] [0.21092665 0.88000083 0.92483991] [0.0197745 0.80879862 0.12551102] [0.5197745 0.80879862 0.87448898] [0.1644355 0.30879862 0.37448898] [0.6644355 0.30879862 0.62551102]] cellpar = Cell([[4.941811645340826, 0.19663451635091667, 0.02148694411000384], [-0.19127205343199394, 4.830554344324817, -0.21516584614797257], [-0.03806812180447612, 0.27598172179794794, 6.229734388643643]]) forces = [[-2.68516075e-10 3.87378060e-09 7.27525680e-10] [ 1.95126933e-09 -1.68190207e-09 5.16651963e-09] [-1.51658494e-09 -1.04338969e-09 -2.84575974e-09] [-3.32791642e-09 -2.48452398e-09 -4.32225992e-10] [ 1.20371437e-09 1.03754173e-10 -1.67549119e-09] [ 8.24803524e-11 -9.05826999e-10 1.67430290e-09] [-2.95418688e-09 3.35069147e-09 2.11795757e-09] [ 1.65911237e-10 -6.29939584e-10 1.94622413e-09] [ 2.01907030e-09 -3.03014012e-09 -2.34509421e-09] [ 1.42696661e-09 3.35754781e-09 5.90052024e-10] [-4.08133861e-10 -2.42930912e-09 -4.21988262e-09] [ 1.62592700e-09 1.51925001e-09 -7.04137495e-10]] stress = [ 1.02063048e-10 4.21705046e-11 -2.54263211e-11 1.75743807e-11 2.70732228e-11 -1.55520494e-12] energy per atom = -9.118426825151207 =============================================== 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_aP12_2_4i_2i. 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_oP12_33_2a_a. Skipping parameter set 2. No parameter sets in this group successfully added a property instance. Skipping this group.