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 13:46:27 -105.442914 3.5682 BFGS: 1 13:46:27 -105.933285 1.2863 BFGS: 2 13:46:27 -106.006071 0.5557 BFGS: 3 13:46:27 -106.018047 0.4103 BFGS: 4 13:46:27 -106.033374 0.3804 BFGS: 5 13:46:27 -106.041659 0.4250 BFGS: 6 13:46:27 -106.053909 0.3539 BFGS: 7 13:46:27 -106.062088 0.2485 BFGS: 8 13:46:27 -106.069093 0.2030 BFGS: 9 13:46:27 -106.075692 0.2396 BFGS: 10 13:46:27 -106.081669 0.1833 BFGS: 11 13:46:27 -106.086986 0.1582 BFGS: 12 13:46:27 -106.092266 0.1897 BFGS: 13 13:46:27 -106.098626 0.2727 BFGS: 14 13:46:27 -106.105262 0.2739 BFGS: 15 13:46:27 -106.110579 0.1885 BFGS: 16 13:46:27 -106.114482 0.1513 BFGS: 17 13:46:27 -106.117961 0.1711 BFGS: 18 13:46:27 -106.121202 0.1627 BFGS: 19 13:46:27 -106.123637 0.1080 BFGS: 20 13:46:27 -106.124900 0.0732 BFGS: 21 13:46:27 -106.125615 0.0732 BFGS: 22 13:46:27 -106.126271 0.0693 BFGS: 23 13:46:27 -106.126989 0.0618 BFGS: 24 13:46:27 -106.127712 0.0651 BFGS: 25 13:46:27 -106.128273 0.0528 BFGS: 26 13:46:27 -106.128608 0.0440 BFGS: 27 13:46:27 -106.128819 0.0441 BFGS: 28 13:46:27 -106.129033 0.0488 BFGS: 29 13:46:27 -106.129338 0.0509 BFGS: 30 13:46:27 -106.129746 0.0548 BFGS: 31 13:46:27 -106.130164 0.0479 BFGS: 32 13:46:27 -106.130463 0.0355 BFGS: 33 13:46:27 -106.130630 0.0252 BFGS: 34 13:46:27 -106.130732 0.0217 BFGS: 35 13:46:27 -106.130811 0.0235 BFGS: 36 13:46:27 -106.130882 0.0229 BFGS: 37 13:46:27 -106.130960 0.0227 BFGS: 38 13:46:27 -106.131052 0.0260 BFGS: 39 13:46:27 -106.131153 0.0245 BFGS: 40 13:46:27 -106.131253 0.0232 BFGS: 41 13:46:27 -106.131353 0.0235 BFGS: 42 13:46:27 -106.131462 0.0249 BFGS: 43 13:46:27 -106.131577 0.0260 BFGS: 44 13:46:27 -106.131683 0.0268 BFGS: 45 13:46:27 -106.131761 0.0247 BFGS: 46 13:46:27 -106.131815 0.0191 BFGS: 47 13:46:27 -106.131853 0.0155 BFGS: 48 13:46:27 -106.131882 0.0134 BFGS: 49 13:46:27 -106.131905 0.0132 BFGS: 50 13:46:27 -106.131925 0.0117 BFGS: 51 13:46:27 -106.131939 0.0085 BFGS: 52 13:46:27 -106.131949 0.0070 BFGS: 53 13:46:27 -106.131954 0.0054 BFGS: 54 13:46:27 -106.131958 0.0048 BFGS: 55 13:46:27 -106.131962 0.0064 BFGS: 56 13:46:27 -106.131966 0.0062 BFGS: 57 13:46:27 -106.131971 0.0062 BFGS: 58 13:46:27 -106.131975 0.0071 BFGS: 59 13:46:27 -106.131978 0.0070 BFGS: 60 13:46:27 -106.131981 0.0053 BFGS: 61 13:46:27 -106.131982 0.0027 BFGS: 62 13:46:27 -106.131983 0.0014 BFGS: 63 13:46:27 -106.131983 0.0007 BFGS: 64 13:46:27 -106.131983 0.0005 BFGS: 65 13:46:27 -106.131983 0.0005 BFGS: 66 13:46:27 -106.131983 0.0007 BFGS: 67 13:46:27 -106.131983 0.0006 BFGS: 68 13:46:27 -106.131983 0.0005 BFGS: 69 13:46:27 -106.131983 0.0006 BFGS: 70 13:46:27 -106.131983 0.0006 BFGS: 71 13:46:27 -106.131983 0.0004 BFGS: 72 13:46:27 -106.131983 0.0002 BFGS: 73 13:46:27 -106.131983 0.0001 BFGS: 74 13:46:27 -106.131983 0.0001 BFGS: 75 13:46:27 -106.131983 0.0000 BFGS: 76 13:46:27 -106.131983 0.0000 BFGS: 77 13:46:27 -106.131983 0.0000 BFGS: 78 13:46:27 -106.131983 0.0000 BFGS: 79 13:46:27 -106.131983 0.0000 BFGS: 80 13:46:27 -106.131983 0.0000 BFGS: 81 13:46:27 -106.131983 0.0000 BFGS: 82 13:46:27 -106.131983 0.0000 BFGS: 83 13:46:27 -106.131983 0.0000 BFGS: 84 13:46:27 -106.131983 0.0000 BFGS: 85 13:46:27 -106.131983 0.0000 BFGS: 86 13:46:27 -106.131983 0.0000 BFGS: 87 13:46:27 -106.131983 0.0000 BFGS: 88 13:46:27 -106.131983 0.0000 BFGS: 89 13:46:27 -106.131983 0.0000 BFGS: 90 13:46:27 -106.131983 0.0000 BFGS: 91 13:46:27 -106.131983 0.0000 BFGS: 92 13:46:27 -106.131983 0.0000 BFGS: 93 13:46:27 -106.131983 0.0000 BFGS: 94 13:46:27 -106.131983 0.0000 BFGS: 95 13:46:27 -106.131983 0.0000 BFGS: 96 13:46:27 -106.131983 0.0000 BFGS: 97 13:46:27 -106.131983 0.0000 BFGS: 98 13:46:27 -106.131983 0.0000 BFGS: 99 13:46:27 -106.131983 0.0000 BFGS: 100 13:46:27 -106.131983 0.0000 BFGS: 101 13:46:27 -106.131983 0.0000 BFGS: 102 13:46:27 -106.131983 0.0000 BFGS: 103 13:46:27 -106.131983 0.0000 BFGS: 104 13:46:27 -106.131983 0.0000 BFGS: 105 13:46:27 -106.131983 0.0000 BFGS: 106 13:46:27 -106.131983 0.0000 BFGS: 107 13:46:27 -106.131983 0.0000 BFGS: 108 13:46:27 -106.131983 0.0000 BFGS: 109 13:46:27 -106.131983 0.0000 BFGS: 110 13:46:27 -106.131983 0.0000 BFGS: 111 13:46:27 -106.131983 0.0000 BFGS: 112 13:46:27 -106.131983 0.0000 BFGS: 113 13:46:27 -106.131983 0.0000 BFGS: 114 13:46:27 -106.131983 0.0000 BFGS: 115 13:46:27 -106.131983 0.0000 BFGS: 116 13:46:27 -106.131983 0.0000 BFGS: 117 13:46:27 -106.131983 0.0000 BFGS: 118 13:46:28 -106.131983 0.0000 BFGS: 119 13:46:28 -106.131983 0.0000 BFGS: 120 13:46:28 -106.131983 0.0000 BFGS: 121 13:46:28 -106.131983 0.0000 BFGS: 122 13:46:28 -106.131983 0.0000 BFGS: 123 13:46:28 -106.131983 0.0000 BFGS: 124 13:46:28 -106.131983 0.0000 BFGS: 125 13:46:28 -106.131983 0.0000 BFGS: 126 13:46:28 -106.131983 0.0000 BFGS: 127 13:46:28 -106.131983 0.0000 BFGS: 128 13:46:28 -106.131983 0.0000 BFGS: 129 13:46:28 -106.131983 0.0000 BFGS: 130 13:46:28 -106.131983 0.0000 BFGS: 131 13:46:28 -106.131983 0.0000 BFGS: 132 13:46:28 -106.131983 0.0000 BFGS: 133 13:46:28 -106.131983 0.0000 BFGS: 134 13:46:28 -106.131983 0.0000 BFGS: 135 13:46:28 -106.131983 0.0000 BFGS: 136 13:46:28 -106.131983 0.0000 BFGS: 137 13:46:28 -106.131983 0.0000 BFGS: 138 13:46:28 -106.131983 0.0000 BFGS: 139 13:46:28 -106.131983 0.0000 BFGS: 140 13:46:28 -106.131983 0.0000 BFGS: 141 13:46:28 -106.131983 0.0000 BFGS: 142 13:46:28 -106.131983 0.0000 BFGS: 143 13:46:28 -106.131983 0.0000 BFGS: 144 13:46:28 -106.131983 0.0000 BFGS: 145 13:46:28 -106.131983 0.0000 BFGS: 146 13:46:28 -106.131983 0.0000 BFGS: 147 13:46:28 -106.131983 0.0000 BFGS: 148 13:46:28 -106.131983 0.0000 BFGS: 149 13:46:28 -106.131983 0.0000 BFGS: 150 13:46:28 -106.131983 0.0000 BFGS: 151 13:46:28 -106.131983 0.0000 BFGS: 152 13:46:28 -106.131983 0.0000 BFGS: 153 13:46:28 -106.131983 0.0000 BFGS: 154 13:46:28 -106.131983 0.0000 BFGS: 155 13:46:28 -106.131983 0.0000 BFGS: 156 13:46:28 -106.131983 0.0000 BFGS: 157 13:46:28 -106.131983 0.0000 BFGS: 158 13:46:28 -106.131983 0.0000 BFGS: 159 13:46:28 -106.131983 0.0000 BFGS: 160 13:46:28 -106.131983 0.0000 BFGS: 161 13:46:28 -106.131983 0.0000 BFGS: 162 13:46:28 -106.131983 0.0000 BFGS: 163 13:46:28 -106.131983 0.0000 BFGS: 164 13:46:28 -106.131983 0.0000 BFGS: 165 13:46:28 -106.131983 0.0000 BFGS: 166 13:46:28 -106.131983 0.0000 BFGS: 167 13:46:28 -106.131983 0.0000 BFGS: 168 13:46:28 -106.131983 0.0000 BFGS: 169 13:46:28 -106.131983 0.0000 BFGS: 170 13:46:28 -106.131983 0.0000 BFGS: 171 13:46:28 -106.131983 0.0000 BFGS: 172 13:46:28 -106.131983 0.0000 BFGS: 173 13:46:28 -106.131983 0.0000 BFGS: 174 13:46:28 -106.131983 0.0000 BFGS: 175 13:46:28 -106.131983 0.0000 BFGS: 176 13:46:28 -106.131983 0.0000 BFGS: 177 13:46:28 -106.131983 0.0000 BFGS: 178 13:46:28 -106.131983 0.0000 BFGS: 179 13:46:28 -106.131983 0.0000 BFGS: 180 13:46:28 -106.131983 0.0000 BFGS: 181 13:46:28 -106.131983 0.0000 BFGS: 182 13:46:28 -106.131983 0.0000 BFGS: 183 13:46:28 -106.131983 0.0000 BFGS: 184 13:46:28 -106.131983 0.0000 BFGS: 185 13:46:28 -106.131983 0.0000 BFGS: 186 13:46:28 -106.131983 0.0000 BFGS: 187 13:46:28 -106.131983 0.0000 BFGS: 188 13:46:28 -106.131983 0.0000 BFGS: 189 13:46:28 -106.131983 0.0000 BFGS: 190 13:46:28 -106.131983 0.0000 BFGS: 191 13:46:28 -106.131983 0.0000 BFGS: 192 13:46:28 -106.131983 0.0000 BFGS: 193 13:46:28 -106.131983 0.0000 BFGS: 194 13:46:28 -106.131983 0.0000 BFGS: 195 13:46:28 -106.131983 0.0000 BFGS: 196 13:46:28 -106.131983 0.0000 BFGS: 197 13:46:28 -106.131983 0.0000 BFGS: 198 13:46:28 -106.131983 0.0000 BFGS: 199 13:46:28 -106.131983 0.0000 BFGS: 200 13:46:28 -106.131983 0.0000 BFGS: 201 13:46:28 -106.131983 0.0000 BFGS: 202 13:46:28 -106.131983 0.0000 BFGS: 203 13:46:28 -106.131983 0.0000 BFGS: 204 13:46:28 -106.131983 0.0000 BFGS: 205 13:46:28 -106.131983 0.0000 BFGS: 206 13:46:28 -106.131983 0.0000 BFGS: 207 13:46:28 -106.131983 0.0000 BFGS: 208 13:46:28 -106.131983 0.0000 BFGS: 209 13:46:28 -106.131983 0.0000 BFGS: 210 13:46:28 -106.131983 0.0000 BFGS: 211 13:46:28 -106.131983 0.0000 BFGS: 212 13:46:28 -106.131983 0.0000 BFGS: 213 13:46:28 -106.131983 0.0000 BFGS: 214 13:46:28 -106.131983 0.0000 BFGS: 215 13:46:28 -106.131983 0.0000 BFGS: 216 13:46:28 -106.131983 0.0000 BFGS: 217 13:46:28 -106.131983 0.0000 BFGS: 218 13:46:28 -106.131983 0.0000 BFGS: 219 13:46:28 -106.131983 0.0000 BFGS: 220 13:46:28 -106.131983 0.0000 BFGS: 221 13:46:29 -106.131983 0.0000 BFGS: 222 13:46:29 -106.131983 0.0000 BFGS: 223 13:46:29 -106.131983 0.0000 BFGS: 224 13:46:29 -106.131983 0.0000 BFGS: 225 13:46:29 -106.131983 0.0000 BFGS: 226 13:46:29 -106.131983 0.0000 BFGS: 227 13:46:29 -106.131983 0.0000 BFGS: 228 13:46:29 -106.131983 0.0000 BFGS: 229 13:46:29 -106.131983 0.0000 BFGS: 230 13:46:29 -106.131983 0.0000 BFGS: 231 13:46:29 -106.131983 0.0000 BFGS: 232 13:46:29 -106.131983 0.0000 BFGS: 233 13:46:29 -106.131983 0.0000 BFGS: 234 13:46:29 -106.131983 0.0000 BFGS: 235 13:46:29 -106.131983 0.0000 BFGS: 236 13:46:29 -106.131983 0.0000 BFGS: 237 13:46:29 -106.131983 0.0000 BFGS: 238 13:46:29 -106.131983 0.0000 BFGS: 239 13:46:29 -106.131983 0.0000 BFGS: 240 13:46:29 -106.131983 0.0000 BFGS: 241 13:46:29 -106.131983 0.0000 BFGS: 242 13:46:29 -106.131983 0.0000 BFGS: 243 13:46:29 -106.131983 0.0000 BFGS: 244 13:46:29 -106.131983 0.0000 BFGS: 245 13:46:29 -106.131983 0.0000 BFGS: 246 13:46:29 -106.131983 0.0000 BFGS: 247 13:46:29 -106.131983 0.0000 BFGS: 248 13:46:29 -106.131983 0.0000 BFGS: 249 13:46:29 -106.131983 0.0000 BFGS: 250 13:46:29 -106.131983 0.0000 BFGS: 251 13:46:29 -106.131983 0.0000 BFGS: 252 13:46:29 -106.131983 0.0000 BFGS: 253 13:46:29 -106.131983 0.0000 BFGS: 254 13:46:29 -106.131983 0.0000 BFGS: 255 13:46:29 -106.131983 0.0000 BFGS: 256 13:46:29 -106.131983 0.0000 BFGS: 257 13:46:29 -106.131983 0.0000 BFGS: 258 13:46:29 -106.131983 0.0000 BFGS: 259 13:46:29 -106.131983 0.0000 BFGS: 260 13:46:29 -106.131983 0.0000 BFGS: 261 13:46:29 -106.131983 0.0000 BFGS: 262 13:46:29 -106.131983 0.0000 BFGS: 263 13:46:29 -106.131983 0.0000 BFGS: 264 13:46:29 -106.131983 0.0000 BFGS: 265 13:46:29 -106.131983 0.0000 BFGS: 266 13:46:29 -106.131983 0.0000 BFGS: 267 13:46:29 -106.131983 0.0000 BFGS: 268 13:46:29 -106.131983 0.0000 BFGS: 269 13:46:29 -106.131983 0.0000 BFGS: 270 13:46:29 -106.131983 0.0000 BFGS: 271 13:46:29 -106.131983 0.0000 BFGS: 272 13:46:29 -106.131983 0.0000 BFGS: 273 13:46:29 -106.131983 0.0000 BFGS: 274 13:46:29 -106.131983 0.0000 BFGS: 275 13:46:29 -106.131983 0.0000 BFGS: 276 13:46:29 -106.131983 0.0000 BFGS: 277 13:46:29 -106.131983 0.0000 BFGS: 278 13:46:29 -106.131983 0.0000 BFGS: 279 13:46:29 -106.131983 0.0000 BFGS: 280 13:46:29 -106.131983 0.0000 BFGS: 281 13:46:29 -106.131983 0.0000 BFGS: 282 13:46:29 -106.131983 0.0000 BFGS: 283 13:46:29 -106.131983 0.0000 BFGS: 284 13:46:29 -106.131983 0.0000 BFGS: 285 13:46:29 -106.131983 0.0000 BFGS: 286 13:46:29 -106.131983 0.0000 BFGS: 287 13:46:29 -106.131983 0.0000 BFGS: 288 13:46:29 -106.131983 0.0000 Minimization converged after 288 steps. Maximum force component: 4.093779527512927e-09 eV/Angstrom Maximum stress component: 7.476164143140374e-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([[4.745692318123583, 0.024179570448019685, -0.07625396370291383], [-1.2125274774970702, 4.702665242452585, -0.038128952591448925], [-0.4456653654787175, -0.24325707463914992, 5.834645544252373]]) forces = [[ 1.55814993e-10 -1.51751387e-09 6.06514699e-10] [-1.07049000e-09 -2.05910277e-09 -1.65096193e-09] [ 6.26198818e-12 -6.12328891e-10 1.79326221e-10] [ 7.32494428e-10 2.19145896e-10 1.31846536e-09] [ 4.09377953e-09 1.32345457e-09 -1.88241967e-10] [ 2.47169222e-09 1.99554068e-09 -4.31319616e-10] [-4.29636373e-10 2.57380718e-09 -1.80957363e-10] [-2.28695989e-09 -8.54150018e-10 6.45324445e-10] [-1.43750444e-09 1.61682127e-09 3.12845751e-09] [-1.55353825e-09 -1.58103226e-09 2.83857641e-10] [-1.29865065e-09 1.09803567e-09 -4.04650569e-09] [ 6.16741675e-10 -2.20267740e-09 3.36034994e-10]] stress = [ 7.47616414e-10 -3.03549131e-10 -4.22251177e-10 2.16213238e-10 -2.92706539e-10 -4.10806311e-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 13:46:31 -65.054872 14.0188 BFGS: 1 13:46:31 -69.603081 11.5169 BFGS: 2 13:46:31 -73.340678 8.9142 BFGS: 3 13:46:31 -76.093894 6.6613 BFGS: 4 13:46:31 -78.061285 4.7214 BFGS: 5 13:46:31 -79.478611 3.2063 BFGS: 6 13:46:31 -80.325692 2.3295 BFGS: 7 13:46:31 -80.850345 2.1060 BFGS: 8 13:46:31 -81.204529 1.8734 BFGS: 9 13:46:31 -81.480809 1.7576 BFGS: 10 13:46:31 -81.714360 1.8350 BFGS: 11 13:46:31 -81.947809 1.9185 BFGS: 12 13:46:31 -82.194085 2.0106 BFGS: 13 13:46:31 -82.443168 2.1109 BFGS: 14 13:46:31 -82.697281 2.2219 BFGS: 15 13:46:31 -82.954544 2.3450 BFGS: 16 13:46:31 -83.220841 2.4681 BFGS: 17 13:46:31 -83.500411 2.5526 BFGS: 18 13:46:31 -83.769591 2.6420 BFGS: 19 13:46:31 -84.128415 2.7784 BFGS: 20 13:46:31 -84.493624 2.9748 BFGS: 21 13:46:31 -84.876481 4.6470 BFGS: 22 13:46:31 -85.283095 7.0395 BFGS: 23 13:46:31 -85.719156 9.5268 BFGS: 24 13:46:31 -86.194823 11.9348 BFGS: 25 13:46:31 -86.725579 14.1005 BFGS: 26 13:46:31 -87.326530 15.9278 BFGS: 27 13:46:31 -87.924542 17.1454 BFGS: 28 13:46:31 -88.464614 17.4149 BFGS: 29 13:46:31 -88.961153 17.4105 BFGS: 30 13:46:31 -89.433167 16.2351 BFGS: 31 13:46:31 -89.957388 15.0852 BFGS: 32 13:46:31 -90.521964 11.9823 BFGS: 33 13:46:31 -91.058939 11.1598 BFGS: 34 13:46:31 -91.569208 9.3547 BFGS: 35 13:46:31 -92.033233 8.6401 BFGS: 36 13:46:31 -92.470446 7.8977 BFGS: 37 13:46:31 -92.889847 7.2864 BFGS: 38 13:46:31 -93.300743 6.7881 BFGS: 39 13:46:31 -93.704368 6.3196 BFGS: 40 13:46:31 -94.103385 5.9305 BFGS: 41 13:46:31 -94.491208 5.6119 BFGS: 42 13:46:31 -94.865578 5.3783 BFGS: 43 13:46:31 -95.222525 5.3196 BFGS: 44 13:46:31 -95.549025 5.4046 BFGS: 45 13:46:31 -95.832312 5.5031 BFGS: 46 13:46:31 -96.077351 5.2251 BFGS: 47 13:46:31 -96.291416 4.8174 BFGS: 48 13:46:31 -96.474069 4.2766 BFGS: 49 13:46:31 -96.642586 3.7980 BFGS: 50 13:46:31 -96.798647 3.3646 BFGS: 51 13:46:31 -96.932173 3.2684 BFGS: 52 13:46:31 -97.069497 3.2885 BFGS: 53 13:46:31 -97.202829 3.4142 BFGS: 54 13:46:31 -97.330363 3.5828 BFGS: 55 13:46:31 -97.449890 3.7979 BFGS: 56 13:46:31 -97.560849 4.0610 BFGS: 57 13:46:31 -97.664764 4.3706 BFGS: 58 13:46:31 -97.763560 4.7094 BFGS: 59 13:46:31 -97.858814 5.0570 BFGS: 60 13:46:31 -97.952986 5.4101 BFGS: 61 13:46:31 -98.046581 5.7511 BFGS: 62 13:46:31 -98.140008 6.0802 BFGS: 63 13:46:31 -98.232811 6.3835 BFGS: 64 13:46:31 -98.321893 6.6505 BFGS: 65 13:46:31 -98.409670 6.8518 BFGS: 66 13:46:31 -98.503330 7.0328 BFGS: 67 13:46:31 -98.602692 7.1853 BFGS: 68 13:46:31 -98.705379 7.2853 BFGS: 69 13:46:31 -98.810745 7.3168 BFGS: 70 13:46:31 -98.919369 7.2758 BFGS: 71 13:46:31 -99.030634 7.1584 BFGS: 72 13:46:31 -99.145303 6.9620 BFGS: 73 13:46:31 -99.264389 6.6892 BFGS: 74 13:46:31 -99.388429 6.3523 BFGS: 75 13:46:31 -99.518565 5.9576 BFGS: 76 13:46:31 -99.655311 5.5250 BFGS: 77 13:46:31 -99.797496 5.0660 BFGS: 78 13:46:31 -99.943585 4.5984 BFGS: 79 13:46:31 -100.092990 4.1260 BFGS: 80 13:46:31 -100.242900 3.6601 BFGS: 81 13:46:31 -100.394754 3.2678 BFGS: 82 13:46:31 -100.544049 2.8873 BFGS: 83 13:46:31 -100.694534 2.4851 BFGS: 84 13:46:31 -100.840735 2.1149 BFGS: 85 13:46:31 -100.988723 1.7960 BFGS: 86 13:46:31 -101.129102 1.7835 BFGS: 87 13:46:31 -101.271609 1.6768 BFGS: 88 13:46:31 -101.401034 1.7317 BFGS: 89 13:46:31 -101.535686 1.6744 BFGS: 90 13:46:31 -101.653470 1.7351 BFGS: 91 13:46:31 -101.779347 1.6857 BFGS: 92 13:46:31 -101.887404 1.7281 BFGS: 93 13:46:31 -102.000495 1.6857 BFGS: 94 13:46:31 -102.099535 1.7022 BFGS: 95 13:46:31 -102.199305 1.6748 BFGS: 96 13:46:31 -102.289354 1.6579 BFGS: 97 13:46:31 -102.378533 1.6189 BFGS: 98 13:46:31 -102.460028 1.6490 BFGS: 99 13:46:31 -102.540017 1.7065 BFGS: 100 13:46:31 -102.614350 1.7433 BFGS: 101 13:46:31 -102.687479 1.7475 BFGS: 102 13:46:31 -102.755894 1.7414 BFGS: 103 13:46:31 -102.824503 1.6990 BFGS: 104 13:46:31 -102.889170 1.6497 BFGS: 105 13:46:31 -102.954713 1.5663 BFGS: 106 13:46:31 -103.016552 1.4831 BFGS: 107 13:46:31 -103.079043 1.3696 BFGS: 108 13:46:31 -103.138287 1.2584 BFGS: 109 13:46:31 -103.197699 1.1239 BFGS: 110 13:46:32 -103.254325 1.0004 BFGS: 111 13:46:32 -103.311607 0.9555 BFGS: 112 13:46:32 -103.367244 0.9065 BFGS: 113 13:46:32 -103.426163 0.8502 BFGS: 114 13:46:32 -103.482589 0.7794 BFGS: 115 13:46:32 -103.539849 0.8163 BFGS: 116 13:46:32 -103.594084 0.7918 BFGS: 117 13:46:32 -103.650839 0.7256 BFGS: 118 13:46:32 -103.704865 0.8041 BFGS: 119 13:46:32 -103.762060 0.9896 BFGS: 120 13:46:32 -103.829376 1.0082 BFGS: 121 13:46:32 -103.912440 1.0466 BFGS: 122 13:46:32 -103.996099 1.3971 BFGS: 123 13:46:32 -104.079112 1.8072 BFGS: 124 13:46:32 -104.163440 2.2189 BFGS: 125 13:46:32 -104.248160 2.6281 BFGS: 126 13:46:32 -104.335582 3.0192 BFGS: 127 13:46:32 -104.425598 3.3822 BFGS: 128 13:46:32 -104.523723 3.6865 BFGS: 129 13:46:32 -104.636176 3.9014 BFGS: 130 13:46:32 -104.767710 3.9954 BFGS: 131 13:46:32 -104.935564 3.8991 BFGS: 132 13:46:32 -105.129177 3.7065 BFGS: 133 13:46:32 -105.345129 3.5320 BFGS: 134 13:46:32 -105.585136 3.4562 BFGS: 135 13:46:32 -105.815743 3.4414 BFGS: 136 13:46:32 -106.109102 3.2722 BFGS: 137 13:46:32 -106.318782 3.2248 BFGS: 138 13:46:32 -106.659364 2.8653 BFGS: 139 13:46:32 -106.871375 2.7106 BFGS: 140 13:46:32 -107.153688 2.3330 BFGS: 141 13:46:32 -107.366535 2.1473 BFGS: 142 13:46:32 -107.608631 2.3332 BFGS: 143 13:46:32 -107.785527 2.3671 BFGS: 144 13:46:32 -107.949284 2.2793 BFGS: 145 13:46:32 -108.073901 2.0774 BFGS: 146 13:46:32 -108.187411 1.7669 BFGS: 147 13:46:32 -108.270055 1.5505 BFGS: 148 13:46:32 -108.318487 1.3909 BFGS: 149 13:46:32 -108.377185 1.0082 BFGS: 150 13:46:32 -108.434185 0.8534 BFGS: 151 13:46:32 -108.481189 0.8015 BFGS: 152 13:46:32 -108.517882 0.6745 BFGS: 153 13:46:32 -108.535034 0.5639 BFGS: 154 13:46:32 -108.545083 0.4640 BFGS: 155 13:46:32 -108.555295 0.3041 BFGS: 156 13:46:32 -108.562580 0.1964 BFGS: 157 13:46:32 -108.566907 0.1578 BFGS: 158 13:46:32 -108.568901 0.1506 BFGS: 159 13:46:32 -108.570536 0.1451 BFGS: 160 13:46:32 -108.572278 0.1569 BFGS: 161 13:46:32 -108.574125 0.1523 BFGS: 162 13:46:32 -108.575671 0.1239 BFGS: 163 13:46:32 -108.576789 0.1051 BFGS: 164 13:46:32 -108.577706 0.1178 BFGS: 165 13:46:32 -108.578577 0.1017 BFGS: 166 13:46:32 -108.579442 0.1110 BFGS: 167 13:46:32 -108.580375 0.0975 BFGS: 168 13:46:32 -108.581314 0.0884 BFGS: 169 13:46:32 -108.582052 0.0912 BFGS: 170 13:46:32 -108.582473 0.0809 BFGS: 171 13:46:32 -108.582695 0.0703 BFGS: 172 13:46:32 -108.582865 0.0602 BFGS: 173 13:46:32 -108.583051 0.0551 BFGS: 174 13:46:32 -108.583255 0.0658 BFGS: 175 13:46:32 -108.583462 0.0805 BFGS: 176 13:46:32 -108.583646 0.0811 BFGS: 177 13:46:32 -108.583799 0.0681 BFGS: 178 13:46:32 -108.583937 0.0645 BFGS: 179 13:46:32 -108.584095 0.0736 BFGS: 180 13:46:32 -108.584310 0.0822 BFGS: 181 13:46:32 -108.584616 0.0944 BFGS: 182 13:46:32 -108.585023 0.1030 BFGS: 183 13:46:32 -108.585478 0.1087 BFGS: 184 13:46:32 -108.585879 0.1016 BFGS: 185 13:46:32 -108.586146 0.0943 BFGS: 186 13:46:32 -108.586309 0.0849 BFGS: 187 13:46:32 -108.586455 0.0817 BFGS: 188 13:46:32 -108.586692 0.0751 BFGS: 189 13:46:32 -108.587123 0.0727 BFGS: 190 13:46:32 -108.587835 0.0809 BFGS: 191 13:46:32 -108.588644 0.0849 BFGS: 192 13:46:32 -108.589333 0.0771 BFGS: 193 13:46:32 -108.589978 0.0637 BFGS: 194 13:46:32 -108.590518 0.0625 BFGS: 195 13:46:32 -108.591215 0.0752 BFGS: 196 13:46:32 -108.592203 0.1036 BFGS: 197 13:46:32 -108.593567 0.1665 BFGS: 198 13:46:32 -108.594185 0.1504 BFGS: 199 13:46:32 -108.595906 0.1346 BFGS: 200 13:46:32 -108.597071 0.1197 BFGS: 201 13:46:33 -108.597932 0.1144 BFGS: 202 13:46:33 -108.599161 0.1366 BFGS: 203 13:46:33 -108.600555 0.1446 BFGS: 204 13:46:33 -108.602504 0.1393 BFGS: 205 13:46:33 -108.604647 0.1690 BFGS: 206 13:46:33 -108.607393 0.2238 BFGS: 207 13:46:33 -108.610966 0.2850 BFGS: 208 13:46:33 -108.614814 0.3861 BFGS: 209 13:46:33 -108.617148 0.4211 BFGS: 210 13:46:33 -108.621371 0.4507 BFGS: 211 13:46:33 -108.624784 0.4336 BFGS: 212 13:46:33 -108.628802 0.4250 BFGS: 213 13:46:33 -108.631639 0.4174 BFGS: 214 13:46:33 -108.634289 0.4188 BFGS: 215 13:46:33 -108.636670 0.4803 BFGS: 216 13:46:33 -108.639568 0.5091 BFGS: 217 13:46:33 -108.645258 0.5633 BFGS: 218 13:46:33 -108.650565 0.5896 BFGS: 219 13:46:33 -108.655436 0.6065 BFGS: 220 13:46:33 -108.658777 0.6114 BFGS: 221 13:46:33 -108.660567 0.6121 BFGS: 222 13:46:33 -108.661691 0.6067 BFGS: 223 13:46:33 -108.662460 0.5995 BFGS: 224 13:46:33 -108.662942 0.5926 BFGS: 225 13:46:33 -108.663287 0.5898 BFGS: 226 13:46:33 -108.663613 0.5915 BFGS: 227 13:46:33 -108.664005 0.5986 BFGS: 228 13:46:33 -108.664482 0.6093 BFGS: 229 13:46:33 -108.665004 0.6178 BFGS: 230 13:46:33 -108.665569 0.6165 BFGS: 231 13:46:33 -108.666250 0.5998 BFGS: 232 13:46:33 -108.667100 0.5650 BFGS: 233 13:46:33 -108.667962 0.5144 BFGS: 234 13:46:33 -108.668474 0.4835 BFGS: 235 13:46:33 -108.668667 0.4749 BFGS: 236 13:46:33 -108.668775 0.4853 BFGS: 237 13:46:33 -108.668876 0.4950 BFGS: 238 13:46:33 -108.669013 0.5048 BFGS: 239 13:46:33 -108.669099 0.5035 BFGS: 240 13:46:33 -108.669164 0.4965 BFGS: 241 13:46:33 -108.669212 0.4881 BFGS: 242 13:46:33 -108.669257 0.4813 BFGS: 243 13:46:33 -108.669302 0.4776 BFGS: 244 13:46:33 -108.669359 0.4769 BFGS: 245 13:46:33 -108.669458 0.4777 BFGS: 246 13:46:33 -108.669660 0.4794 BFGS: 247 13:46:33 -108.670090 0.4787 BFGS: 248 13:46:33 -108.671007 0.4690 BFGS: 249 13:46:33 -108.672438 0.4458 BFGS: 250 13:46:33 -108.673995 0.4180 BFGS: 251 13:46:33 -108.675670 0.3870 BFGS: 252 13:46:33 -108.677402 0.3549 BFGS: 253 13:46:33 -108.679120 0.3223 BFGS: 254 13:46:33 -108.680772 0.2890 BFGS: 255 13:46:33 -108.682304 0.2551 BFGS: 256 13:46:33 -108.683674 0.2203 BFGS: 257 13:46:33 -108.684852 0.1843 BFGS: 258 13:46:33 -108.685807 0.1473 BFGS: 259 13:46:33 -108.686522 0.1090 BFGS: 260 13:46:33 -108.686984 0.0688 BFGS: 261 13:46:33 -108.687192 0.0354 BFGS: 262 13:46:33 -108.687230 0.0312 BFGS: 263 13:46:33 -108.687298 0.0125 BFGS: 264 13:46:33 -108.687312 0.0043 BFGS: 265 13:46:33 -108.687316 0.0022 BFGS: 266 13:46:33 -108.687316 0.0012 BFGS: 267 13:46:33 -108.687316 0.0004 BFGS: 268 13:46:33 -108.687316 0.0001 BFGS: 269 13:46:33 -108.687316 0.0001 BFGS: 270 13:46:33 -108.687316 0.0000 BFGS: 271 13:46:33 -108.687316 0.0000 BFGS: 272 13:46:33 -108.687316 0.0000 BFGS: 273 13:46:33 -108.687316 0.0000 BFGS: 274 13:46:33 -108.687316 0.0000 BFGS: 275 13:46:33 -108.687316 0.0000 BFGS: 276 13:46:33 -108.687316 0.0000 BFGS: 277 13:46:33 -108.687316 0.0000 BFGS: 278 13:46:33 -108.687316 0.0000 BFGS: 279 13:46:33 -108.687316 0.0000 Minimization converged after 279 steps. Maximum force component: 6.012272669033232e-09 eV/Angstrom Maximum stress component: 2.0981712303273705e-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([[4.730438662644909, -0.4295000714165781, -1.133369292996141], [0.08484281266432582, 6.687992904159439, 1.6033261742705616], [-0.680665108482868, 0.6247476931276624, 4.813660864515773]]) forces = [[-2.08020444e-09 -1.38970120e-09 -2.51586532e-09] [ 3.94520191e-09 -4.85782136e-10 1.37568384e-09] [-7.59478355e-10 -1.34433845e-10 2.44775737e-09] [ 2.59191682e-10 -1.95398030e-09 4.15820586e-10] [-5.03986903e-10 -6.34457832e-10 -2.23464235e-09] [ 2.79803480e-09 2.22813798e-09 1.66704489e-09] [-3.77267075e-09 3.63562489e-09 -2.68412660e-09] [-3.95703456e-09 -1.39261404e-09 -2.75900944e-09] [ 5.09403819e-09 2.77221824e-09 1.71932405e-09] [ 6.01227267e-09 -2.46379795e-09 1.10266026e-10] [-3.32805423e-09 -2.48576542e-09 -1.98445990e-09] [-3.70731550e-09 2.30455377e-09 4.44220330e-09]] stress = [ 2.09817123e-10 1.38573513e-11 -4.86928781e-11 -6.33401760e-11 -6.03905977e-11 3.14144077e-11] energy per atom = -9.057276366444592 =============================================== ==== 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 13:46:35 -54.161456 189.9076 BFGS: 1 13:46:35 -69.092737 113.3651 BFGS: 2 13:46:35 -75.423148 91.2916 BFGS: 3 13:46:35 -80.635613 73.3211 BFGS: 4 13:46:35 -83.766252 61.7707 BFGS: 5 13:46:35 -86.078870 52.2830 BFGS: 6 13:46:35 -88.016652 43.9551 BFGS: 7 13:46:35 -89.730574 36.6590 BFGS: 8 13:46:35 -91.239717 30.5730 BFGS: 9 13:46:35 -92.553452 25.4583 BFGS: 10 13:46:35 -93.695073 21.0872 BFGS: 11 13:46:35 -94.694228 17.3674 BFGS: 12 13:46:35 -95.575075 14.1901 BFGS: 13 13:46:35 -96.356337 11.5371 BFGS: 14 13:46:35 -96.998545 9.5128 BFGS: 15 13:46:35 -97.551526 7.9361 BFGS: 16 13:46:35 -98.043268 6.6930 BFGS: 17 13:46:35 -98.492069 5.6889 BFGS: 18 13:46:35 -98.909280 4.8785 BFGS: 19 13:46:35 -99.303050 4.2060 BFGS: 20 13:46:35 -99.678069 3.6424 BFGS: 21 13:46:35 -100.037275 3.1645 BFGS: 22 13:46:35 -100.382248 2.7809 BFGS: 23 13:46:35 -100.712139 2.5673 BFGS: 24 13:46:35 -101.030329 2.3885 BFGS: 25 13:46:35 -101.310624 2.2601 BFGS: 26 13:46:35 -101.540241 2.1575 BFGS: 27 13:46:35 -101.727775 2.0609 BFGS: 28 13:46:35 -101.892860 1.9629 BFGS: 29 13:46:35 -102.045475 1.8655 BFGS: 30 13:46:35 -102.189899 1.8181 BFGS: 31 13:46:35 -102.328327 1.7895 BFGS: 32 13:46:36 -102.461676 1.7384 BFGS: 33 13:46:36 -102.590479 1.6744 BFGS: 34 13:46:36 -102.714664 1.6700 BFGS: 35 13:46:36 -102.833797 1.6601 BFGS: 36 13:46:36 -102.946815 1.6031 BFGS: 37 13:46:36 -103.052502 1.5125 BFGS: 38 13:46:36 -103.149626 1.3842 BFGS: 39 13:46:36 -103.237426 1.2488 BFGS: 40 13:46:36 -103.315933 1.1530 BFGS: 41 13:46:36 -103.385547 1.1041 BFGS: 42 13:46:36 -103.447653 1.0568 BFGS: 43 13:46:36 -103.503422 1.0224 BFGS: 44 13:46:36 -103.554495 0.9965 BFGS: 45 13:46:36 -103.602116 0.9834 BFGS: 46 13:46:36 -103.647356 0.9839 BFGS: 47 13:46:36 -103.690744 0.9955 BFGS: 48 13:46:36 -103.732950 1.0168 BFGS: 49 13:46:36 -103.774546 1.0427 BFGS: 50 13:46:36 -103.816137 1.0717 BFGS: 51 13:46:36 -103.858056 1.0989 BFGS: 52 13:46:36 -103.900829 1.1245 BFGS: 53 13:46:36 -103.944848 1.1492 BFGS: 54 13:46:36 -103.990214 1.1712 BFGS: 55 13:46:36 -104.037263 1.1894 BFGS: 56 13:46:36 -104.086000 1.2031 BFGS: 57 13:46:36 -104.136163 1.2144 BFGS: 58 13:46:36 -104.187868 1.2446 BFGS: 59 13:46:36 -104.241205 1.2998 BFGS: 60 13:46:36 -104.296224 1.3560 BFGS: 61 13:46:36 -104.353158 1.4130 BFGS: 62 13:46:36 -104.411722 1.4644 BFGS: 63 13:46:36 -104.471156 1.5134 BFGS: 64 13:46:36 -104.532238 1.5716 BFGS: 65 13:46:36 -104.595062 1.6342 BFGS: 66 13:46:36 -104.659162 1.6880 BFGS: 67 13:46:36 -104.724183 1.7231 BFGS: 68 13:46:36 -104.789928 1.7333 BFGS: 69 13:46:36 -104.856281 1.8418 BFGS: 70 13:46:36 -104.923528 2.0455 BFGS: 71 13:46:36 -104.992812 2.2133 BFGS: 72 13:46:36 -105.067327 2.2976 BFGS: 73 13:46:36 -105.158181 2.2960 BFGS: 74 13:46:36 -105.305192 2.1343 BFGS: 75 13:46:36 -105.405388 2.1024 BFGS: 76 13:46:36 -105.507083 2.1563 BFGS: 77 13:46:36 -105.609446 2.1641 BFGS: 78 13:46:36 -105.714845 2.1156 BFGS: 79 13:46:36 -105.821046 2.0429 BFGS: 80 13:46:36 -105.928413 1.9405 BFGS: 81 13:46:36 -106.034850 1.8327 BFGS: 82 13:46:36 -106.140922 1.7012 BFGS: 83 13:46:36 -106.244410 1.5788 BFGS: 84 13:46:36 -106.346414 1.4341 BFGS: 85 13:46:36 -106.444825 1.4367 BFGS: 86 13:46:36 -106.541412 1.4064 BFGS: 87 13:46:36 -106.634352 1.4042 BFGS: 88 13:46:36 -106.726460 1.3895 BFGS: 89 13:46:36 -106.816086 1.4110 BFGS: 90 13:46:36 -106.907168 1.4485 BFGS: 91 13:46:36 -106.996557 1.4958 BFGS: 92 13:46:36 -107.090450 1.5593 BFGS: 93 13:46:36 -107.183826 1.6280 BFGS: 94 13:46:37 -107.282966 1.7088 BFGS: 95 13:46:37 -107.383220 1.7863 BFGS: 96 13:46:37 -107.487665 1.8575 BFGS: 97 13:46:37 -107.593291 2.0105 BFGS: 98 13:46:37 -107.700653 2.1458 BFGS: 99 13:46:37 -107.806375 2.2099 BFGS: 100 13:46:37 -107.907703 2.1500 BFGS: 101 13:46:37 -107.998033 1.9028 BFGS: 102 13:46:37 -108.074254 1.4329 BFGS: 103 13:46:37 -108.154266 1.3097 BFGS: 104 13:46:37 -108.284956 1.2851 BFGS: 105 13:46:37 -108.451971 1.2301 BFGS: 106 13:46:37 -108.573613 0.9958 BFGS: 107 13:46:37 -108.649687 0.9009 BFGS: 108 13:46:37 -108.706009 0.9929 BFGS: 109 13:46:37 -108.756199 0.9790 BFGS: 110 13:46:37 -108.804245 0.8181 BFGS: 111 13:46:37 -108.849303 0.5530 BFGS: 112 13:46:37 -108.889398 0.6247 BFGS: 113 13:46:37 -108.932225 0.6060 BFGS: 114 13:46:37 -108.968382 0.6555 BFGS: 115 13:46:37 -108.998890 0.7090 BFGS: 116 13:46:37 -109.025588 0.7222 BFGS: 117 13:46:37 -109.051741 0.7088 BFGS: 118 13:46:37 -109.078901 0.6931 BFGS: 119 13:46:37 -109.107248 0.6705 BFGS: 120 13:46:37 -109.135936 0.6866 BFGS: 121 13:46:37 -109.164021 0.6830 BFGS: 122 13:46:37 -109.191282 0.6645 BFGS: 123 13:46:37 -109.217689 0.6360 BFGS: 124 13:46:37 -109.243295 0.6017 BFGS: 125 13:46:37 -109.268314 0.5608 BFGS: 126 13:46:37 -109.292283 0.5686 BFGS: 127 13:46:37 -109.315628 0.5648 BFGS: 128 13:46:37 -109.337990 0.5295 BFGS: 129 13:46:37 -109.359210 0.4437 BFGS: 130 13:46:37 -109.374725 0.3879 BFGS: 131 13:46:37 -109.382149 0.3193 BFGS: 132 13:46:37 -109.389112 0.2178 BFGS: 133 13:46:37 -109.392370 0.1835 BFGS: 134 13:46:37 -109.396674 0.1936 BFGS: 135 13:46:37 -109.401576 0.1924 BFGS: 136 13:46:37 -109.406258 0.1954 BFGS: 137 13:46:37 -109.408915 0.2091 BFGS: 138 13:46:37 -109.410479 0.2083 BFGS: 139 13:46:37 -109.411865 0.1892 BFGS: 140 13:46:37 -109.413287 0.1772 BFGS: 141 13:46:37 -109.414364 0.1890 BFGS: 142 13:46:37 -109.415006 0.1808 BFGS: 143 13:46:37 -109.415411 0.1830 BFGS: 144 13:46:37 -109.415756 0.1822 BFGS: 145 13:46:37 -109.416059 0.1738 BFGS: 146 13:46:37 -109.416304 0.1742 BFGS: 147 13:46:37 -109.416527 0.1805 BFGS: 148 13:46:37 -109.416746 0.1828 BFGS: 149 13:46:37 -109.416926 0.1743 BFGS: 150 13:46:37 -109.417042 0.1603 BFGS: 151 13:46:37 -109.417114 0.1471 BFGS: 152 13:46:37 -109.417178 0.1523 BFGS: 153 13:46:37 -109.417253 0.1565 BFGS: 154 13:46:37 -109.417354 0.1583 BFGS: 155 13:46:37 -109.417493 0.1575 BFGS: 156 13:46:37 -109.417681 0.1536 BFGS: 157 13:46:37 -109.417906 0.1529 BFGS: 158 13:46:37 -109.418124 0.1635 BFGS: 159 13:46:37 -109.418286 0.1593 BFGS: 160 13:46:37 -109.418390 0.1467 BFGS: 161 13:46:37 -109.418465 0.1289 BFGS: 162 13:46:37 -109.418540 0.1137 BFGS: 163 13:46:37 -109.418641 0.1028 BFGS: 164 13:46:37 -109.418801 0.0896 BFGS: 165 13:46:37 -109.419057 0.0727 BFGS: 166 13:46:37 -109.419420 0.0635 BFGS: 167 13:46:37 -109.419823 0.0684 BFGS: 168 13:46:37 -109.420151 0.0545 BFGS: 169 13:46:37 -109.420370 0.0453 BFGS: 170 13:46:37 -109.420520 0.0375 BFGS: 171 13:46:37 -109.420633 0.0244 BFGS: 172 13:46:37 -109.420712 0.0215 BFGS: 173 13:46:37 -109.420768 0.0151 BFGS: 174 13:46:37 -109.420817 0.0223 BFGS: 175 13:46:37 -109.420874 0.0237 BFGS: 176 13:46:37 -109.420942 0.0299 BFGS: 177 13:46:37 -109.421009 0.0277 BFGS: 178 13:46:37 -109.421055 0.0177 BFGS: 179 13:46:37 -109.421075 0.0103 BFGS: 180 13:46:37 -109.421085 0.0111 BFGS: 181 13:46:37 -109.421093 0.0097 BFGS: 182 13:46:37 -109.421101 0.0082 BFGS: 183 13:46:37 -109.421107 0.0053 BFGS: 184 13:46:37 -109.421110 0.0046 BFGS: 185 13:46:37 -109.421111 0.0054 BFGS: 186 13:46:37 -109.421112 0.0054 BFGS: 187 13:46:37 -109.421114 0.0048 BFGS: 188 13:46:37 -109.421116 0.0044 BFGS: 189 13:46:37 -109.421118 0.0038 BFGS: 190 13:46:37 -109.421120 0.0035 BFGS: 191 13:46:37 -109.421121 0.0023 BFGS: 192 13:46:37 -109.421121 0.0016 BFGS: 193 13:46:37 -109.421121 0.0010 BFGS: 194 13:46:37 -109.421122 0.0007 BFGS: 195 13:46:37 -109.421122 0.0008 BFGS: 196 13:46:37 -109.421122 0.0008 BFGS: 197 13:46:37 -109.421122 0.0007 BFGS: 198 13:46:37 -109.421122 0.0007 BFGS: 199 13:46:37 -109.421122 0.0007 BFGS: 200 13:46:37 -109.421122 0.0006 BFGS: 201 13:46:38 -109.421122 0.0003 BFGS: 202 13:46:38 -109.421122 0.0002 BFGS: 203 13:46:38 -109.421122 0.0001 BFGS: 204 13:46:38 -109.421122 0.0001 BFGS: 205 13:46:38 -109.421122 0.0001 BFGS: 206 13:46:38 -109.421122 0.0001 BFGS: 207 13:46:38 -109.421122 0.0002 BFGS: 208 13:46:38 -109.421122 0.0002 BFGS: 209 13:46:38 -109.421122 0.0001 BFGS: 210 13:46:38 -109.421122 0.0001 BFGS: 211 13:46:38 -109.421122 0.0000 BFGS: 212 13:46:38 -109.421122 0.0000 BFGS: 213 13:46:38 -109.421122 0.0000 BFGS: 214 13:46:38 -109.421122 0.0000 BFGS: 215 13:46:38 -109.421122 0.0000 BFGS: 216 13:46:38 -109.421122 0.0000 BFGS: 217 13:46:38 -109.421122 0.0000 BFGS: 218 13:46:38 -109.421122 0.0000 Minimization converged after 218 steps. Maximum force component: 5.166467829434068e-09 eV/Angstrom Maximum stress component: 1.0206563416411205e-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([[4.941811645340744, 0.19663451635305607, 0.021486944109655463], [-0.19127205343411183, 4.830554344324716, -0.21516584614843043], [-0.038068121804177305, 0.27598172179854247, 6.2297343886436165]]) forces = [[-2.68533228e-10 3.87379772e-09 7.27480808e-10] [ 1.95116375e-09 -1.68190128e-09 5.16646783e-09] [-1.51646556e-09 -1.04340876e-09 -2.84584293e-09] [-3.32791625e-09 -2.48451376e-09 -4.32206940e-10] [ 1.20366291e-09 1.03668905e-10 -1.67533367e-09] [ 8.25910606e-11 -9.05851714e-10 1.67434065e-09] [-2.95414127e-09 3.35050666e-09 2.11807761e-09] [ 1.65984407e-10 -6.29947413e-10 1.94623114e-09] [ 2.01896157e-09 -3.02995129e-09 -2.34511924e-09] [ 1.42694179e-09 3.35763787e-09 5.89926136e-10] [-4.08176625e-10 -2.42928418e-09 -4.21988399e-09] [ 1.62592921e-09 1.51924547e-09 -7.04126612e-10]] stress = [ 1.02065634e-10 4.21715274e-11 -2.54238389e-11 1.75746905e-11 2.70721203e-11 -1.55573734e-12] energy per atom = -9.118426825151216 =============================================== 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.