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: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_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 17:04:04 -75.997914 4.265350 BFGS: 1 17:04:04 -76.758547 2.789217 BFGS: 2 17:04:04 -77.192674 1.747134 BFGS: 3 17:04:04 -77.415451 1.098874 BFGS: 4 17:04:04 -77.514657 0.650967 BFGS: 5 17:04:04 -77.572302 0.706854 BFGS: 6 17:04:04 -77.660338 0.615988 BFGS: 7 17:04:04 -77.719118 0.642719 BFGS: 8 17:04:04 -77.761765 0.557575 BFGS: 9 17:04:05 -77.796964 0.553996 BFGS: 10 17:04:05 -77.833737 0.583670 BFGS: 11 17:04:05 -77.873605 0.567994 BFGS: 12 17:04:05 -77.910717 0.449206 BFGS: 13 17:04:05 -77.944695 0.466809 BFGS: 14 17:04:05 -77.979209 0.557999 BFGS: 15 17:04:05 -78.015398 0.627261 BFGS: 16 17:04:05 -78.051807 0.635761 BFGS: 17 17:04:05 -78.088145 0.590968 BFGS: 18 17:04:05 -78.121915 0.515493 BFGS: 19 17:04:05 -78.152409 0.419517 BFGS: 20 17:04:05 -78.177242 0.329549 BFGS: 21 17:04:05 -78.192326 1.363587 BFGS: 22 17:04:05 -78.153948 0.649083 BFGS: 23 17:04:05 -78.208394 0.348111 BFGS: 24 17:04:05 -78.220446 0.222959 BFGS: 25 17:04:05 -78.233831 0.211131 BFGS: 26 17:04:05 -78.246504 1.052186 BFGS: 27 17:04:05 -78.229166 2.355582 BFGS: 28 17:04:05 -78.256553 0.409118 BFGS: 29 17:04:05 -78.262611 0.397410 BFGS: 30 17:04:05 -78.270125 0.394679 BFGS: 31 17:04:05 -78.263751 2.498704 BFGS: 32 17:04:05 -78.280410 0.396755 BFGS: 33 17:04:05 -78.282654 0.126171 BFGS: 34 17:04:05 -78.284254 0.192849 BFGS: 35 17:04:05 -78.285250 0.160164 BFGS: 36 17:04:06 -78.286656 0.075433 BFGS: 37 17:04:06 -78.287747 0.211869 BFGS: 38 17:04:06 -78.288864 0.159672 BFGS: 39 17:04:06 -78.289566 0.089444 BFGS: 40 17:04:06 -78.290632 0.105518 BFGS: 41 17:04:06 -78.291552 0.157276 BFGS: 42 17:04:06 -78.293108 0.180552 BFGS: 43 17:04:06 -78.294883 0.135710 BFGS: 44 17:04:06 -78.297126 0.181218 BFGS: 45 17:04:06 -78.298999 0.168856 BFGS: 46 17:04:06 -78.301111 0.151728 BFGS: 47 17:04:06 -78.303426 0.170317 BFGS: 48 17:04:06 -78.305458 0.127951 BFGS: 49 17:04:06 -78.306687 0.076810 BFGS: 50 17:04:06 -78.307425 0.060436 BFGS: 51 17:04:06 -78.308108 0.058146 BFGS: 52 17:04:06 -78.308875 0.062898 BFGS: 53 17:04:06 -78.309540 0.052907 BFGS: 54 17:04:06 -78.309792 0.093772 BFGS: 55 17:04:06 -78.310196 0.054036 BFGS: 56 17:04:06 -78.310607 0.034019 BFGS: 57 17:04:06 -78.310836 0.075416 BFGS: 58 17:04:06 -78.310884 0.062008 BFGS: 59 17:04:06 -78.311192 0.026565 BFGS: 60 17:04:06 -78.311264 0.019864 BFGS: 61 17:04:06 -78.311341 0.018540 BFGS: 62 17:04:06 -78.311419 0.019686 BFGS: 63 17:04:06 -78.311486 0.019377 BFGS: 64 17:04:06 -78.311539 0.016316 BFGS: 65 17:04:06 -78.311589 0.017716 BFGS: 66 17:04:06 -78.311644 0.027662 BFGS: 67 17:04:06 -78.311701 0.029128 BFGS: 68 17:04:06 -78.311748 0.022970 BFGS: 69 17:04:07 -78.311782 0.023963 BFGS: 70 17:04:07 -78.311809 0.027595 BFGS: 71 17:04:07 -78.311835 0.028356 BFGS: 72 17:04:07 -78.311857 0.025218 BFGS: 73 17:04:07 -78.311875 0.020151 BFGS: 74 17:04:07 -78.311890 0.019219 BFGS: 75 17:04:07 -78.311901 0.016772 BFGS: 76 17:04:07 -78.311908 0.010544 BFGS: 77 17:04:07 -78.311911 0.004517 BFGS: 78 17:04:07 -78.311914 0.004343 BFGS: 79 17:04:07 -78.311916 0.004473 BFGS: 80 17:04:07 -78.311919 0.004141 BFGS: 81 17:04:07 -78.311921 0.002948 BFGS: 82 17:04:07 -78.311922 0.003069 BFGS: 83 17:04:07 -78.311924 0.004252 BFGS: 84 17:04:07 -78.311927 0.005621 BFGS: 85 17:04:07 -78.311931 0.005416 BFGS: 86 17:04:07 -78.311936 0.004684 BFGS: 87 17:04:07 -78.311939 0.003201 BFGS: 88 17:04:07 -78.311941 0.003825 BFGS: 89 17:04:07 -78.311943 0.004315 BFGS: 90 17:04:07 -78.311944 0.002975 BFGS: 91 17:04:07 -78.311945 0.002080 BFGS: 92 17:04:07 -78.311946 0.002656 BFGS: 93 17:04:07 -78.311946 0.003055 BFGS: 94 17:04:07 -78.311947 0.003180 BFGS: 95 17:04:07 -78.311948 0.003019 BFGS: 96 17:04:08 -78.311950 0.003622 BFGS: 97 17:04:08 -78.311951 0.003305 BFGS: 98 17:04:08 -78.311953 0.002540 BFGS: 99 17:04:08 -78.311954 0.001983 BFGS: 100 17:04:08 -78.311954 0.001303 BFGS: 101 17:04:08 -78.311955 0.001160 BFGS: 102 17:04:08 -78.311955 0.000910 BFGS: 103 17:04:08 -78.311955 0.000852 BFGS: 104 17:04:08 -78.311955 0.000860 BFGS: 105 17:04:08 -78.311955 0.000731 BFGS: 106 17:04:08 -78.311955 0.000647 BFGS: 107 17:04:08 -78.311955 0.000611 BFGS: 108 17:04:08 -78.311955 0.000575 BFGS: 109 17:04:08 -78.311955 0.000717 BFGS: 110 17:04:08 -78.311955 0.000952 BFGS: 111 17:04:08 -78.311956 0.001051 BFGS: 112 17:04:08 -78.311956 0.001351 BFGS: 113 17:04:08 -78.311956 0.001513 BFGS: 114 17:04:09 -78.311957 0.001631 BFGS: 115 17:04:09 -78.311957 0.001768 BFGS: 116 17:04:09 -78.311958 0.001305 BFGS: 117 17:04:09 -78.311958 0.000652 BFGS: 118 17:04:09 -78.311958 0.000678 BFGS: 119 17:04:09 -78.311958 0.000697 BFGS: 120 17:04:09 -78.311958 0.000732 BFGS: 121 17:04:09 -78.311958 0.000785 BFGS: 122 17:04:09 -78.311959 0.000838 BFGS: 123 17:04:09 -78.311959 0.000881 BFGS: 124 17:04:09 -78.311959 0.001065 BFGS: 125 17:04:09 -78.311959 0.001185 BFGS: 126 17:04:09 -78.311960 0.001511 BFGS: 127 17:04:09 -78.311961 0.001825 BFGS: 128 17:04:10 -78.311961 0.001358 BFGS: 129 17:04:10 -78.311962 0.000496 BFGS: 130 17:04:10 -78.311962 0.000086 BFGS: 131 17:04:10 -78.311962 0.000031 BFGS: 132 17:04:10 -78.311962 0.000012 BFGS: 133 17:04:10 -78.311962 0.000002 BFGS: 134 17:04:10 -78.311962 0.000001 BFGS: 135 17:04:10 -78.311962 0.000000 BFGS: 136 17:04:10 -78.311962 0.000001 BFGS: 137 17:04:10 -78.311962 0.000001 BFGS: 138 17:04:10 -78.311962 0.000001 BFGS: 139 17:04:10 -78.311962 0.000001 BFGS: 140 17:04:10 -78.311962 0.000001 BFGS: 141 17:04:10 -78.311962 0.000001 BFGS: 142 17:04:10 -78.311962 0.000001 BFGS: 143 17:04:11 -78.311962 0.000001 BFGS: 144 17:04:11 -78.311962 0.000001 BFGS: 145 17:04:11 -78.311962 0.000001 BFGS: 146 17:04:11 -78.311962 0.000001 BFGS: 147 17:04:11 -78.311962 0.000001 BFGS: 148 17:04:11 -78.311962 0.000001 BFGS: 149 17:04:11 -78.311962 0.000001 BFGS: 150 17:04:11 -78.311962 0.000001 BFGS: 151 17:04:11 -78.311962 0.000001 BFGS: 152 17:04:11 -78.311962 0.000001 BFGS: 153 17:04:11 -78.311962 0.000001 BFGS: 154 17:04:11 -78.311962 0.000001 BFGS: 155 17:04:11 -78.311962 0.000001 BFGS: 156 17:04:11 -78.311962 0.000001 BFGS: 157 17:04:11 -78.311962 0.000001 BFGS: 158 17:04:11 -78.311962 0.000001 BFGS: 159 17:04:11 -78.311962 0.000001 BFGS: 160 17:04:11 -78.311962 0.000000 BFGS: 161 17:04:11 -78.311962 0.000000 BFGS: 162 17:04:11 -78.311962 0.000000 BFGS: 163 17:04:11 -78.311962 0.000000 BFGS: 164 17:04:11 -78.311962 0.000000 BFGS: 165 17:04:11 -78.311962 0.000000 BFGS: 166 17:04:11 -78.311962 0.000000 BFGS: 167 17:04:11 -78.311962 0.000000 BFGS: 168 17:04:11 -78.311962 0.000000 BFGS: 169 17:04:11 -78.311962 0.000000 BFGS: 170 17:04:11 -78.311962 0.000000 BFGS: 171 17:04:11 -78.311962 0.000000 BFGS: 172 17:04:11 -78.311962 0.000000 BFGS: 173 17:04:11 -78.311962 0.000000 BFGS: 174 17:04:11 -78.311962 0.000000 BFGS: 175 17:04:12 -78.311962 0.000000 BFGS: 176 17:04:12 -78.311962 0.000000 BFGS: 177 17:04:12 -78.311962 0.000000 BFGS: 178 17:04:12 -78.311962 0.000000 BFGS: 179 17:04:12 -78.311962 0.000000 BFGS: 180 17:04:12 -78.311962 0.000000 BFGS: 181 17:04:12 -78.311962 0.000000 BFGS: 182 17:04:12 -78.311962 0.000000 BFGS: 183 17:04:12 -78.311962 0.000000 BFGS: 184 17:04:12 -78.311962 0.000000 BFGS: 185 17:04:12 -78.311962 0.000000 BFGS: 186 17:04:12 -78.311962 0.000000 BFGS: 187 17:04:12 -78.311962 0.000000 BFGS: 188 17:04:12 -78.311962 0.000000 BFGS: 189 17:04:12 -78.311962 0.000000 BFGS: 190 17:04:12 -78.311962 0.000000 BFGS: 191 17:04:12 -78.311962 0.000000 BFGS: 192 17:04:12 -78.311962 0.000000 BFGS: 193 17:04:12 -78.311962 0.000000 BFGS: 194 17:04:12 -78.311962 0.000000 BFGS: 195 17:04:12 -78.311962 0.000000 BFGS: 196 17:04:12 -78.311962 0.000000 BFGS: 197 17:04:13 -78.311962 0.000000 BFGS: 198 17:04:13 -78.311962 0.000000 BFGS: 199 17:04:13 -78.311962 0.000000 BFGS: 200 17:04:13 -78.311962 0.000000 BFGS: 201 17:04:13 -78.311962 0.000000 BFGS: 202 17:04:13 -78.311962 0.000000 BFGS: 203 17:04:13 -78.311962 0.000000 BFGS: 204 17:04:13 -78.311962 0.000000 BFGS: 205 17:04:13 -78.311962 0.000000 BFGS: 206 17:04:13 -78.311962 0.000000 BFGS: 207 17:04:13 -78.311962 0.000000 BFGS: 208 17:04:13 -78.311962 0.000000 BFGS: 209 17:04:13 -78.311962 0.000000 BFGS: 210 17:04:13 -78.311962 0.000000 BFGS: 211 17:04:13 -78.311962 0.000000 BFGS: 212 17:04:13 -78.311962 0.000000 BFGS: 213 17:04:14 -78.311962 0.000000 BFGS: 214 17:04:14 -78.311962 0.000000 BFGS: 215 17:04:14 -78.311962 0.000000 BFGS: 216 17:04:14 -78.311962 0.000000 BFGS: 217 17:04:14 -78.311962 0.000000 BFGS: 218 17:04:14 -78.311962 0.000000 BFGS: 219 17:04:14 -78.311962 0.000000 BFGS: 220 17:04:14 -78.311962 0.000000 BFGS: 221 17:04:14 -78.311962 0.000000 BFGS: 222 17:04:14 -78.311962 0.000000 BFGS: 223 17:04:14 -78.311962 0.000000 BFGS: 224 17:04:14 -78.311962 0.000000 BFGS: 225 17:04:14 -78.311962 0.000000 BFGS: 226 17:04:14 -78.311962 0.000000 BFGS: 227 17:04:14 -78.311962 0.000000 BFGS: 228 17:04:14 -78.311962 0.000000 BFGS: 229 17:04:14 -78.311962 0.000000 BFGS: 230 17:04:14 -78.311962 0.000000 BFGS: 231 17:04:14 -78.311962 0.000000 BFGS: 232 17:04:14 -78.311962 0.000000 BFGS: 233 17:04:14 -78.311962 0.000000 BFGS: 234 17:04:14 -78.311962 0.000000 BFGS: 235 17:04:14 -78.311962 0.000000 BFGS: 236 17:04:14 -78.311962 0.000000 BFGS: 237 17:04:14 -78.311962 0.000000 BFGS: 238 17:04:14 -78.311962 0.000000 BFGS: 239 17:04:14 -78.311962 0.000000 BFGS: 240 17:04:14 -78.311962 0.000000 BFGS: 241 17:04:14 -78.311962 0.000000 BFGS: 242 17:04:14 -78.311962 0.000000 BFGS: 243 17:04:15 -78.311962 0.000000 BFGS: 244 17:04:15 -78.311962 0.000000 BFGS: 245 17:04:15 -78.311962 0.000000 BFGS: 246 17:04:15 -78.311962 0.000000 BFGS: 247 17:04:15 -78.311962 0.000000 BFGS: 248 17:04:15 -78.311962 0.000000 BFGS: 249 17:04:15 -78.311962 0.000000 BFGS: 250 17:04:15 -78.311962 0.000000 BFGS: 251 17:04:15 -78.311962 0.000000 BFGS: 252 17:04:15 -78.311962 0.000000 BFGS: 253 17:04:15 -78.311962 0.000000 BFGS: 254 17:04:15 -78.311962 0.000000 BFGS: 255 17:04:15 -78.311962 0.000000 BFGS: 256 17:04:15 -78.311962 0.000000 BFGS: 257 17:04:15 -78.311962 0.000000 BFGS: 258 17:04:15 -78.311962 0.000000 BFGS: 259 17:04:15 -78.311962 0.000000 BFGS: 260 17:04:15 -78.311962 0.000000 BFGS: 261 17:04:15 -78.311962 0.000000 BFGS: 262 17:04:15 -78.311962 0.000000 BFGS: 263 17:04:15 -78.311962 0.000000 BFGS: 264 17:04:15 -78.311962 0.000000 BFGS: 265 17:04:15 -78.311962 0.000000 BFGS: 266 17:04:15 -78.311962 0.000000 BFGS: 267 17:04:15 -78.311962 0.000000 BFGS: 268 17:04:15 -78.311962 0.000000 BFGS: 269 17:04:15 -78.311962 0.000000 BFGS: 270 17:04:15 -78.311962 0.000000 BFGS: 271 17:04:15 -78.311962 0.000000 BFGS: 272 17:04:15 -78.311962 0.000000 BFGS: 273 17:04:15 -78.311962 0.000000 BFGS: 274 17:04:15 -78.311962 0.000000 BFGS: 275 17:04:15 -78.311962 0.000000 BFGS: 276 17:04:15 -78.311962 0.000000 BFGS: 277 17:04:16 -78.311962 0.000000 BFGS: 278 17:04:16 -78.311962 0.000000 BFGS: 279 17:04:16 -78.311962 0.000000 BFGS: 280 17:04:16 -78.311962 0.000000 BFGS: 281 17:04:16 -78.311962 0.000000 BFGS: 282 17:04:16 -78.311962 0.000000 BFGS: 283 17:04:16 -78.311962 0.000000 BFGS: 284 17:04:16 -78.311962 0.000000 BFGS: 285 17:04:16 -78.311962 0.000000 BFGS: 286 17:04:16 -78.311962 0.000000 BFGS: 287 17:04:16 -78.311962 0.000000 BFGS: 288 17:04:16 -78.311962 0.000000 BFGS: 289 17:04:16 -78.311962 0.000000 BFGS: 290 17:04:16 -78.311962 0.000000 BFGS: 291 17:04:16 -78.311962 0.000000 BFGS: 292 17:04:16 -78.311962 0.000000 BFGS: 293 17:04:16 -78.311962 0.000000 BFGS: 294 17:04:16 -78.311962 0.000000 BFGS: 295 17:04:16 -78.311962 0.000000 BFGS: 296 17:04:16 -78.311962 0.000000 BFGS: 297 17:04:16 -78.311962 0.000000 BFGS: 298 17:04:16 -78.311962 0.000000 BFGS: 299 17:04:16 -78.311962 0.000000 BFGS: 300 17:04:17 -78.311962 0.000000 BFGS: 301 17:04:17 -78.311962 0.000000 BFGS: 302 17:04:17 -78.311962 0.000000 BFGS: 303 17:04:17 -78.311962 0.000000 BFGS: 304 17:04:17 -78.311962 0.000000 BFGS: 305 17:04:17 -78.311962 0.000000 BFGS: 306 17:04:17 -78.311962 0.000000 BFGS: 307 17:04:17 -78.311962 0.000000 BFGS: 308 17:04:17 -78.311962 0.000000 BFGS: 309 17:04:17 -78.311962 0.000000 BFGS: 310 17:04:17 -78.311962 0.000000 BFGS: 311 17:04:17 -78.311962 0.000000 BFGS: 312 17:04:17 -78.311962 0.000000 BFGS: 313 17:04:17 -78.311962 0.000000 BFGS: 314 17:04:17 -78.311962 0.000000 BFGS: 315 17:04:17 -78.311962 0.000000 BFGS: 316 17:04:17 -78.311962 0.000000 BFGS: 317 17:04:17 -78.311962 0.000000 BFGS: 318 17:04:17 -78.311962 0.000000 BFGS: 319 17:04:17 -78.311962 0.000000 BFGS: 320 17:04:17 -78.311962 0.000000 BFGS: 321 17:04:17 -78.311962 0.000000 BFGS: 322 17:04:17 -78.311962 0.000000 BFGS: 323 17:04:17 -78.311962 0.000000 BFGS: 324 17:04:17 -78.311962 0.000000 BFGS: 325 17:04:17 -78.311962 0.000000 BFGS: 326 17:04:17 -78.311962 0.000000 BFGS: 327 17:04:17 -78.311962 0.000000 BFGS: 328 17:04:18 -78.311962 0.000000 BFGS: 329 17:04:18 -78.311962 0.000000 BFGS: 330 17:04:18 -78.311962 0.000000 BFGS: 331 17:04:18 -78.311962 0.000000 BFGS: 332 17:04:18 -78.311962 0.000000 BFGS: 333 17:04:18 -78.311962 0.000000 BFGS: 334 17:04:18 -78.311962 0.000000 BFGS: 335 17:04:18 -78.311962 0.000000 BFGS: 336 17:04:18 -78.311962 0.000000 BFGS: 337 17:04:18 -78.311962 0.000000 BFGS: 338 17:04:18 -78.311962 0.000000 BFGS: 339 17:04:18 -78.311962 0.000000 BFGS: 340 17:04:18 -78.311962 0.000000 BFGS: 341 17:04:18 -78.311962 0.000000 BFGS: 342 17:04:18 -78.311962 0.000000 BFGS: 343 17:04:18 -78.311962 0.000000 BFGS: 344 17:04:18 -78.311962 0.000000 BFGS: 345 17:04:18 -78.311962 0.000000 BFGS: 346 17:04:18 -78.311962 0.000000 BFGS: 347 17:04:18 -78.311962 0.000000 BFGS: 348 17:04:18 -78.311962 0.000000 BFGS: 349 17:04:18 -78.311962 0.000000 BFGS: 350 17:04:18 -78.311962 0.000000 BFGS: 351 17:04:18 -78.311962 0.000000 BFGS: 352 17:04:19 -78.311962 0.000000 BFGS: 353 17:04:19 -78.311962 0.000000 BFGS: 354 17:04:19 -78.311962 0.000000 BFGS: 355 17:04:19 -78.311962 0.000000 BFGS: 356 17:04:19 -78.311962 0.000000 BFGS: 357 17:04:19 -78.311962 0.000000 BFGS: 358 17:04:19 -78.311962 0.000000 BFGS: 359 17:04:19 -78.311962 0.000000 BFGS: 360 17:04:19 -78.311962 0.000000 BFGS: 361 17:04:19 -78.311962 0.000000 BFGS: 362 17:04:19 -78.311962 0.000000 BFGS: 363 17:04:19 -78.311962 0.000000 BFGS: 364 17:04:19 -78.311962 0.000000 BFGS: 365 17:04:19 -78.311962 0.000000 BFGS: 366 17:04:19 -78.311962 0.000000 BFGS: 367 17:04:19 -78.311962 0.000000 BFGS: 368 17:04:19 -78.311962 0.000000 BFGS: 369 17:04:19 -78.311962 0.000000 BFGS: 370 17:04:19 -78.311962 0.000000 BFGS: 371 17:04:19 -78.311962 0.000000 BFGS: 372 17:04:19 -78.311962 0.000000 BFGS: 373 17:04:19 -78.311962 0.000000 BFGS: 374 17:04:19 -78.311962 0.000000 BFGS: 375 17:04:20 -78.311962 0.000000 BFGS: 376 17:04:20 -78.311962 0.000000 BFGS: 377 17:04:20 -78.311962 0.000000 BFGS: 378 17:04:20 -78.311962 0.000000 BFGS: 379 17:04:20 -78.311962 0.000000 BFGS: 380 17:04:20 -78.311962 0.000000 BFGS: 381 17:04:20 -78.311962 0.000000 BFGS: 382 17:04:20 -78.311962 0.000000 BFGS: 383 17:04:20 -78.311962 0.000000 BFGS: 384 17:04:20 -78.311962 0.000000 BFGS: 385 17:04:20 -78.311962 0.000000 BFGS: 386 17:04:20 -78.311962 0.000000 BFGS: 387 17:04:20 -78.311962 0.000000 BFGS: 388 17:04:20 -78.311962 0.000000 BFGS: 389 17:04:20 -78.311962 0.000000 BFGS: 390 17:04:20 -78.311962 0.000000 BFGS: 391 17:04:20 -78.311962 0.000000 BFGS: 392 17:04:20 -78.311962 0.000000 BFGS: 393 17:04:20 -78.311962 0.000000 BFGS: 394 17:04:20 -78.311962 0.000000 BFGS: 395 17:04:20 -78.311962 0.000000 BFGS: 396 17:04:20 -78.311962 0.000000 BFGS: 397 17:04:20 -78.311962 0.000000 BFGS: 398 17:04:20 -78.311962 0.000000 BFGS: 399 17:04:20 -78.311962 0.000000 BFGS: 400 17:04:20 -78.311962 0.000000 BFGS: 401 17:04:20 -78.311962 0.000000 BFGS: 402 17:04:20 -78.311962 0.000000 BFGS: 403 17:04:20 -78.311962 0.000000 BFGS: 404 17:04:20 -78.311962 0.000000 BFGS: 405 17:04:20 -78.311962 0.000000 BFGS: 406 17:04:20 -78.311962 0.000000 BFGS: 407 17:04:20 -78.311962 0.000000 BFGS: 408 17:04:20 -78.311962 0.000000 BFGS: 409 17:04:20 -78.311962 0.000000 BFGS: 410 17:04:20 -78.311962 0.000000 BFGS: 411 17:04:20 -78.311962 0.000000 BFGS: 412 17:04:20 -78.311962 0.000000 BFGS: 413 17:04:20 -78.311962 0.000000 BFGS: 414 17:04:20 -78.311962 0.000000 BFGS: 415 17:04:20 -78.311962 0.000000 BFGS: 416 17:04:20 -78.311962 0.000000 BFGS: 417 17:04:20 -78.311962 0.000000 BFGS: 418 17:04:20 -78.311962 0.000000 BFGS: 419 17:04:20 -78.311962 0.000000 BFGS: 420 17:04:20 -78.311962 0.000000 BFGS: 421 17:04:20 -78.311962 0.000000 BFGS: 422 17:04:20 -78.311962 0.000000 BFGS: 423 17:04:20 -78.311962 0.000000 BFGS: 424 17:04:20 -78.311962 0.000000 BFGS: 425 17:04:21 -78.311962 0.000000 BFGS: 426 17:04:21 -78.311962 0.000000 BFGS: 427 17:04:21 -78.311962 0.000000 BFGS: 428 17:04:21 -78.311962 0.000000 BFGS: 429 17:04:21 -78.311962 0.000000 BFGS: 430 17:04:21 -78.311962 0.000000 BFGS: 431 17:04:21 -78.311962 0.000000 BFGS: 432 17:04:21 -78.311962 0.000000 BFGS: 433 17:04:21 -78.311962 0.000000 BFGS: 434 17:04:21 -78.311962 0.000000 BFGS: 435 17:04:21 -78.311962 0.000000 BFGS: 436 17:04:21 -78.311962 0.000000 BFGS: 437 17:04:21 -78.311962 0.000000 BFGS: 438 17:04:21 -78.311962 0.000000 BFGS: 439 17:04:21 -78.311962 0.000000 BFGS: 440 17:04:21 -78.311962 0.000000 BFGS: 441 17:04:21 -78.311962 0.000000 BFGS: 442 17:04:21 -78.311962 0.000000 BFGS: 443 17:04:21 -78.311962 0.000000 BFGS: 444 17:04:21 -78.311962 0.000000 BFGS: 445 17:04:21 -78.311962 0.000000 BFGS: 446 17:04:21 -78.311962 0.000000 BFGS: 447 17:04:21 -78.311962 0.000000 BFGS: 448 17:04:21 -78.311962 0.000000 BFGS: 449 17:04:21 -78.311962 0.000000 BFGS: 450 17:04:21 -78.311962 0.000000 BFGS: 451 17:04:21 -78.311962 0.000000 BFGS: 452 17:04:21 -78.311962 0.000000 BFGS: 453 17:04:21 -78.311962 0.000000 BFGS: 454 17:04:21 -78.311962 0.000000 BFGS: 455 17:04:21 -78.311962 0.000000 BFGS: 456 17:04:21 -78.311962 0.000000 BFGS: 457 17:04:21 -78.311962 0.000000 BFGS: 458 17:04:21 -78.311962 0.000000 BFGS: 459 17:04:21 -78.311962 0.000000 BFGS: 460 17:04:21 -78.311962 0.000000 BFGS: 461 17:04:21 -78.311962 0.000000 BFGS: 462 17:04:21 -78.311962 0.000000 BFGS: 463 17:04:21 -78.311962 0.000000 BFGS: 464 17:04:21 -78.311962 0.000000 BFGS: 465 17:04:21 -78.311962 0.000000 BFGS: 466 17:04:21 -78.311962 0.000000 BFGS: 467 17:04:21 -78.311962 0.000000 BFGS: 468 17:04:21 -78.311962 0.000000 BFGS: 469 17:04:21 -78.311962 0.000000 BFGS: 470 17:04:21 -78.311962 0.000000 BFGS: 471 17:04:21 -78.311962 0.000000 BFGS: 472 17:04:21 -78.311962 0.000000 BFGS: 473 17:04:21 -78.311962 0.000000 BFGS: 474 17:04:21 -78.311962 0.000000 BFGS: 475 17:04:21 -78.311962 0.000000 BFGS: 476 17:04:21 -78.311962 0.000000 BFGS: 477 17:04:22 -78.311962 0.000000 BFGS: 478 17:04:22 -78.311962 0.000000 BFGS: 479 17:04:22 -78.311962 0.000000 BFGS: 480 17:04:22 -78.311962 0.000000 BFGS: 481 17:04:22 -78.311962 0.000000 BFGS: 482 17:04:22 -78.311962 0.000000 BFGS: 483 17:04:22 -78.311962 0.000000 BFGS: 484 17:04:22 -78.311962 0.000000 BFGS: 485 17:04:22 -78.311962 0.000000 BFGS: 486 17:04:22 -78.311962 0.000000 BFGS: 487 17:04:22 -78.311962 0.000000 BFGS: 488 17:04:22 -78.311962 0.000000 BFGS: 489 17:04:22 -78.311962 0.000000 BFGS: 490 17:04:22 -78.311962 0.000000 BFGS: 491 17:04:22 -78.311962 0.000000 BFGS: 492 17:04:22 -78.311962 0.000000 BFGS: 493 17:04:22 -78.311962 0.000000 BFGS: 494 17:04:22 -78.311962 0.000000 BFGS: 495 17:04:22 -78.311962 0.000000 BFGS: 496 17:04:22 -78.311962 0.000000 BFGS: 497 17:04:22 -78.311962 0.000000 BFGS: 498 17:04:22 -78.311962 0.000000 BFGS: 499 17:04:22 -78.311962 0.000000 BFGS: 500 17:04:22 -78.311962 0.000000 BFGS: 501 17:04:22 -78.311962 0.000000 BFGS: 502 17:04:22 -78.311962 0.000000 BFGS: 503 17:04:22 -78.311962 0.000000 BFGS: 504 17:04:22 -78.311962 0.000000 BFGS: 505 17:04:22 -78.311962 0.000000 BFGS: 506 17:04:22 -78.311962 0.000000 BFGS: 507 17:04:22 -78.311962 0.000000 BFGS: 508 17:04:22 -78.311962 0.000000 BFGS: 509 17:04:22 -78.311962 0.000000 BFGS: 510 17:04:22 -78.311962 0.000000 BFGS: 511 17:04:22 -78.311962 0.000000 BFGS: 512 17:04:22 -78.311962 0.000000 BFGS: 513 17:04:22 -78.311962 0.000000 BFGS: 514 17:04:23 -78.311962 0.000000 BFGS: 515 17:04:23 -78.311962 0.000000 BFGS: 516 17:04:23 -78.311962 0.000000 BFGS: 517 17:04:23 -78.311962 0.000000 BFGS: 518 17:04:23 -78.311962 0.000000 BFGS: 519 17:04:23 -78.311962 0.000000 BFGS: 520 17:04:23 -78.311962 0.000000 BFGS: 521 17:04:23 -78.311962 0.000000 BFGS: 522 17:04:23 -78.311962 0.000000 BFGS: 523 17:04:23 -78.311962 0.000000 BFGS: 524 17:04:23 -78.311962 0.000000 BFGS: 525 17:04:23 -78.311962 0.000000 BFGS: 526 17:04:23 -78.311962 0.000000 BFGS: 527 17:04:23 -78.311962 0.000000 BFGS: 528 17:04:23 -78.311962 0.000000 BFGS: 529 17:04:23 -78.311962 0.000000 BFGS: 530 17:04:23 -78.311962 0.000000 BFGS: 531 17:04:23 -78.311962 0.000000 BFGS: 532 17:04:23 -78.311962 0.000000 BFGS: 533 17:04:23 -78.311962 0.000000 BFGS: 534 17:04:23 -78.311962 0.000000 BFGS: 535 17:04:23 -78.311962 0.000000 BFGS: 536 17:04:23 -78.311962 0.000000 BFGS: 537 17:04:23 -78.311962 0.000000 BFGS: 538 17:04:23 -78.311962 0.000000 BFGS: 539 17:04:23 -78.311962 0.000000 BFGS: 540 17:04:23 -78.311962 0.000000 BFGS: 541 17:04:23 -78.311962 0.000000 BFGS: 542 17:04:23 -78.311962 0.000000 BFGS: 543 17:04:23 -78.311962 0.000000 BFGS: 544 17:04:23 -78.311962 0.000000 BFGS: 545 17:04:23 -78.311962 0.000000 BFGS: 546 17:04:23 -78.311962 0.000000 BFGS: 547 17:04:23 -78.311962 0.000000 BFGS: 548 17:04:23 -78.311962 0.000000 BFGS: 549 17:04:23 -78.311962 0.000000 BFGS: 550 17:04:23 -78.311962 0.000000 BFGS: 551 17:04:23 -78.311962 0.000000 BFGS: 552 17:04:23 -78.311962 0.000000 BFGS: 553 17:04:24 -78.311962 0.000000 BFGS: 554 17:04:24 -78.311962 0.000000 BFGS: 555 17:04:24 -78.311962 0.000000 BFGS: 556 17:04:24 -78.311962 0.000000 BFGS: 557 17:04:24 -78.311962 0.000000 BFGS: 558 17:04:24 -78.311962 0.000000 BFGS: 559 17:04:24 -78.311962 0.000000 BFGS: 560 17:04:24 -78.311962 0.000000 BFGS: 561 17:04:24 -78.311962 0.000000 BFGS: 562 17:04:24 -78.311962 0.000000 BFGS: 563 17:04:24 -78.311962 0.000000 BFGS: 564 17:04:24 -78.311962 0.000000 BFGS: 565 17:04:24 -78.311962 0.000000 BFGS: 566 17:04:24 -78.311962 0.000000 BFGS: 567 17:04:24 -78.311962 0.000000 BFGS: 568 17:04:24 -78.311962 0.000000 BFGS: 569 17:04:24 -78.311962 0.000000 BFGS: 570 17:04:24 -78.311962 0.000000 BFGS: 571 17:04:24 -78.311962 0.000000 BFGS: 572 17:04:24 -78.311962 0.000000 BFGS: 573 17:04:24 -78.311962 0.000000 BFGS: 574 17:04:24 -78.311962 0.000000 BFGS: 575 17:04:24 -78.311962 0.000000 BFGS: 576 17:04:24 -78.311962 0.000000 BFGS: 577 17:04:24 -78.311962 0.000000 BFGS: 578 17:04:24 -78.311962 0.000000 BFGS: 579 17:04:25 -78.311962 0.000000 BFGS: 580 17:04:25 -78.311962 0.000000 BFGS: 581 17:04:25 -78.311962 0.000000 BFGS: 582 17:04:25 -78.311962 0.000000 BFGS: 583 17:04:25 -78.311962 0.000000 BFGS: 584 17:04:25 -78.311962 0.000000 BFGS: 585 17:04:25 -78.311962 0.000000 BFGS: 586 17:04:25 -78.311962 0.000000 BFGS: 587 17:04:25 -78.311962 0.000000 BFGS: 588 17:04:25 -78.311962 0.000000 BFGS: 589 17:04:25 -78.311962 0.000000 BFGS: 590 17:04:25 -78.311962 0.000000 BFGS: 591 17:04:25 -78.311962 0.000000 BFGS: 592 17:04:25 -78.311962 0.000000 BFGS: 593 17:04:25 -78.311962 0.000000 BFGS: 594 17:04:25 -78.311962 0.000000 BFGS: 595 17:04:25 -78.311962 0.000000 BFGS: 596 17:04:25 -78.311962 0.000000 BFGS: 597 17:04:25 -78.311962 0.000000 BFGS: 598 17:04:25 -78.311962 0.000000 BFGS: 599 17:04:25 -78.311962 0.000000 BFGS: 600 17:04:25 -78.311962 0.000000 BFGS: 601 17:04:25 -78.311962 0.000000 BFGS: 602 17:04:25 -78.311962 0.000000 BFGS: 603 17:04:25 -78.311962 0.000000 BFGS: 604 17:04:25 -78.311962 0.000000 BFGS: 605 17:04:25 -78.311962 0.000000 BFGS: 606 17:04:25 -78.311962 0.000000 BFGS: 607 17:04:26 -78.311962 0.000000 BFGS: 608 17:04:26 -78.311962 0.000000 BFGS: 609 17:04:26 -78.311962 0.000000 BFGS: 610 17:04:26 -78.311962 0.000000 BFGS: 611 17:04:26 -78.311962 0.000000 BFGS: 612 17:04:26 -78.311962 0.000000 BFGS: 613 17:04:26 -78.311962 0.000000 BFGS: 614 17:04:26 -78.311962 0.000000 BFGS: 615 17:04:26 -78.311962 0.000000 BFGS: 616 17:04:26 -78.311962 0.000000 BFGS: 617 17:04:26 -78.311962 0.000000 BFGS: 618 17:04:26 -78.311962 0.000000 BFGS: 619 17:04:26 -78.311962 0.000000 BFGS: 620 17:04:26 -78.311962 0.000000 BFGS: 621 17:04:26 -78.311962 0.000000 BFGS: 622 17:04:26 -78.311962 0.000000 BFGS: 623 17:04:26 -78.311962 0.000000 BFGS: 624 17:04:26 -78.311962 0.000000 BFGS: 625 17:04:26 -78.311962 0.000000 BFGS: 626 17:04:26 -78.311962 0.000000 BFGS: 627 17:04:26 -78.311962 0.000000 BFGS: 628 17:04:26 -78.311962 0.000000 BFGS: 629 17:04:26 -78.311962 0.000000 BFGS: 630 17:04:26 -78.311962 0.000000 BFGS: 631 17:04:26 -78.311962 0.000000 BFGS: 632 17:04:26 -78.311962 0.000000 BFGS: 633 17:04:27 -78.311962 0.000000 BFGS: 634 17:04:27 -78.311962 0.000000 BFGS: 635 17:04:27 -78.311962 0.000000 BFGS: 636 17:04:27 -78.311962 0.000000 BFGS: 637 17:04:27 -78.311962 0.000000 BFGS: 638 17:04:27 -78.311962 0.000000 BFGS: 639 17:04:27 -78.311962 0.000000 BFGS: 640 17:04:27 -78.311962 0.000000 BFGS: 641 17:04:27 -78.311962 0.000000 Minimization converged after 641 steps. Maximum force component: 8.413160765274851e-09 eV/Angstrom Maximum stress component: 6.018779224913156e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.85734107 0.73767442 0.37070994] [0.29935893 0.61820558 0.37070994] [0.2747964 0.97963122 0.6847709 ] [0.07835 0.17794 0.19390234] [0.63764191 0.92531779 0.96631003] [0.51905809 0.43056221 0.96631003] [0.07835 0.67794 0.02046495] [0.8819036 0.37624878 0.6847709 ] [0.87879018 0.85361897 0.11774186] [0.07835 0.67794 0.55281639] [0.27790983 0.50226104 0.11774186] [0.57835 0.17794 0.81982083]] cellpar = Cell([[4.850014805909746, -0.29125980719752487, 0.14054642233601758], [-1.5434536946203412, 4.705961253728499, 0.018643219870103773], [-0.18393559734855897, -0.08477648108322157, 6.171614662297175]]) forces = [[ 3.15027671e-10 6.43208264e-11 -1.47465096e-10] [ 1.78132065e-10 1.87892146e-10 -2.34999381e-10] [-5.87164192e-10 1.03413333e-09 -1.41107959e-10] [-4.04307710e-09 8.70767902e-11 9.50641135e-10] [ 7.15483228e-10 -7.09142411e-10 -1.60492467e-09] [ 4.75112849e-09 3.57276170e-09 4.76267670e-09] [ 3.55546217e-10 -9.84740345e-10 -1.65661596e-09] [ 1.32201536e-09 3.03486419e-09 2.74032136e-09] [-3.33194894e-09 -8.41316077e-09 -4.51570795e-09] [-2.79440915e-11 2.40713649e-09 8.52990900e-10] [-6.09512066e-10 -1.98342259e-10 -9.73369607e-10] [ 9.62310176e-10 -8.27993230e-11 -3.24458793e-11]] stress = [ 6.83619742e-11 -5.64947570e-10 6.01877922e-10 7.80111947e-11 -1.60026752e-10 4.81716732e-10] energy per atom = -6.525996797410886 =============================================== ==== 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 17:04:30 -39.539205 10.858865 BFGS: 1 17:04:30 -41.468953 5.060162 BFGS: 2 17:04:30 -41.879885 8.444156 BFGS: 3 17:04:30 -42.296177 7.752085 BFGS: 4 17:04:30 -42.616652 6.808603 BFGS: 5 17:04:30 -42.920989 6.112316 BFGS: 6 17:04:30 -43.205295 6.199381 BFGS: 7 17:04:30 -43.545494 7.689849 BFGS: 8 17:04:30 -43.945200 7.678452 BFGS: 9 17:04:30 -44.250086 6.545520 BFGS: 10 17:04:30 -44.910691 9.091879 BFGS: 11 17:04:30 -45.449549 11.146095 BFGS: 12 17:04:30 -45.929766 11.934943 BFGS: 13 17:04:30 -46.373045 13.858645 BFGS: 14 17:04:30 -46.792732 18.544668 BFGS: 15 17:04:30 -47.243050 22.534489 BFGS: 16 17:04:30 -47.787654 23.571608 BFGS: 17 17:04:30 -48.385931 23.401917 BFGS: 18 17:04:30 -49.005655 23.525782 BFGS: 19 17:04:30 -48.745562 34.753905 BFGS: 20 17:04:30 -50.237069 20.243332 BFGS: 21 17:04:31 -50.809860 15.701430 BFGS: 22 17:04:31 -51.291812 10.552934 BFGS: 23 17:04:31 -49.183778 44.019341 BFGS: 24 17:04:31 -51.558884 4.405152 BFGS: 25 17:04:31 -51.687317 4.271511 BFGS: 26 17:04:31 -51.813440 4.059630 BFGS: 27 17:04:31 -51.930581 3.825982 BFGS: 28 17:04:31 -52.039962 3.597644 BFGS: 29 17:04:31 -52.140850 3.605472 BFGS: 30 17:04:31 -52.233439 3.632092 BFGS: 31 17:04:31 -52.317217 2.875491 BFGS: 32 17:04:31 -52.389337 2.548428 BFGS: 33 17:04:31 -52.451176 2.325890 BFGS: 34 17:04:31 -52.503733 2.065046 BFGS: 35 17:04:31 -52.547189 1.825149 BFGS: 36 17:04:31 -52.581829 1.574507 BFGS: 37 17:04:31 -52.607832 1.324758 BFGS: 38 17:04:31 -52.625409 1.064296 BFGS: 39 17:04:31 -52.634859 0.832677 BFGS: 40 17:04:31 -52.637440 0.722661 BFGS: 41 17:04:31 -52.640124 0.597891 BFGS: 42 17:04:31 -52.644134 0.392703 BFGS: 43 17:04:31 -52.646633 0.250495 BFGS: 44 17:04:31 -52.647825 0.202885 BFGS: 45 17:04:32 -52.648459 0.173235 BFGS: 46 17:04:32 -52.649024 0.110424 BFGS: 47 17:04:32 -52.649337 0.036741 BFGS: 48 17:04:32 -52.649432 0.028949 BFGS: 49 17:04:32 -52.649470 0.030605 BFGS: 50 17:04:32 -52.649530 0.036721 BFGS: 51 17:04:32 -52.649631 0.050003 BFGS: 52 17:04:32 -52.649756 0.054831 BFGS: 53 17:04:32 -52.649848 0.048346 BFGS: 54 17:04:32 -52.649895 0.036756 BFGS: 55 17:04:32 -52.649928 0.025561 BFGS: 56 17:04:32 -52.649962 0.014701 BFGS: 57 17:04:32 -52.649987 0.010525 BFGS: 58 17:04:32 -52.649997 0.010273 BFGS: 59 17:04:32 -52.650002 0.010727 BFGS: 60 17:04:32 -52.650006 0.010462 BFGS: 61 17:04:32 -52.650012 0.008534 BFGS: 62 17:04:32 -52.650016 0.005196 BFGS: 63 17:04:32 -52.650017 0.002789 BFGS: 64 17:04:32 -52.650018 0.001875 BFGS: 65 17:04:33 -52.650018 0.002405 BFGS: 66 17:04:33 -52.650019 0.003220 BFGS: 67 17:04:33 -52.650019 0.002859 BFGS: 68 17:04:33 -52.650019 0.002158 BFGS: 69 17:04:33 -52.650020 0.001752 BFGS: 70 17:04:33 -52.650020 0.001723 BFGS: 71 17:04:33 -52.650020 0.001828 BFGS: 72 17:04:33 -52.650020 0.001262 BFGS: 73 17:04:33 -52.650020 0.001279 BFGS: 74 17:04:33 -52.650020 0.001156 BFGS: 75 17:04:33 -52.650020 0.001694 BFGS: 76 17:04:33 -52.650020 0.001357 BFGS: 77 17:04:33 -52.650020 0.000564 BFGS: 78 17:04:33 -52.650020 0.000128 BFGS: 79 17:04:33 -52.650020 0.000111 BFGS: 80 17:04:33 -52.650020 0.000174 BFGS: 81 17:04:33 -52.650020 0.000257 BFGS: 82 17:04:33 -52.650020 0.000252 BFGS: 83 17:04:33 -52.650020 0.000132 BFGS: 84 17:04:33 -52.650020 0.000073 BFGS: 85 17:04:33 -52.650020 0.000058 BFGS: 86 17:04:34 -52.650020 0.000075 BFGS: 87 17:04:34 -52.650020 0.000086 BFGS: 88 17:04:34 -52.650020 0.000059 BFGS: 89 17:04:34 -52.650020 0.000031 BFGS: 90 17:04:34 -52.650020 0.000027 BFGS: 91 17:04:34 -52.650020 0.000029 BFGS: 92 17:04:34 -52.650020 0.000018 BFGS: 93 17:04:34 -52.650020 0.000016 BFGS: 94 17:04:34 -52.650020 0.000016 BFGS: 95 17:04:34 -52.650020 0.000013 BFGS: 96 17:04:34 -52.650020 0.000013 BFGS: 97 17:04:34 -52.650020 0.000008 BFGS: 98 17:04:34 -52.650020 0.000007 BFGS: 99 17:04:34 -52.650020 0.000008 BFGS: 100 17:04:34 -52.650020 0.000009 BFGS: 101 17:04:34 -52.650020 0.000007 BFGS: 102 17:04:34 -52.650020 0.000006 BFGS: 103 17:04:34 -52.650020 0.000003 BFGS: 104 17:04:34 -52.650020 0.000001 BFGS: 105 17:04:35 -52.650020 0.000001 BFGS: 106 17:04:35 -52.650020 0.000001 BFGS: 107 17:04:35 -52.650020 0.000001 BFGS: 108 17:04:35 -52.650020 0.000000 BFGS: 109 17:04:35 -52.650020 0.000000 BFGS: 110 17:04:35 -52.650020 0.000000 BFGS: 111 17:04:35 -52.650020 0.000000 BFGS: 112 17:04:35 -52.650020 0.000000 BFGS: 113 17:04:35 -52.650020 0.000000 BFGS: 114 17:04:35 -52.650020 0.000000 BFGS: 115 17:04:35 -52.650020 0.000000 BFGS: 116 17:04:35 -52.650020 0.000000 BFGS: 117 17:04:35 -52.650020 0.000000 BFGS: 118 17:04:35 -52.650020 0.000000 BFGS: 119 17:04:35 -52.650020 0.000000 BFGS: 120 17:04:35 -52.650020 0.000000 BFGS: 121 17:04:35 -52.650020 0.000000 BFGS: 122 17:04:35 -52.650020 0.000000 BFGS: 123 17:04:35 -52.650020 0.000000 BFGS: 124 17:04:35 -52.650020 0.000000 BFGS: 125 17:04:36 -52.650020 0.000000 BFGS: 126 17:04:36 -52.650020 0.000000 BFGS: 127 17:04:36 -52.650020 0.000000 BFGS: 128 17:04:36 -52.650020 0.000000 BFGS: 129 17:04:36 -52.650020 0.000000 BFGS: 130 17:04:36 -52.650020 0.000000 BFGS: 131 17:04:36 -52.650020 0.000000 BFGS: 132 17:04:36 -52.650020 0.000000 BFGS: 133 17:04:36 -52.650020 0.000000 BFGS: 134 17:04:36 -52.650020 0.000000 BFGS: 135 17:04:36 -52.650020 0.000000 BFGS: 136 17:04:36 -52.650020 0.000000 BFGS: 137 17:04:36 -52.650020 0.000000 BFGS: 138 17:04:36 -52.650020 0.000000 BFGS: 139 17:04:36 -52.650020 0.000000 BFGS: 140 17:04:36 -52.650020 0.000000 BFGS: 141 17:04:36 -52.650020 0.000000 BFGS: 142 17:04:36 -52.650020 0.000000 BFGS: 143 17:04:36 -52.650020 0.000000 BFGS: 144 17:04:36 -52.650020 0.000000 BFGS: 145 17:04:37 -52.650020 0.000000 BFGS: 146 17:04:37 -52.650020 0.000000 BFGS: 147 17:04:37 -52.650020 0.000000 BFGS: 148 17:04:37 -52.650020 0.000000 BFGS: 149 17:04:37 -52.650020 0.000000 BFGS: 150 17:04:37 -52.650020 0.000000 BFGS: 151 17:04:37 -52.650020 0.000000 BFGS: 152 17:04:37 -52.650020 0.000000 BFGS: 153 17:04:37 -52.650020 0.000000 BFGS: 154 17:04:37 -52.650020 0.000000 BFGS: 155 17:04:37 -52.650020 0.000000 BFGS: 156 17:04:37 -52.650020 0.000000 BFGS: 157 17:04:37 -52.650020 0.000000 Minimization converged after 157 steps. Maximum force component: 8.494644883338956e-09 eV/Angstrom Maximum stress component: 1.835035867495393e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.41459729 0.00821986 0.02949075] [0.58625089 0.9918205 0.50884854] [0.00519584 0.74797262 0.28476583] [0.99463452 0.25201931 0.77994631] [0.16690769 0.30235647 0.28115739] [0.83292268 0.69763546 0.78355475] [0.17514179 0.68902514 0.78491491] [0.82468857 0.31096679 0.27979723] [0.99633347 0.33180086 0.52532281] [0.00349689 0.66819106 0.02859174] [0.00349689 0.66819106 0.53938934] [0.99633347 0.33180086 0.03612041]] cellpar = Cell([[5.832517873017155, -0.003450162612604798, 0.002200245202318724], [0.10099329214802266, 7.151506086404894, -0.015077206171891991], [-0.02840163920251635, -0.03555554892104938, 6.0097816569582205]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.46864766e-09 8.66596725e-11 3.34112965e-09] [-1.96588206e-09 1.56554214e-10 -3.44134640e-09] [-6.02128569e-10 7.70504427e-09 -2.96729159e-09] [ 2.57298183e-10 -8.45035891e-09 3.34508199e-09] [ 3.47618645e-09 8.49464488e-09 3.19078498e-09] [-3.63111785e-09 -7.56775570e-09 -3.53256395e-09] [-3.15709725e-09 9.28519928e-10 -2.78182732e-09] [ 3.07139558e-09 4.39015602e-10 4.06959311e-09] [ 2.42284770e-09 -9.32107835e-10 2.61469602e-09] [-2.34015424e-09 -8.60216787e-10 -3.83825874e-09]] stress = [-2.88601799e-11 8.81942368e-12 -2.77217593e-11 -1.83503587e-10 -7.28795227e-12 -1.27227598e-10] energy per atom = -4.387501685339345 =============================================== ==== 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 17:04:39 -64.749459 24.523654 BFGS: 1 17:04:39 -66.793275 14.198810 BFGS: 2 17:04:39 -68.168629 4.895467 BFGS: 3 17:04:39 -69.231241 4.165287 BFGS: 4 17:04:39 -70.032817 3.461876 BFGS: 5 17:04:39 -70.613665 2.638379 BFGS: 6 17:04:39 -71.054590 1.716225 BFGS: 7 17:04:39 -71.404765 1.569790 BFGS: 8 17:04:39 -71.701720 1.546570 BFGS: 9 17:04:39 -71.926981 1.415176 BFGS: 10 17:04:39 -72.113863 1.288792 BFGS: 11 17:04:39 -72.271569 1.225898 BFGS: 12 17:04:39 -72.406705 1.234717 BFGS: 13 17:04:39 -72.522002 1.121673 BFGS: 14 17:04:39 -72.622002 0.977847 BFGS: 15 17:04:39 -72.710123 0.773665 BFGS: 16 17:04:39 -72.789332 0.747557 BFGS: 17 17:04:39 -72.860873 0.710110 BFGS: 18 17:04:40 -72.925738 0.641111 BFGS: 19 17:04:40 -72.982429 0.590635 BFGS: 20 17:04:40 -73.034399 0.675969 BFGS: 21 17:04:40 -73.067505 1.088448 BFGS: 22 17:04:40 -73.097636 0.433708 BFGS: 23 17:04:40 -73.122819 0.334319 BFGS: 24 17:04:40 -73.137953 0.362482 BFGS: 25 17:04:40 -73.160421 0.384954 BFGS: 26 17:04:40 -73.177532 0.342361 BFGS: 27 17:04:40 -73.193274 0.346550 BFGS: 28 17:04:40 -73.210812 0.354696 BFGS: 29 17:04:40 -73.227713 0.363049 BFGS: 30 17:04:40 -73.243834 0.357414 BFGS: 31 17:04:40 -73.256208 0.302327 BFGS: 32 17:04:40 -73.269812 0.335650 BFGS: 33 17:04:40 -73.288557 0.335673 BFGS: 34 17:04:40 -73.304117 0.367378 BFGS: 35 17:04:40 -73.322583 0.447049 BFGS: 36 17:04:40 -73.335383 0.473977 BFGS: 37 17:04:40 -73.353091 0.432050 BFGS: 38 17:04:40 -73.368308 0.424906 BFGS: 39 17:04:40 -73.381931 0.341728 BFGS: 40 17:04:40 -73.389978 0.219388 BFGS: 41 17:04:41 -73.396929 0.231245 BFGS: 42 17:04:41 -73.402243 0.163428 BFGS: 43 17:04:41 -73.406625 0.199143 BFGS: 44 17:04:41 -73.409456 0.175283 BFGS: 45 17:04:41 -73.412277 0.199018 BFGS: 46 17:04:41 -73.415740 0.168783 BFGS: 47 17:04:41 -73.419794 0.175770 BFGS: 48 17:04:41 -73.423524 0.175762 BFGS: 49 17:04:41 -73.426632 0.167508 BFGS: 50 17:04:41 -73.429392 0.180453 BFGS: 51 17:04:41 -73.432619 0.181418 BFGS: 52 17:04:41 -73.436061 0.262273 BFGS: 53 17:04:41 -73.439379 0.348094 BFGS: 54 17:04:41 -73.442590 0.352277 BFGS: 55 17:04:41 -73.445631 0.247328 BFGS: 56 17:04:41 -73.447953 0.144076 BFGS: 57 17:04:41 -73.449453 0.097226 BFGS: 58 17:04:41 -73.450464 0.082775 BFGS: 59 17:04:41 -73.451403 0.081516 BFGS: 60 17:04:41 -73.452438 0.115849 BFGS: 61 17:04:41 -73.453509 0.152318 BFGS: 62 17:04:42 -73.454515 0.147243 BFGS: 63 17:04:42 -73.455501 0.119448 BFGS: 64 17:04:42 -73.456513 0.094129 BFGS: 65 17:04:42 -73.457611 0.087683 BFGS: 66 17:04:42 -73.458795 0.123464 BFGS: 67 17:04:42 -73.459924 0.145701 BFGS: 68 17:04:42 -73.460875 0.127490 BFGS: 69 17:04:42 -73.461684 0.116933 BFGS: 70 17:04:42 -73.462462 0.097503 BFGS: 71 17:04:42 -73.463267 0.087802 BFGS: 72 17:04:42 -73.464078 0.083717 BFGS: 73 17:04:42 -73.464885 0.066906 BFGS: 74 17:04:42 -73.465758 0.074498 BFGS: 75 17:04:42 -73.466725 0.081912 BFGS: 76 17:04:42 -73.467681 0.084908 BFGS: 77 17:04:42 -73.468490 0.074944 BFGS: 78 17:04:43 -73.469154 0.065031 BFGS: 79 17:04:43 -73.469789 0.064904 BFGS: 80 17:04:43 -73.470501 0.068962 BFGS: 81 17:04:43 -73.471237 0.093504 BFGS: 82 17:04:43 -73.471843 0.093078 BFGS: 83 17:04:43 -73.472250 0.067976 BFGS: 84 17:04:43 -73.472502 0.039758 BFGS: 85 17:04:43 -73.472676 0.031021 BFGS: 86 17:04:43 -73.472837 0.036242 BFGS: 87 17:04:43 -73.473036 0.057941 BFGS: 88 17:04:43 -73.473310 0.068409 BFGS: 89 17:04:43 -73.473641 0.056143 BFGS: 90 17:04:43 -73.473947 0.039626 BFGS: 91 17:04:43 -73.474188 0.049383 BFGS: 92 17:04:43 -73.474423 0.047442 BFGS: 93 17:04:43 -73.474751 0.066499 BFGS: 94 17:04:43 -73.475232 0.074082 BFGS: 95 17:04:43 -73.475839 0.089636 BFGS: 96 17:04:43 -73.476480 0.084718 BFGS: 97 17:04:43 -73.477114 0.078371 BFGS: 98 17:04:44 -73.477766 0.103179 BFGS: 99 17:04:44 -73.478433 0.110693 BFGS: 100 17:04:44 -73.479056 0.088265 BFGS: 101 17:04:44 -73.479617 0.078088 BFGS: 102 17:04:44 -73.480131 0.061665 BFGS: 103 17:04:44 -73.480561 0.046071 BFGS: 104 17:04:44 -73.480809 0.034117 BFGS: 105 17:04:44 -73.480905 0.020067 BFGS: 106 17:04:44 -73.480939 0.013561 BFGS: 107 17:04:44 -73.480967 0.015825 BFGS: 108 17:04:44 -73.481014 0.019608 BFGS: 109 17:04:44 -73.481077 0.023196 BFGS: 110 17:04:44 -73.481137 0.023004 BFGS: 111 17:04:44 -73.481173 0.024435 BFGS: 112 17:04:44 -73.481196 0.025831 BFGS: 113 17:04:44 -73.481220 0.020391 BFGS: 114 17:04:44 -73.481246 0.014101 BFGS: 115 17:04:45 -73.481268 0.011971 BFGS: 116 17:04:45 -73.481282 0.015292 BFGS: 117 17:04:45 -73.481297 0.019103 BFGS: 118 17:04:45 -73.481323 0.022200 BFGS: 119 17:04:45 -73.481380 0.029071 BFGS: 120 17:04:45 -73.481491 0.040206 BFGS: 121 17:04:45 -73.481652 0.038968 BFGS: 122 17:04:45 -73.481792 0.023159 BFGS: 123 17:04:45 -73.481866 0.016041 BFGS: 124 17:04:45 -73.481910 0.019277 BFGS: 125 17:04:45 -73.481980 0.022659 BFGS: 126 17:04:45 -73.482127 0.036262 BFGS: 127 17:04:45 -73.482396 0.047331 BFGS: 128 17:04:45 -73.482726 0.042562 BFGS: 129 17:04:45 -73.482936 0.020640 BFGS: 130 17:04:45 -73.482996 0.013457 BFGS: 131 17:04:45 -73.483010 0.012912 BFGS: 132 17:04:45 -73.483029 0.012236 BFGS: 133 17:04:45 -73.483070 0.012625 BFGS: 134 17:04:45 -73.483141 0.021753 BFGS: 135 17:04:45 -73.483226 0.024335 BFGS: 136 17:04:45 -73.483288 0.017174 BFGS: 137 17:04:45 -73.483325 0.017840 BFGS: 138 17:04:46 -73.483365 0.016618 BFGS: 139 17:04:46 -73.483435 0.019810 BFGS: 140 17:04:46 -73.483534 0.025911 BFGS: 141 17:04:46 -73.483617 0.020573 BFGS: 142 17:04:46 -73.483646 0.006623 BFGS: 143 17:04:46 -73.483649 0.004974 BFGS: 144 17:04:46 -73.483650 0.000601 BFGS: 145 17:04:46 -73.483650 0.000309 BFGS: 146 17:04:46 -73.483650 0.000298 BFGS: 147 17:04:46 -73.483650 0.000273 BFGS: 148 17:04:46 -73.483650 0.000346 BFGS: 149 17:04:46 -73.483650 0.000480 BFGS: 150 17:04:46 -73.483650 0.000608 BFGS: 151 17:04:46 -73.483650 0.000475 BFGS: 152 17:04:46 -73.483650 0.000225 BFGS: 153 17:04:47 -73.483650 0.000070 BFGS: 154 17:04:47 -73.483650 0.000031 BFGS: 155 17:04:47 -73.483650 0.000016 BFGS: 156 17:04:47 -73.483650 0.000004 BFGS: 157 17:04:47 -73.483650 0.000002 BFGS: 158 17:04:47 -73.483650 0.000000 BFGS: 159 17:04:47 -73.483650 0.000000 BFGS: 160 17:04:47 -73.483650 0.000000 BFGS: 161 17:04:47 -73.483650 0.000000 BFGS: 162 17:04:47 -73.483650 0.000000 Minimization converged after 162 steps. Maximum force component: 4.841037570813003e-09 eV/Angstrom Maximum stress component: 2.8187787255909122e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.285932 0.04600761 0.46258403] [0.28119124 0.69984866 0.47596041] [0.89212646 0.31316415 0.50168039] [0.55926838 0.57305105 0.71001973] [0.55977323 0.08718779 0.73747434] [0.77136977 0.75657483 0.01077496] [0.06887071 0.35608819 0.17289386] [0.25567372 0.78379735 0.9603184 ] [0.01062752 0.57192451 0.99482544] [0.50911823 0.81632085 0.87283727] [0.14477176 0.35039448 0.40895464] [0.766537 0.34542052 0.69167653]] cellpar = Cell([[5.510301098480396, -0.10287168841467517, -0.41540623987067976], [-0.4343211180706542, 4.486782120437099, -0.2868001487994724], [-0.748707916090511, 0.05579619569958863, 7.00434086985673]]) forces = [[ 1.08329651e-10 -7.20714932e-10 7.20067769e-10] [ 9.87533388e-11 -7.87341747e-10 4.33881472e-10] [-4.33644282e-09 7.51006944e-10 3.77024820e-09] [-1.59101332e-09 6.42039949e-10 -1.12540804e-09] [ 1.62819110e-09 2.68722533e-09 -2.25563784e-09] [ 6.25400925e-10 6.13603612e-11 9.48741752e-10] [-1.14529339e-09 1.33305811e-09 -3.61753563e-10] [-2.90232505e-09 -2.83589220e-09 1.07297843e-09] [ 2.47453769e-09 1.22459493e-09 -6.91273705e-10] [-8.86265228e-10 -1.84234800e-09 1.61263114e-09] [ 4.84103757e-09 3.85201430e-10 -3.38636302e-09] [ 1.08508169e-09 -8.98183940e-10 -7.38107381e-10]] stress = [-2.17591019e-11 1.50755942e-11 -2.81877873e-11 1.64167400e-11 1.01966791e-12 2.14420037e-11] energy per atom = -6.123637489754554 =============================================== Parameter sets [0] 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_mP12_3_ab3e_ace. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1 Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2