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 15:41:58 -75.997914 4.2653 BFGS: 1 15:41:58 -76.758547 2.7892 BFGS: 2 15:41:58 -77.192674 1.7471 BFGS: 3 15:41:58 -77.415451 1.0989 BFGS: 4 15:41:58 -77.514657 0.6510 BFGS: 5 15:41:58 -77.572302 0.7069 BFGS: 6 15:41:58 -77.660338 0.6160 BFGS: 7 15:41:58 -77.719118 0.6427 BFGS: 8 15:41:58 -77.761765 0.5576 BFGS: 9 15:41:58 -77.796964 0.5540 BFGS: 10 15:41:58 -77.833737 0.5837 BFGS: 11 15:41:58 -77.873605 0.5680 BFGS: 12 15:41:58 -77.910717 0.4492 BFGS: 13 15:41:58 -77.944695 0.4668 BFGS: 14 15:41:58 -77.979209 0.5580 BFGS: 15 15:41:58 -78.015398 0.6273 BFGS: 16 15:41:58 -78.051807 0.6358 BFGS: 17 15:41:58 -78.088145 0.5910 BFGS: 18 15:41:58 -78.121915 0.5155 BFGS: 19 15:41:58 -78.152409 0.4195 BFGS: 20 15:41:58 -78.177242 0.3295 BFGS: 21 15:41:58 -78.192326 1.3636 BFGS: 22 15:41:58 -78.153948 0.6491 BFGS: 23 15:41:58 -78.208394 0.3481 BFGS: 24 15:41:58 -78.220446 0.2230 BFGS: 25 15:41:58 -78.233831 0.2111 BFGS: 26 15:41:58 -78.246504 1.0522 BFGS: 27 15:41:58 -78.229166 2.3556 BFGS: 28 15:41:58 -78.256553 0.4091 BFGS: 29 15:41:58 -78.262611 0.3974 BFGS: 30 15:41:58 -78.270125 0.3947 BFGS: 31 15:41:58 -78.263751 2.4987 BFGS: 32 15:41:58 -78.280410 0.3968 BFGS: 33 15:41:58 -78.282654 0.1262 BFGS: 34 15:41:58 -78.284254 0.1928 BFGS: 35 15:41:58 -78.285250 0.1602 BFGS: 36 15:41:58 -78.286656 0.0754 BFGS: 37 15:41:58 -78.287747 0.2119 BFGS: 38 15:41:58 -78.288864 0.1597 BFGS: 39 15:41:58 -78.289566 0.0894 BFGS: 40 15:41:58 -78.290632 0.1055 BFGS: 41 15:41:58 -78.291552 0.1573 BFGS: 42 15:41:58 -78.293108 0.1806 BFGS: 43 15:41:58 -78.294883 0.1357 BFGS: 44 15:41:58 -78.297126 0.1812 BFGS: 45 15:41:58 -78.298999 0.1689 BFGS: 46 15:41:58 -78.301111 0.1517 BFGS: 47 15:41:58 -78.303426 0.1703 BFGS: 48 15:41:58 -78.305458 0.1280 BFGS: 49 15:41:58 -78.306687 0.0768 BFGS: 50 15:41:58 -78.307425 0.0604 BFGS: 51 15:41:58 -78.308108 0.0581 BFGS: 52 15:41:58 -78.308875 0.0629 BFGS: 53 15:41:58 -78.309540 0.0529 BFGS: 54 15:41:58 -78.309792 0.0938 BFGS: 55 15:41:58 -78.310196 0.0540 BFGS: 56 15:41:58 -78.310607 0.0340 BFGS: 57 15:41:58 -78.310836 0.0754 BFGS: 58 15:41:58 -78.310884 0.0620 BFGS: 59 15:41:58 -78.311192 0.0266 BFGS: 60 15:41:58 -78.311264 0.0199 BFGS: 61 15:41:58 -78.311341 0.0185 BFGS: 62 15:41:58 -78.311419 0.0197 BFGS: 63 15:41:58 -78.311486 0.0194 BFGS: 64 15:41:58 -78.311539 0.0163 BFGS: 65 15:41:58 -78.311589 0.0177 BFGS: 66 15:41:58 -78.311644 0.0277 BFGS: 67 15:41:58 -78.311701 0.0291 BFGS: 68 15:41:58 -78.311748 0.0230 BFGS: 69 15:41:58 -78.311782 0.0240 BFGS: 70 15:41:58 -78.311809 0.0276 BFGS: 71 15:41:58 -78.311835 0.0284 BFGS: 72 15:41:58 -78.311857 0.0252 BFGS: 73 15:41:58 -78.311875 0.0202 BFGS: 74 15:41:58 -78.311890 0.0192 BFGS: 75 15:41:58 -78.311901 0.0168 BFGS: 76 15:41:58 -78.311908 0.0105 BFGS: 77 15:41:58 -78.311911 0.0045 BFGS: 78 15:41:58 -78.311914 0.0043 BFGS: 79 15:41:58 -78.311916 0.0045 BFGS: 80 15:41:58 -78.311919 0.0041 BFGS: 81 15:41:58 -78.311921 0.0029 BFGS: 82 15:41:58 -78.311922 0.0031 BFGS: 83 15:41:58 -78.311924 0.0043 BFGS: 84 15:41:58 -78.311927 0.0056 BFGS: 85 15:41:58 -78.311931 0.0054 BFGS: 86 15:41:58 -78.311936 0.0047 BFGS: 87 15:41:58 -78.311939 0.0032 BFGS: 88 15:41:58 -78.311941 0.0038 BFGS: 89 15:41:58 -78.311943 0.0043 BFGS: 90 15:41:58 -78.311944 0.0030 BFGS: 91 15:41:58 -78.311945 0.0021 BFGS: 92 15:41:58 -78.311946 0.0027 BFGS: 93 15:41:58 -78.311946 0.0031 BFGS: 94 15:41:58 -78.311947 0.0032 BFGS: 95 15:41:58 -78.311948 0.0030 BFGS: 96 15:41:58 -78.311950 0.0036 BFGS: 97 15:41:58 -78.311951 0.0033 BFGS: 98 15:41:58 -78.311953 0.0025 BFGS: 99 15:41:58 -78.311954 0.0020 BFGS: 100 15:41:58 -78.311954 0.0013 BFGS: 101 15:41:58 -78.311955 0.0012 BFGS: 102 15:41:58 -78.311955 0.0009 BFGS: 103 15:41:58 -78.311955 0.0009 BFGS: 104 15:41:58 -78.311955 0.0009 BFGS: 105 15:41:58 -78.311955 0.0007 BFGS: 106 15:41:58 -78.311955 0.0006 BFGS: 107 15:41:58 -78.311955 0.0006 BFGS: 108 15:41:58 -78.311955 0.0006 BFGS: 109 15:41:58 -78.311955 0.0007 BFGS: 110 15:41:58 -78.311955 0.0010 BFGS: 111 15:41:58 -78.311956 0.0011 BFGS: 112 15:41:58 -78.311956 0.0014 BFGS: 113 15:41:58 -78.311956 0.0015 BFGS: 114 15:41:58 -78.311957 0.0016 BFGS: 115 15:41:58 -78.311957 0.0018 BFGS: 116 15:41:58 -78.311958 0.0013 BFGS: 117 15:41:58 -78.311958 0.0007 BFGS: 118 15:41:58 -78.311958 0.0007 BFGS: 119 15:41:58 -78.311958 0.0007 BFGS: 120 15:41:58 -78.311958 0.0007 BFGS: 121 15:41:58 -78.311958 0.0008 BFGS: 122 15:41:58 -78.311959 0.0008 BFGS: 123 15:41:58 -78.311959 0.0009 BFGS: 124 15:41:58 -78.311959 0.0011 BFGS: 125 15:41:58 -78.311959 0.0012 BFGS: 126 15:41:58 -78.311960 0.0015 BFGS: 127 15:41:58 -78.311961 0.0018 BFGS: 128 15:41:58 -78.311961 0.0014 BFGS: 129 15:41:58 -78.311962 0.0005 BFGS: 130 15:41:58 -78.311962 0.0001 BFGS: 131 15:41:58 -78.311962 0.0000 BFGS: 132 15:41:58 -78.311962 0.0000 BFGS: 133 15:41:58 -78.311962 0.0000 BFGS: 134 15:41:58 -78.311962 0.0000 BFGS: 135 15:41:58 -78.311962 0.0000 BFGS: 136 15:41:58 -78.311962 0.0000 BFGS: 137 15:41:58 -78.311962 0.0000 BFGS: 138 15:41:58 -78.311962 0.0000 BFGS: 139 15:41:58 -78.311962 0.0000 BFGS: 140 15:41:58 -78.311962 0.0000 BFGS: 141 15:41:58 -78.311962 0.0000 BFGS: 142 15:41:58 -78.311962 0.0000 BFGS: 143 15:41:58 -78.311962 0.0000 BFGS: 144 15:41:58 -78.311962 0.0000 BFGS: 145 15:41:58 -78.311962 0.0000 BFGS: 146 15:41:58 -78.311962 0.0000 BFGS: 147 15:41:58 -78.311962 0.0000 BFGS: 148 15:41:58 -78.311962 0.0000 BFGS: 149 15:41:58 -78.311962 0.0000 BFGS: 150 15:41:58 -78.311962 0.0000 BFGS: 151 15:41:58 -78.311962 0.0000 BFGS: 152 15:41:58 -78.311962 0.0000 BFGS: 153 15:41:58 -78.311962 0.0000 BFGS: 154 15:41:58 -78.311962 0.0000 BFGS: 155 15:41:58 -78.311962 0.0000 BFGS: 156 15:41:58 -78.311962 0.0000 BFGS: 157 15:41:58 -78.311962 0.0000 BFGS: 158 15:41:58 -78.311962 0.0000 BFGS: 159 15:41:58 -78.311962 0.0000 BFGS: 160 15:41:58 -78.311962 0.0000 BFGS: 161 15:41:58 -78.311962 0.0000 BFGS: 162 15:41:58 -78.311962 0.0000 BFGS: 163 15:41:58 -78.311962 0.0000 BFGS: 164 15:41:58 -78.311962 0.0000 BFGS: 165 15:41:58 -78.311962 0.0000 BFGS: 166 15:41:58 -78.311962 0.0000 BFGS: 167 15:41:58 -78.311962 0.0000 BFGS: 168 15:41:58 -78.311962 0.0000 BFGS: 169 15:41:58 -78.311962 0.0000 BFGS: 170 15:41:58 -78.311962 0.0000 BFGS: 171 15:41:58 -78.311962 0.0000 BFGS: 172 15:41:58 -78.311962 0.0000 BFGS: 173 15:41:58 -78.311962 0.0000 BFGS: 174 15:41:58 -78.311962 0.0000 BFGS: 175 15:41:58 -78.311962 0.0000 BFGS: 176 15:41:58 -78.311962 0.0000 BFGS: 177 15:41:58 -78.311962 0.0000 BFGS: 178 15:41:58 -78.311962 0.0000 BFGS: 179 15:41:58 -78.311962 0.0000 BFGS: 180 15:41:58 -78.311962 0.0000 BFGS: 181 15:41:58 -78.311962 0.0000 BFGS: 182 15:41:58 -78.311962 0.0000 BFGS: 183 15:41:58 -78.311962 0.0000 BFGS: 184 15:41:58 -78.311962 0.0000 BFGS: 185 15:41:58 -78.311962 0.0000 BFGS: 186 15:41:58 -78.311962 0.0000 BFGS: 187 15:41:58 -78.311962 0.0000 BFGS: 188 15:41:58 -78.311962 0.0000 BFGS: 189 15:41:58 -78.311962 0.0000 BFGS: 190 15:41:58 -78.311962 0.0000 BFGS: 191 15:41:58 -78.311962 0.0000 BFGS: 192 15:41:58 -78.311962 0.0000 BFGS: 193 15:41:58 -78.311962 0.0000 BFGS: 194 15:41:58 -78.311962 0.0000 BFGS: 195 15:41:58 -78.311962 0.0000 BFGS: 196 15:41:58 -78.311962 0.0000 BFGS: 197 15:41:58 -78.311962 0.0000 BFGS: 198 15:41:58 -78.311962 0.0000 BFGS: 199 15:41:58 -78.311962 0.0000 BFGS: 200 15:41:58 -78.311962 0.0000 BFGS: 201 15:41:58 -78.311962 0.0000 BFGS: 202 15:41:58 -78.311962 0.0000 BFGS: 203 15:41:58 -78.311962 0.0000 BFGS: 204 15:41:58 -78.311962 0.0000 BFGS: 205 15:41:58 -78.311962 0.0000 BFGS: 206 15:41:58 -78.311962 0.0000 BFGS: 207 15:41:58 -78.311962 0.0000 BFGS: 208 15:41:58 -78.311962 0.0000 BFGS: 209 15:41:58 -78.311962 0.0000 BFGS: 210 15:41:58 -78.311962 0.0000 BFGS: 211 15:41:58 -78.311962 0.0000 BFGS: 212 15:41:58 -78.311962 0.0000 BFGS: 213 15:41:58 -78.311962 0.0000 BFGS: 214 15:41:58 -78.311962 0.0000 BFGS: 215 15:41:58 -78.311962 0.0000 BFGS: 216 15:41:58 -78.311962 0.0000 BFGS: 217 15:41:58 -78.311962 0.0000 BFGS: 218 15:41:58 -78.311962 0.0000 BFGS: 219 15:41:58 -78.311962 0.0000 BFGS: 220 15:41:58 -78.311962 0.0000 BFGS: 221 15:41:58 -78.311962 0.0000 BFGS: 222 15:41:58 -78.311962 0.0000 BFGS: 223 15:41:58 -78.311962 0.0000 BFGS: 224 15:41:58 -78.311962 0.0000 BFGS: 225 15:41:58 -78.311962 0.0000 BFGS: 226 15:41:58 -78.311962 0.0000 BFGS: 227 15:41:58 -78.311962 0.0000 BFGS: 228 15:41:58 -78.311962 0.0000 BFGS: 229 15:41:58 -78.311962 0.0000 BFGS: 230 15:41:58 -78.311962 0.0000 BFGS: 231 15:41:58 -78.311962 0.0000 BFGS: 232 15:41:58 -78.311962 0.0000 BFGS: 233 15:41:58 -78.311962 0.0000 BFGS: 234 15:41:58 -78.311962 0.0000 BFGS: 235 15:41:58 -78.311962 0.0000 BFGS: 236 15:41:58 -78.311962 0.0000 BFGS: 237 15:41:58 -78.311962 0.0000 BFGS: 238 15:41:58 -78.311962 0.0000 BFGS: 239 15:41:58 -78.311962 0.0000 BFGS: 240 15:41:58 -78.311962 0.0000 BFGS: 241 15:41:58 -78.311962 0.0000 BFGS: 242 15:41:58 -78.311962 0.0000 BFGS: 243 15:41:58 -78.311962 0.0000 BFGS: 244 15:41:59 -78.311962 0.0000 BFGS: 245 15:41:59 -78.311962 0.0000 BFGS: 246 15:41:59 -78.311962 0.0000 BFGS: 247 15:41:59 -78.311962 0.0000 BFGS: 248 15:41:59 -78.311962 0.0000 BFGS: 249 15:41:59 -78.311962 0.0000 BFGS: 250 15:41:59 -78.311962 0.0000 BFGS: 251 15:41:59 -78.311962 0.0000 BFGS: 252 15:41:59 -78.311962 0.0000 BFGS: 253 15:41:59 -78.311962 0.0000 BFGS: 254 15:41:59 -78.311962 0.0000 BFGS: 255 15:41:59 -78.311962 0.0000 BFGS: 256 15:41:59 -78.311962 0.0000 BFGS: 257 15:41:59 -78.311962 0.0000 BFGS: 258 15:41:59 -78.311962 0.0000 BFGS: 259 15:41:59 -78.311962 0.0000 BFGS: 260 15:41:59 -78.311962 0.0000 BFGS: 261 15:41:59 -78.311962 0.0000 BFGS: 262 15:41:59 -78.311962 0.0000 BFGS: 263 15:41:59 -78.311962 0.0000 BFGS: 264 15:41:59 -78.311962 0.0000 BFGS: 265 15:41:59 -78.311962 0.0000 BFGS: 266 15:41:59 -78.311962 0.0000 BFGS: 267 15:41:59 -78.311962 0.0000 BFGS: 268 15:41:59 -78.311962 0.0000 BFGS: 269 15:41:59 -78.311962 0.0000 BFGS: 270 15:41:59 -78.311962 0.0000 BFGS: 271 15:41:59 -78.311962 0.0000 BFGS: 272 15:41:59 -78.311962 0.0000 BFGS: 273 15:41:59 -78.311962 0.0000 BFGS: 274 15:41:59 -78.311962 0.0000 BFGS: 275 15:41:59 -78.311962 0.0000 BFGS: 276 15:41:59 -78.311962 0.0000 BFGS: 277 15:41:59 -78.311962 0.0000 BFGS: 278 15:41:59 -78.311962 0.0000 BFGS: 279 15:41:59 -78.311962 0.0000 BFGS: 280 15:41:59 -78.311962 0.0000 BFGS: 281 15:41:59 -78.311962 0.0000 BFGS: 282 15:41:59 -78.311962 0.0000 BFGS: 283 15:41:59 -78.311962 0.0000 BFGS: 284 15:41:59 -78.311962 0.0000 BFGS: 285 15:41:59 -78.311962 0.0000 BFGS: 286 15:41:59 -78.311962 0.0000 BFGS: 287 15:41:59 -78.311962 0.0000 BFGS: 288 15:41:59 -78.311962 0.0000 BFGS: 289 15:41:59 -78.311962 0.0000 BFGS: 290 15:41:59 -78.311962 0.0000 BFGS: 291 15:41:59 -78.311962 0.0000 BFGS: 292 15:41:59 -78.311962 0.0000 BFGS: 293 15:41:59 -78.311962 0.0000 BFGS: 294 15:41:59 -78.311962 0.0000 BFGS: 295 15:41:59 -78.311962 0.0000 BFGS: 296 15:41:59 -78.311962 0.0000 BFGS: 297 15:41:59 -78.311962 0.0000 BFGS: 298 15:41:59 -78.311962 0.0000 BFGS: 299 15:41:59 -78.311962 0.0000 BFGS: 300 15:41:59 -78.311962 0.0000 BFGS: 301 15:41:59 -78.311962 0.0000 BFGS: 302 15:41:59 -78.311962 0.0000 BFGS: 303 15:41:59 -78.311962 0.0000 BFGS: 304 15:41:59 -78.311962 0.0000 BFGS: 305 15:41:59 -78.311962 0.0000 BFGS: 306 15:41:59 -78.311962 0.0000 BFGS: 307 15:41:59 -78.311962 0.0000 BFGS: 308 15:41:59 -78.311962 0.0000 BFGS: 309 15:41:59 -78.311962 0.0000 BFGS: 310 15:41:59 -78.311962 0.0000 BFGS: 311 15:41:59 -78.311962 0.0000 BFGS: 312 15:41:59 -78.311962 0.0000 BFGS: 313 15:41:59 -78.311962 0.0000 BFGS: 314 15:41:59 -78.311962 0.0000 BFGS: 315 15:41:59 -78.311962 0.0000 BFGS: 316 15:41:59 -78.311962 0.0000 BFGS: 317 15:41:59 -78.311962 0.0000 BFGS: 318 15:41:59 -78.311962 0.0000 BFGS: 319 15:41:59 -78.311962 0.0000 BFGS: 320 15:41:59 -78.311962 0.0000 BFGS: 321 15:41:59 -78.311962 0.0000 BFGS: 322 15:41:59 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-78.311962 0.0000 BFGS: 620 15:42:00 -78.311962 0.0000 BFGS: 621 15:42:00 -78.311962 0.0000 BFGS: 622 15:42:00 -78.311962 0.0000 BFGS: 623 15:42:00 -78.311962 0.0000 BFGS: 624 15:42:00 -78.311962 0.0000 BFGS: 625 15:42:00 -78.311962 0.0000 BFGS: 626 15:42:00 -78.311962 0.0000 BFGS: 627 15:42:00 -78.311962 0.0000 BFGS: 628 15:42:00 -78.311962 0.0000 BFGS: 629 15:42:00 -78.311962 0.0000 BFGS: 630 15:42:00 -78.311962 0.0000 BFGS: 631 15:42:00 -78.311962 0.0000 BFGS: 632 15:42:00 -78.311962 0.0000 BFGS: 633 15:42:00 -78.311962 0.0000 BFGS: 634 15:42:00 -78.311962 0.0000 BFGS: 635 15:42:00 -78.311962 0.0000 BFGS: 636 15:42:00 -78.311962 0.0000 BFGS: 637 15:42:00 -78.311962 0.0000 BFGS: 638 15:42:00 -78.311962 0.0000 BFGS: 639 15:42:00 -78.311962 0.0000 BFGS: 640 15:42:00 -78.311962 0.0000 BFGS: 641 15:42:00 -78.311962 0.0000 Minimization converged after 641 steps. Maximum force component: 8.413065022416776e-09 eV/Angstrom Maximum stress component: 6.018801247043532e-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([[4.85001480590975, -0.29125980719765776, 0.14054642233593273], [-1.5434536946202004, 4.705961253728532, 0.018643219870103114], [-0.18393559734846981, -0.08477648108318311, 6.171614662297182]]) forces = [[ 3.15010906e-10 6.43290421e-11 -1.47542423e-10] [ 1.78170589e-10 1.87867000e-10 -2.35088365e-10] [-5.87098647e-10 1.03416897e-09 -1.41068435e-10] [-4.04304390e-09 8.71527295e-11 9.50572232e-10] [ 7.15618509e-10 -7.09309611e-10 -1.60478414e-09] [ 4.75110401e-09 3.57281907e-09 4.76272460e-09] [ 3.55460286e-10 -9.84708176e-10 -1.65657787e-09] [ 1.32206879e-09 3.03498365e-09 2.74027667e-09] [-3.33197198e-09 -8.41306502e-09 -4.51576304e-09] [-2.80042656e-11 2.40703790e-09 8.53092430e-10] [-6.09509991e-10 -1.98447953e-10 -9.73281969e-10] [ 9.62203706e-10 -8.28316304e-11 -3.25600935e-11]] stress = [ 6.83648012e-11 -5.64945165e-10 6.01880125e-10 7.80114517e-11 -1.60026636e-10 4.81718001e-10] energy per atom = -6.525996797410891 =============================================== ==== 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 15:42:01 -39.539205 10.8589 BFGS: 1 15:42:01 -41.468953 5.0602 BFGS: 2 15:42:01 -41.879885 8.4442 BFGS: 3 15:42:01 -42.296177 7.7521 BFGS: 4 15:42:01 -42.616652 6.8086 BFGS: 5 15:42:01 -42.920989 6.1123 BFGS: 6 15:42:01 -43.205295 6.1994 BFGS: 7 15:42:01 -43.545494 7.6898 BFGS: 8 15:42:01 -43.945200 7.6785 BFGS: 9 15:42:01 -44.250086 6.5455 BFGS: 10 15:42:01 -44.910691 9.0919 BFGS: 11 15:42:01 -45.449549 11.1461 BFGS: 12 15:42:01 -45.929766 11.9349 BFGS: 13 15:42:01 -46.373045 13.8586 BFGS: 14 15:42:01 -46.792732 18.5447 BFGS: 15 15:42:01 -47.243050 22.5345 BFGS: 16 15:42:01 -47.787654 23.5716 BFGS: 17 15:42:01 -48.385931 23.4019 BFGS: 18 15:42:01 -49.005655 23.5258 BFGS: 19 15:42:01 -48.745562 34.7539 BFGS: 20 15:42:01 -50.237069 20.2433 BFGS: 21 15:42:01 -50.809860 15.7014 BFGS: 22 15:42:01 -51.291812 10.5529 BFGS: 23 15:42:01 -49.183778 44.0193 BFGS: 24 15:42:01 -51.558884 4.4052 BFGS: 25 15:42:01 -51.687317 4.2715 BFGS: 26 15:42:01 -51.813440 4.0596 BFGS: 27 15:42:01 -51.930581 3.8260 BFGS: 28 15:42:01 -52.039962 3.5976 BFGS: 29 15:42:01 -52.140850 3.6055 BFGS: 30 15:42:01 -52.233439 3.6321 BFGS: 31 15:42:01 -52.317217 2.8755 BFGS: 32 15:42:01 -52.389337 2.5484 BFGS: 33 15:42:01 -52.451176 2.3259 BFGS: 34 15:42:01 -52.503733 2.0650 BFGS: 35 15:42:01 -52.547189 1.8251 BFGS: 36 15:42:01 -52.581829 1.5745 BFGS: 37 15:42:01 -52.607832 1.3248 BFGS: 38 15:42:01 -52.625409 1.0643 BFGS: 39 15:42:01 -52.634859 0.8327 BFGS: 40 15:42:01 -52.637440 0.7227 BFGS: 41 15:42:01 -52.640124 0.5979 BFGS: 42 15:42:01 -52.644134 0.3927 BFGS: 43 15:42:01 -52.646633 0.2505 BFGS: 44 15:42:01 -52.647825 0.2029 BFGS: 45 15:42:01 -52.648459 0.1732 BFGS: 46 15:42:01 -52.649024 0.1104 BFGS: 47 15:42:01 -52.649337 0.0367 BFGS: 48 15:42:01 -52.649432 0.0289 BFGS: 49 15:42:01 -52.649470 0.0306 BFGS: 50 15:42:01 -52.649530 0.0367 BFGS: 51 15:42:01 -52.649631 0.0500 BFGS: 52 15:42:01 -52.649756 0.0548 BFGS: 53 15:42:01 -52.649848 0.0483 BFGS: 54 15:42:01 -52.649895 0.0368 BFGS: 55 15:42:01 -52.649928 0.0256 BFGS: 56 15:42:01 -52.649962 0.0147 BFGS: 57 15:42:01 -52.649987 0.0105 BFGS: 58 15:42:01 -52.649997 0.0103 BFGS: 59 15:42:01 -52.650002 0.0107 BFGS: 60 15:42:01 -52.650006 0.0105 BFGS: 61 15:42:01 -52.650012 0.0085 BFGS: 62 15:42:01 -52.650016 0.0052 BFGS: 63 15:42:01 -52.650017 0.0028 BFGS: 64 15:42:01 -52.650018 0.0019 BFGS: 65 15:42:01 -52.650018 0.0024 BFGS: 66 15:42:01 -52.650019 0.0032 BFGS: 67 15:42:01 -52.650019 0.0029 BFGS: 68 15:42:01 -52.650019 0.0022 BFGS: 69 15:42:01 -52.650020 0.0018 BFGS: 70 15:42:01 -52.650020 0.0017 BFGS: 71 15:42:01 -52.650020 0.0018 BFGS: 72 15:42:01 -52.650020 0.0013 BFGS: 73 15:42:01 -52.650020 0.0013 BFGS: 74 15:42:01 -52.650020 0.0012 BFGS: 75 15:42:01 -52.650020 0.0017 BFGS: 76 15:42:01 -52.650020 0.0014 BFGS: 77 15:42:01 -52.650020 0.0006 BFGS: 78 15:42:01 -52.650020 0.0001 BFGS: 79 15:42:01 -52.650020 0.0001 BFGS: 80 15:42:01 -52.650020 0.0002 BFGS: 81 15:42:01 -52.650020 0.0003 BFGS: 82 15:42:01 -52.650020 0.0003 BFGS: 83 15:42:01 -52.650020 0.0001 BFGS: 84 15:42:01 -52.650020 0.0001 BFGS: 85 15:42:01 -52.650020 0.0001 BFGS: 86 15:42:01 -52.650020 0.0001 BFGS: 87 15:42:01 -52.650020 0.0001 BFGS: 88 15:42:01 -52.650020 0.0001 BFGS: 89 15:42:01 -52.650020 0.0000 BFGS: 90 15:42:01 -52.650020 0.0000 BFGS: 91 15:42:01 -52.650020 0.0000 BFGS: 92 15:42:01 -52.650020 0.0000 BFGS: 93 15:42:01 -52.650020 0.0000 BFGS: 94 15:42:01 -52.650020 0.0000 BFGS: 95 15:42:01 -52.650020 0.0000 BFGS: 96 15:42:01 -52.650020 0.0000 BFGS: 97 15:42:01 -52.650020 0.0000 BFGS: 98 15:42:01 -52.650020 0.0000 BFGS: 99 15:42:01 -52.650020 0.0000 BFGS: 100 15:42:01 -52.650020 0.0000 BFGS: 101 15:42:01 -52.650020 0.0000 BFGS: 102 15:42:01 -52.650020 0.0000 BFGS: 103 15:42:01 -52.650020 0.0000 BFGS: 104 15:42:01 -52.650020 0.0000 BFGS: 105 15:42:01 -52.650020 0.0000 BFGS: 106 15:42:01 -52.650020 0.0000 BFGS: 107 15:42:01 -52.650020 0.0000 BFGS: 108 15:42:01 -52.650020 0.0000 BFGS: 109 15:42:01 -52.650020 0.0000 BFGS: 110 15:42:01 -52.650020 0.0000 BFGS: 111 15:42:01 -52.650020 0.0000 BFGS: 112 15:42:01 -52.650020 0.0000 BFGS: 113 15:42:01 -52.650020 0.0000 BFGS: 114 15:42:01 -52.650020 0.0000 BFGS: 115 15:42:01 -52.650020 0.0000 BFGS: 116 15:42:01 -52.650020 0.0000 BFGS: 117 15:42:01 -52.650020 0.0000 BFGS: 118 15:42:01 -52.650020 0.0000 BFGS: 119 15:42:01 -52.650020 0.0000 BFGS: 120 15:42:01 -52.650020 0.0000 BFGS: 121 15:42:01 -52.650020 0.0000 BFGS: 122 15:42:01 -52.650020 0.0000 BFGS: 123 15:42:01 -52.650020 0.0000 BFGS: 124 15:42:01 -52.650020 0.0000 BFGS: 125 15:42:01 -52.650020 0.0000 BFGS: 126 15:42:01 -52.650020 0.0000 BFGS: 127 15:42:01 -52.650020 0.0000 BFGS: 128 15:42:01 -52.650020 0.0000 BFGS: 129 15:42:01 -52.650020 0.0000 BFGS: 130 15:42:01 -52.650020 0.0000 BFGS: 131 15:42:01 -52.650020 0.0000 BFGS: 132 15:42:01 -52.650020 0.0000 BFGS: 133 15:42:01 -52.650020 0.0000 BFGS: 134 15:42:01 -52.650020 0.0000 BFGS: 135 15:42:01 -52.650020 0.0000 BFGS: 136 15:42:01 -52.650020 0.0000 BFGS: 137 15:42:01 -52.650020 0.0000 BFGS: 138 15:42:01 -52.650020 0.0000 BFGS: 139 15:42:01 -52.650020 0.0000 BFGS: 140 15:42:01 -52.650020 0.0000 BFGS: 141 15:42:01 -52.650020 0.0000 BFGS: 142 15:42:01 -52.650020 0.0000 BFGS: 143 15:42:01 -52.650020 0.0000 BFGS: 144 15:42:01 -52.650020 0.0000 BFGS: 145 15:42:01 -52.650020 0.0000 BFGS: 146 15:42:01 -52.650020 0.0000 BFGS: 147 15:42:01 -52.650020 0.0000 BFGS: 148 15:42:01 -52.650020 0.0000 BFGS: 149 15:42:01 -52.650020 0.0000 BFGS: 150 15:42:01 -52.650020 0.0000 BFGS: 151 15:42:01 -52.650020 0.0000 BFGS: 152 15:42:01 -52.650020 0.0000 BFGS: 153 15:42:01 -52.650020 0.0000 BFGS: 154 15:42:01 -52.650020 0.0000 BFGS: 155 15:42:01 -52.650020 0.0000 BFGS: 156 15:42:01 -52.650020 0.0000 BFGS: 157 15:42:01 -52.650020 0.0000 Minimization converged after 157 steps. Maximum force component: 8.494584188833974e-09 eV/Angstrom Maximum stress component: 1.8350294012555328e-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([[5.8325178730164575, -0.0034501626127156322, 0.002200245202558926], [0.10099329214798569, 7.151506086404485, -0.015077206172116487], [-0.028401639202332105, -0.03555554892113261, 6.009781656958225]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.46864248e-09 8.66709274e-11 3.34103539e-09] [-1.96588190e-09 1.56557434e-10 -3.44117745e-09] [-6.00580030e-10 7.70500752e-09 -2.96726904e-09] [ 2.55445887e-10 -8.45029552e-09 3.34509287e-09] [ 3.47806206e-09 8.49458419e-09 3.19083005e-09] [-3.63270414e-09 -7.56770133e-09 -3.53256919e-09] [-3.15707105e-09 9.28517430e-10 -2.78192536e-09] [ 3.07139958e-09 4.39020875e-10 4.06954448e-09] [ 2.42282461e-09 -9.32156186e-10 2.61477884e-09] [-2.34013776e-09 -8.60206129e-10 -3.83834380e-09]] stress = [-2.88875471e-11 8.81966993e-12 -2.77203872e-11 -1.83502940e-10 -7.28820383e-12 -1.27226783e-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 15:42:02 -64.749459 24.5237 BFGS: 1 15:42:02 -66.793275 14.1988 BFGS: 2 15:42:02 -68.168629 4.8955 BFGS: 3 15:42:02 -69.231241 4.1653 BFGS: 4 15:42:02 -70.032817 3.4619 BFGS: 5 15:42:02 -70.613665 2.6384 BFGS: 6 15:42:02 -71.054590 1.7162 BFGS: 7 15:42:02 -71.404765 1.5698 BFGS: 8 15:42:02 -71.701720 1.5466 BFGS: 9 15:42:02 -71.926981 1.4152 BFGS: 10 15:42:02 -72.113863 1.2888 BFGS: 11 15:42:02 -72.271569 1.2259 BFGS: 12 15:42:02 -72.406705 1.2347 BFGS: 13 15:42:02 -72.522002 1.1217 BFGS: 14 15:42:02 -72.622002 0.9778 BFGS: 15 15:42:02 -72.710123 0.7737 BFGS: 16 15:42:02 -72.789332 0.7476 BFGS: 17 15:42:02 -72.860873 0.7101 BFGS: 18 15:42:02 -72.925738 0.6411 BFGS: 19 15:42:02 -72.982429 0.5906 BFGS: 20 15:42:02 -73.034399 0.6760 BFGS: 21 15:42:02 -73.067505 1.0884 BFGS: 22 15:42:02 -73.097636 0.4337 BFGS: 23 15:42:02 -73.122819 0.3343 BFGS: 24 15:42:02 -73.137953 0.3625 BFGS: 25 15:42:02 -73.160421 0.3850 BFGS: 26 15:42:02 -73.177532 0.3424 BFGS: 27 15:42:02 -73.193274 0.3465 BFGS: 28 15:42:02 -73.210812 0.3547 BFGS: 29 15:42:02 -73.227713 0.3630 BFGS: 30 15:42:02 -73.243834 0.3574 BFGS: 31 15:42:02 -73.256208 0.3023 BFGS: 32 15:42:02 -73.269812 0.3357 BFGS: 33 15:42:02 -73.288557 0.3357 BFGS: 34 15:42:02 -73.304117 0.3674 BFGS: 35 15:42:02 -73.322583 0.4470 BFGS: 36 15:42:02 -73.335383 0.4740 BFGS: 37 15:42:02 -73.353091 0.4320 BFGS: 38 15:42:02 -73.368308 0.4249 BFGS: 39 15:42:02 -73.381931 0.3417 BFGS: 40 15:42:02 -73.389978 0.2194 BFGS: 41 15:42:02 -73.396929 0.2312 BFGS: 42 15:42:02 -73.402243 0.1634 BFGS: 43 15:42:02 -73.406625 0.1991 BFGS: 44 15:42:02 -73.409456 0.1753 BFGS: 45 15:42:02 -73.412277 0.1990 BFGS: 46 15:42:02 -73.415740 0.1688 BFGS: 47 15:42:02 -73.419794 0.1758 BFGS: 48 15:42:02 -73.423524 0.1758 BFGS: 49 15:42:02 -73.426632 0.1675 BFGS: 50 15:42:02 -73.429392 0.1805 BFGS: 51 15:42:02 -73.432619 0.1814 BFGS: 52 15:42:02 -73.436061 0.2623 BFGS: 53 15:42:02 -73.439379 0.3481 BFGS: 54 15:42:02 -73.442590 0.3523 BFGS: 55 15:42:02 -73.445631 0.2473 BFGS: 56 15:42:02 -73.447953 0.1441 BFGS: 57 15:42:02 -73.449453 0.0972 BFGS: 58 15:42:02 -73.450464 0.0828 BFGS: 59 15:42:03 -73.451403 0.0815 BFGS: 60 15:42:03 -73.452438 0.1158 BFGS: 61 15:42:03 -73.453509 0.1523 BFGS: 62 15:42:03 -73.454515 0.1472 BFGS: 63 15:42:03 -73.455501 0.1194 BFGS: 64 15:42:03 -73.456513 0.0941 BFGS: 65 15:42:03 -73.457611 0.0877 BFGS: 66 15:42:03 -73.458795 0.1235 BFGS: 67 15:42:03 -73.459924 0.1457 BFGS: 68 15:42:03 -73.460875 0.1275 BFGS: 69 15:42:03 -73.461684 0.1169 BFGS: 70 15:42:03 -73.462462 0.0975 BFGS: 71 15:42:03 -73.463267 0.0878 BFGS: 72 15:42:03 -73.464078 0.0837 BFGS: 73 15:42:03 -73.464885 0.0669 BFGS: 74 15:42:03 -73.465758 0.0745 BFGS: 75 15:42:03 -73.466725 0.0819 BFGS: 76 15:42:03 -73.467681 0.0849 BFGS: 77 15:42:03 -73.468490 0.0749 BFGS: 78 15:42:03 -73.469154 0.0650 BFGS: 79 15:42:03 -73.469789 0.0649 BFGS: 80 15:42:03 -73.470501 0.0690 BFGS: 81 15:42:03 -73.471237 0.0935 BFGS: 82 15:42:03 -73.471843 0.0931 BFGS: 83 15:42:03 -73.472250 0.0680 BFGS: 84 15:42:03 -73.472502 0.0398 BFGS: 85 15:42:03 -73.472676 0.0310 BFGS: 86 15:42:03 -73.472837 0.0362 BFGS: 87 15:42:03 -73.473036 0.0579 BFGS: 88 15:42:03 -73.473310 0.0684 BFGS: 89 15:42:03 -73.473641 0.0561 BFGS: 90 15:42:03 -73.473947 0.0396 BFGS: 91 15:42:03 -73.474188 0.0494 BFGS: 92 15:42:03 -73.474423 0.0474 BFGS: 93 15:42:03 -73.474751 0.0665 BFGS: 94 15:42:03 -73.475232 0.0741 BFGS: 95 15:42:03 -73.475839 0.0896 BFGS: 96 15:42:03 -73.476480 0.0847 BFGS: 97 15:42:03 -73.477114 0.0784 BFGS: 98 15:42:03 -73.477766 0.1032 BFGS: 99 15:42:03 -73.478433 0.1107 BFGS: 100 15:42:03 -73.479056 0.0883 BFGS: 101 15:42:03 -73.479617 0.0781 BFGS: 102 15:42:03 -73.480131 0.0617 BFGS: 103 15:42:03 -73.480561 0.0461 BFGS: 104 15:42:03 -73.480809 0.0341 BFGS: 105 15:42:03 -73.480905 0.0201 BFGS: 106 15:42:03 -73.480939 0.0136 BFGS: 107 15:42:03 -73.480967 0.0158 BFGS: 108 15:42:03 -73.481014 0.0196 BFGS: 109 15:42:03 -73.481077 0.0232 BFGS: 110 15:42:03 -73.481137 0.0230 BFGS: 111 15:42:03 -73.481173 0.0244 BFGS: 112 15:42:03 -73.481196 0.0258 BFGS: 113 15:42:03 -73.481220 0.0204 BFGS: 114 15:42:03 -73.481246 0.0141 BFGS: 115 15:42:03 -73.481268 0.0120 BFGS: 116 15:42:03 -73.481282 0.0153 BFGS: 117 15:42:03 -73.481297 0.0191 BFGS: 118 15:42:03 -73.481323 0.0222 BFGS: 119 15:42:03 -73.481380 0.0291 BFGS: 120 15:42:03 -73.481491 0.0402 BFGS: 121 15:42:03 -73.481652 0.0390 BFGS: 122 15:42:03 -73.481792 0.0232 BFGS: 123 15:42:03 -73.481866 0.0160 BFGS: 124 15:42:03 -73.481910 0.0193 BFGS: 125 15:42:03 -73.481980 0.0227 BFGS: 126 15:42:03 -73.482127 0.0363 BFGS: 127 15:42:03 -73.482396 0.0473 BFGS: 128 15:42:03 -73.482726 0.0426 BFGS: 129 15:42:03 -73.482936 0.0206 BFGS: 130 15:42:03 -73.482996 0.0135 BFGS: 131 15:42:03 -73.483010 0.0129 BFGS: 132 15:42:03 -73.483029 0.0122 BFGS: 133 15:42:03 -73.483070 0.0126 BFGS: 134 15:42:03 -73.483141 0.0218 BFGS: 135 15:42:03 -73.483226 0.0243 BFGS: 136 15:42:03 -73.483288 0.0172 BFGS: 137 15:42:03 -73.483325 0.0178 BFGS: 138 15:42:03 -73.483365 0.0166 BFGS: 139 15:42:03 -73.483435 0.0198 BFGS: 140 15:42:03 -73.483534 0.0259 BFGS: 141 15:42:03 -73.483617 0.0206 BFGS: 142 15:42:03 -73.483646 0.0066 BFGS: 143 15:42:03 -73.483649 0.0050 BFGS: 144 15:42:03 -73.483650 0.0006 BFGS: 145 15:42:03 -73.483650 0.0003 BFGS: 146 15:42:03 -73.483650 0.0003 BFGS: 147 15:42:03 -73.483650 0.0003 BFGS: 148 15:42:03 -73.483650 0.0003 BFGS: 149 15:42:03 -73.483650 0.0005 BFGS: 150 15:42:03 -73.483650 0.0006 BFGS: 151 15:42:03 -73.483650 0.0005 BFGS: 152 15:42:03 -73.483650 0.0002 BFGS: 153 15:42:03 -73.483650 0.0001 BFGS: 154 15:42:03 -73.483650 0.0000 BFGS: 155 15:42:03 -73.483650 0.0000 BFGS: 156 15:42:03 -73.483650 0.0000 BFGS: 157 15:42:03 -73.483650 0.0000 BFGS: 158 15:42:03 -73.483650 0.0000 BFGS: 159 15:42:03 -73.483650 0.0000 BFGS: 160 15:42:03 -73.483650 0.0000 BFGS: 161 15:42:03 -73.483650 0.0000 BFGS: 162 15:42:03 -73.483650 0.0000 Minimization converged after 162 steps. Maximum force component: 4.8410631059425685e-09 eV/Angstrom Maximum stress component: 2.8188066850862855e-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([[5.510301098480373, -0.10287168841509847, -0.415406239870806], [-0.4343211180703207, 4.486782120437075, -0.2868001488002946], [-0.7487079160902421, 0.05579619570100677, 7.0043408698567555]]) forces = [[ 1.08323298e-10 -7.20711157e-10 7.20070788e-10] [ 9.87525617e-11 -7.87317656e-10 4.33881459e-10] [-4.33645453e-09 7.51005466e-10 3.77025033e-09] [-1.59094551e-09 6.42008530e-10 -1.12547147e-09] [ 1.62823625e-09 2.68727485e-09 -2.25574587e-09] [ 6.25549335e-10 6.13199491e-11 9.48771950e-10] [-1.14527028e-09 1.33306038e-09 -3.61732947e-10] [-2.90236404e-09 -2.83589333e-09 1.07300323e-09] [ 2.47436915e-09 1.22463839e-09 -6.91323221e-10] [-8.86273666e-10 -1.84240811e-09 1.61271096e-09] [ 4.84106311e-09 3.85172619e-10 -3.38638773e-09] [ 1.08501982e-09 -8.98144510e-10 -7.38035105e-10]] stress = [-2.17584282e-11 1.50757081e-11 -2.81880669e-11 1.64171762e-11 1.01967730e-12 2.14411445e-11] energy per atom = -6.123637489754555 =============================================== 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