element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP12_1_8a_4a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['4.8148', '1.0090554', '1.2337792', '90.6769', '93.4213', '104.9604', '0.83444658', '0.74316558', '0.34789913', '0.31031066', '0.56129773', '0.4409883', '0.2622917', '0.99750129', '0.65820089', '0.99658833', '0.21559092', '0.17096706', '0.70388831', '0.8997527', '0.88210274', '0.49799755', '0.35970518', '0.017010708', '0.18151059', '0.74077863', '0.040367867', '0.83099114', '0.40874711', '0.68029927', '0.92167637', '0.88407129', '0.10373225', '0.054298238', '0.67769524', '0.55407388', '0.27578218', '0.47620465', '0.16974965', '0.57041835', '0.17076969', '0.80067824'] Parameter values for parameter set 1: ['5.8657', '1.2285831', '0.88604941', '90.2824', '90.3358', '89.1585', '0.41459729', '0.0082198577', '0.029490745', '0.58625089', '0.9918205', '0.50884854', '0.012148495', '0.77078629', '0.28170374', '0.98828716', '0.22919128', '0.78031836', '0.20125141', '0.28788392', '0.28417671', '0.79932241', '0.71162227', '0.78413436', '0.20658201', '0.70532472', '0.78417706', '0.79242869', '0.29549605', '0.27851723', '0.99595039', '0.34010478', '0.50398068', '0.0044277995', '0.65861506', '0.0050105426', '0.0019353736', '0.66366922', '0.56105863', '0.99681808', '0.33726605', '0.060483403'] Parameter values for parameter set 2: ['5.1347', '0.82078797', '1.4132666', '85.4688', '90.8162', '94.3029', '0.26152311', '0.036363248', '0.47375313', '0.31276043', '0.7767732', '0.35014332', '0.91432073', '0.44746606', '0.523864', '0.48075394', '0.4523015', '0.75993705', '0.72084256', '0.97188126', '0.73971897', '0.69888876', '0.71358261', '0.064416172', '0.076492034', '0.34730142', '0.1688373', '0.21668388', '0.85548518', '0.93675313', '0.9768157', '0.5784031', '0.99226111', '0.50670267', '0.76834979', '0.87917566', '0.15030203', '0.39754504', '0.38406876', '0.78917417', '0.35432758', '0.72707139'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_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 14:43:34 -229.330189 4.0530 BFGS: 1 14:43:34 -230.062415 1.8058 BFGS: 2 14:43:34 -230.325761 0.7948 BFGS: 3 14:43:34 -230.358561 0.5441 BFGS: 4 14:43:34 -230.390234 0.3981 BFGS: 5 14:43:34 -230.406103 0.3817 BFGS: 6 14:43:34 -230.429490 0.4814 BFGS: 7 14:43:34 -230.454415 0.5660 BFGS: 8 14:43:34 -230.493708 0.6705 BFGS: 9 14:43:34 -230.535420 0.7352 BFGS: 10 14:43:34 -230.578105 0.7740 BFGS: 11 14:43:34 -230.622679 0.8097 BFGS: 12 14:43:34 -230.665590 0.8516 BFGS: 13 14:43:35 -230.708235 0.8975 BFGS: 14 14:43:35 -230.753129 0.9318 BFGS: 15 14:43:35 -230.804044 0.9186 BFGS: 16 14:43:35 -230.870311 0.8607 BFGS: 17 14:43:35 -230.961485 0.9775 BFGS: 18 14:43:35 -231.044124 0.9441 BFGS: 19 14:43:35 -231.130170 0.8989 BFGS: 20 14:43:35 -231.199158 0.9550 BFGS: 21 14:43:35 -231.281290 0.9464 BFGS: 22 14:43:35 -231.332792 0.8876 BFGS: 23 14:43:35 -231.398637 0.7767 BFGS: 24 14:43:35 -231.448649 0.6650 BFGS: 25 14:43:35 -231.503793 0.5397 BFGS: 26 14:43:35 -231.556797 0.5759 BFGS: 27 14:43:35 -231.613529 0.6377 BFGS: 28 14:43:35 -231.660459 0.5927 BFGS: 29 14:43:35 -231.709020 0.5052 BFGS: 30 14:43:35 -231.745911 0.6149 BFGS: 31 14:43:35 -231.793164 0.6991 BFGS: 32 14:43:35 -231.843451 0.6841 BFGS: 33 14:43:35 -231.895631 0.6447 BFGS: 34 14:43:35 -231.945196 0.5959 BFGS: 35 14:43:35 -231.989447 0.5130 BFGS: 36 14:43:35 -232.026678 0.5604 BFGS: 37 14:43:35 -232.062905 0.5849 BFGS: 38 14:43:35 -232.098487 0.5957 BFGS: 39 14:43:35 -232.137225 0.5630 BFGS: 40 14:43:35 -232.168020 0.5351 BFGS: 41 14:43:35 -232.201731 0.5339 BFGS: 42 14:43:35 -232.231345 0.5137 BFGS: 43 14:43:35 -232.265241 0.5119 BFGS: 44 14:43:35 -232.296252 0.4583 BFGS: 45 14:43:35 -232.327090 0.4280 BFGS: 46 14:43:35 -232.351144 0.3797 BFGS: 47 14:43:35 -232.368282 0.2678 BFGS: 48 14:43:35 -232.375440 0.2479 BFGS: 49 14:43:35 -232.383086 0.1913 BFGS: 50 14:43:35 -232.386531 0.1709 BFGS: 51 14:43:35 -232.390334 0.1835 BFGS: 52 14:43:35 -232.395200 0.2056 BFGS: 53 14:43:35 -232.399193 0.1690 BFGS: 54 14:43:35 -232.401279 0.1381 BFGS: 55 14:43:35 -232.402333 0.0939 BFGS: 56 14:43:35 -232.403396 0.0656 BFGS: 57 14:43:35 -232.404061 0.0678 BFGS: 58 14:43:35 -232.404729 0.0544 BFGS: 59 14:43:35 -232.405106 0.0426 BFGS: 60 14:43:35 -232.405600 0.0406 BFGS: 61 14:43:35 -232.405954 0.0493 BFGS: 62 14:43:35 -232.406345 0.0541 BFGS: 63 14:43:35 -232.406394 0.0480 BFGS: 64 14:43:35 -232.406571 0.0370 BFGS: 65 14:43:35 -232.406827 0.0287 BFGS: 66 14:43:35 -232.406804 0.0327 BFGS: 67 14:43:35 -232.406901 0.0280 BFGS: 68 14:43:35 -232.406982 0.0187 BFGS: 69 14:43:35 -232.407168 0.0159 BFGS: 70 14:43:35 -232.407396 0.0147 BFGS: 71 14:43:35 -232.407439 0.0146 BFGS: 72 14:43:35 -232.407475 0.0164 BFGS: 73 14:43:35 -232.407507 0.0133 BFGS: 74 14:43:35 -232.407535 0.0105 BFGS: 75 14:43:35 -232.407544 0.0101 BFGS: 76 14:43:35 -232.407560 0.0112 BFGS: 77 14:43:35 -232.407574 0.0092 BFGS: 78 14:43:35 -232.407583 0.0067 BFGS: 79 14:43:35 -232.407589 0.0055 BFGS: 80 14:43:35 -232.407594 0.0043 BFGS: 81 14:43:35 -232.407601 0.0042 BFGS: 82 14:43:35 -232.407606 0.0039 BFGS: 83 14:43:35 -232.407609 0.0035 BFGS: 84 14:43:35 -232.407606 0.0036 BFGS: 85 14:43:35 -232.407610 0.0046 BFGS: 86 14:43:35 -232.407610 0.0041 BFGS: 87 14:43:35 -232.407624 0.0026 BFGS: 88 14:43:35 -232.407628 0.0026 BFGS: 89 14:43:35 -232.407629 0.0022 BFGS: 90 14:43:35 -232.407630 0.0020 BFGS: 91 14:43:35 -232.407632 0.0015 BFGS: 92 14:43:35 -232.407628 0.0010 BFGS: 93 14:43:35 -232.407633 0.0007 BFGS: 94 14:43:35 -232.407630 0.0005 BFGS: 95 14:43:35 -232.407631 0.0003 BFGS: 96 14:43:35 -232.407634 0.0003 BFGS: 97 14:43:35 -232.407633 0.0002 BFGS: 98 14:43:35 -232.407635 0.0002 BFGS: 99 14:43:35 -232.407632 0.0002 BFGS: 100 14:43:35 -232.407632 0.0003 BFGS: 101 14:43:35 -232.407634 0.0003 BFGS: 102 14:43:35 -232.407633 0.0002 BFGS: 103 14:43:35 -232.407631 0.0001 BFGS: 104 14:43:35 -232.407632 0.0001 BFGS: 105 14:43:35 -232.407634 0.0001 BFGS: 106 14:43:35 -232.407632 0.0001 BFGS: 107 14:43:35 -232.407634 0.0001 BFGS: 108 14:43:35 -232.407631 0.0001 BFGS: 109 14:43:35 -232.407633 0.0001 BFGS: 110 14:43:35 -232.407632 0.0001 BFGS: 111 14:43:35 -232.407632 0.0000 BFGS: 112 14:43:35 -232.407633 0.0000 BFGS: 113 14:43:35 -232.407630 0.0000 BFGS: 114 14:43:35 -232.407630 0.0000 BFGS: 115 14:43:35 -232.407629 0.0000 BFGS: 116 14:43:35 -232.407631 0.0000 BFGS: 117 14:43:35 -232.407630 0.0000 BFGS: 118 14:43:35 -232.407631 0.0000 BFGS: 119 14:43:35 -232.407633 0.0000 BFGS: 120 14:43:35 -232.407633 0.0000 BFGS: 121 14:43:35 -232.407632 0.0000 BFGS: 122 14:43:35 -232.407631 0.0000 BFGS: 123 14:43:35 -232.407633 0.0000 BFGS: 124 14:43:35 -232.407630 0.0000 BFGS: 125 14:43:35 -232.407632 0.0000 BFGS: 126 14:43:35 -232.407635 0.0000 BFGS: 127 14:43:35 -232.407632 0.0000 BFGS: 128 14:43:35 -232.407633 0.0000 BFGS: 129 14:43:35 -232.407634 0.0000 BFGS: 130 14:43:35 -232.407632 0.0000 BFGS: 131 14:43:35 -232.407633 0.0000 BFGS: 132 14:43:35 -232.407632 0.0000 BFGS: 133 14:43:35 -232.407633 0.0000 BFGS: 134 14:43:35 -232.407631 0.0000 BFGS: 135 14:43:35 -232.407633 0.0000 BFGS: 136 14:43:35 -232.407632 0.0000 BFGS: 137 14:43:35 -232.407632 0.0000 BFGS: 138 14:43:35 -232.407630 0.0000 BFGS: 139 14:43:35 -232.407632 0.0000 BFGS: 140 14:43:35 -232.407632 0.0000 BFGS: 141 14:43:35 -232.407633 0.0000 BFGS: 142 14:43:35 -232.407631 0.0000 BFGS: 143 14:43:35 -232.407630 0.0000 BFGS: 144 14:43:35 -232.407631 0.0000 BFGS: 145 14:43:35 -232.407632 0.0000 BFGS: 146 14:43:35 -232.407633 0.0000 BFGS: 147 14:43:35 -232.407632 0.0000 BFGS: 148 14:43:35 -232.407631 0.0000 BFGS: 149 14:43:35 -232.407632 0.0000 BFGS: 150 14:43:35 -232.407632 0.0000 BFGS: 151 14:43:35 -232.407631 0.0000 BFGS: 152 14:43:35 -232.407633 0.0000 BFGS: 153 14:43:35 -232.407632 0.0000 BFGS: 154 14:43:35 -232.407634 0.0000 BFGS: 155 14:43:35 -232.407632 0.0000 BFGS: 156 14:43:35 -232.407634 0.0000 BFGS: 157 14:43:35 -232.407632 0.0000 BFGS: 158 14:43:35 -232.407634 0.0000 BFGS: 159 14:43:35 -232.407632 0.0000 BFGS: 160 14:43:35 -232.407632 0.0000 BFGS: 161 14:43:35 -232.407633 0.0000 BFGS: 162 14:43:35 -232.407633 0.0000 BFGS: 163 14:43:35 -232.407634 0.0000 BFGS: 164 14:43:35 -232.407632 0.0000 BFGS: 165 14:43:35 -232.407634 0.0000 BFGS: 166 14:43:35 -232.407633 0.0000 BFGS: 167 14:43:35 -232.407634 0.0000 BFGS: 168 14:43:35 -232.407632 0.0000 BFGS: 169 14:43:35 -232.407633 0.0000 BFGS: 170 14:43:35 -232.407632 0.0000 BFGS: 171 14:43:35 -232.407632 0.0000 BFGS: 172 14:43:36 -232.407634 0.0000 BFGS: 173 14:43:36 -232.407634 0.0000 BFGS: 174 14:43:36 -232.407632 0.0000 BFGS: 175 14:43:36 -232.407635 0.0000 BFGS: 176 14:43:36 -232.407630 0.0000 BFGS: 177 14:43:36 -232.407633 0.0000 BFGS: 178 14:43:36 -232.407631 0.0000 BFGS: 179 14:43:36 -232.407635 0.0000 BFGS: 180 14:43:36 -232.407631 0.0000 BFGS: 181 14:43:36 -232.407632 0.0000 BFGS: 182 14:43:36 -232.407632 0.0000 BFGS: 183 14:43:36 -232.407633 0.0000 BFGS: 184 14:43:36 -232.407632 0.0000 BFGS: 185 14:43:36 -232.407634 0.0000 BFGS: 186 14:43:36 -232.407633 0.0000 BFGS: 187 14:43:36 -232.407631 0.0000 BFGS: 188 14:43:36 -232.407634 0.0000 BFGS: 189 14:43:36 -232.407631 0.0000 BFGS: 190 14:43:36 -232.407633 0.0000 BFGS: 191 14:43:36 -232.407631 0.0000 BFGS: 192 14:43:36 -232.407633 0.0000 BFGS: 193 14:43:36 -232.407633 0.0000 BFGS: 194 14:43:36 -232.407633 0.0000 BFGS: 195 14:43:36 -232.407633 0.0000 BFGS: 196 14:43:36 -232.407632 0.0000 BFGS: 197 14:43:36 -232.407633 0.0000 BFGS: 198 14:43:36 -232.407631 0.0000 BFGS: 199 14:43:36 -232.407634 0.0000 BFGS: 200 14:43:36 -232.407632 0.0000 BFGS: 201 14:43:36 -232.407631 0.0000 BFGS: 202 14:43:36 -232.407632 0.0000 BFGS: 203 14:43:36 -232.407633 0.0000 BFGS: 204 14:43:36 -232.407632 0.0000 BFGS: 205 14:43:36 -232.407632 0.0000 BFGS: 206 14:43:36 -232.407632 0.0000 BFGS: 207 14:43:36 -232.407632 0.0000 BFGS: 208 14:43:36 -232.407633 0.0000 BFGS: 209 14:43:36 -232.407630 0.0000 BFGS: 210 14:43:36 -232.407634 0.0000 BFGS: 211 14:43:36 -232.407631 0.0000 BFGS: 212 14:43:36 -232.407633 0.0000 BFGS: 213 14:43:36 -232.407632 0.0000 BFGS: 214 14:43:36 -232.407634 0.0000 BFGS: 215 14:43:37 -232.407631 0.0000 BFGS: 216 14:43:37 -232.407633 0.0000 BFGS: 217 14:43:37 -232.407632 0.0000 BFGS: 218 14:43:37 -232.407633 0.0000 BFGS: 219 14:43:37 -232.407630 0.0000 BFGS: 220 14:43:37 -232.407633 0.0000 BFGS: 221 14:43:37 -232.407632 0.0000 BFGS: 222 14:43:37 -232.407632 0.0000 BFGS: 223 14:43:37 -232.407633 0.0000 BFGS: 224 14:43:37 -232.407632 0.0000 BFGS: 225 14:43:37 -232.407633 0.0000 BFGS: 226 14:43:37 -232.407633 0.0000 BFGS: 227 14:43:37 -232.407631 0.0000 BFGS: 228 14:43:37 -232.407634 0.0000 BFGS: 229 14:43:37 -232.407630 0.0000 BFGS: 230 14:43:37 -232.407633 0.0000 BFGS: 231 14:43:37 -232.407630 0.0000 BFGS: 232 14:43:37 -232.407633 0.0000 BFGS: 233 14:43:37 -232.407632 0.0000 BFGS: 234 14:43:37 -232.407632 0.0000 BFGS: 235 14:43:37 -232.407633 0.0000 BFGS: 236 14:43:37 -232.407633 0.0000 BFGS: 237 14:43:37 -232.407635 0.0000 BFGS: 238 14:43:37 -232.407631 0.0000 BFGS: 239 14:43:37 -232.407632 0.0000 BFGS: 240 14:43:37 -232.407632 0.0000 BFGS: 241 14:43:37 -232.407633 0.0000 BFGS: 242 14:43:37 -232.407632 0.0000 BFGS: 243 14:43:37 -232.407632 0.0000 BFGS: 244 14:43:37 -232.407632 0.0000 BFGS: 245 14:43:37 -232.407632 0.0000 BFGS: 246 14:43:37 -232.407632 0.0000 BFGS: 247 14:43:37 -232.407632 0.0000 BFGS: 248 14:43:37 -232.407633 0.0000 BFGS: 249 14:43:37 -232.407632 0.0000 BFGS: 250 14:43:37 -232.407633 0.0000 BFGS: 251 14:43:37 -232.407632 0.0000 BFGS: 252 14:43:37 -232.407633 0.0000 BFGS: 253 14:43:37 -232.407632 0.0000 BFGS: 254 14:43:37 -232.407632 0.0000 BFGS: 255 14:43:37 -232.407632 0.0000 BFGS: 256 14:43:37 -232.407633 0.0000 BFGS: 257 14:43:37 -232.407632 0.0000 BFGS: 258 14:43:37 -232.407633 0.0000 BFGS: 259 14:43:37 -232.407633 0.0000 BFGS: 260 14:43:37 -232.407632 0.0000 BFGS: 261 14:43:37 -232.407633 0.0000 BFGS: 262 14:43:37 -232.407632 0.0000 BFGS: 263 14:43:37 -232.407632 0.0000 BFGS: 264 14:43:37 -232.407632 0.0000 BFGS: 265 14:43:37 -232.407632 0.0000 BFGS: 266 14:43:37 -232.407633 0.0000 BFGS: 267 14:43:37 -232.407631 0.0000 BFGS: 268 14:43:37 -232.407633 0.0000 BFGS: 269 14:43:37 -232.407632 0.0000 BFGS: 270 14:43:37 -232.407632 0.0000 BFGS: 271 14:43:37 -232.407633 0.0000 BFGS: 272 14:43:37 -232.407634 0.0000 BFGS: 273 14:43:37 -232.407630 0.0000 BFGS: 274 14:43:37 -232.407632 0.0000 BFGS: 275 14:43:38 -232.407633 0.0000 BFGS: 276 14:43:38 -232.407632 0.0000 BFGS: 277 14:43:38 -232.407633 0.0000 BFGS: 278 14:43:38 -232.407633 0.0000 BFGS: 279 14:43:38 -232.407632 0.0000 BFGS: 280 14:43:38 -232.407632 0.0000 BFGS: 281 14:43:38 -232.407631 0.0000 BFGS: 282 14:43:38 -232.407632 0.0000 BFGS: 283 14:43:38 -232.407631 0.0000 BFGS: 284 14:43:38 -232.407633 0.0000 BFGS: 285 14:43:38 -232.407632 0.0000 BFGS: 286 14:43:38 -232.407633 0.0000 BFGS: 287 14:43:39 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0.0000 BFGS: 9669 14:55:01 -232.407631 0.0000 BFGS: 9670 14:55:01 -232.407633 0.0000 BFGS: 9671 14:55:01 -232.407630 0.0000 BFGS: 9672 14:55:01 -232.407632 0.0000 BFGS: 9673 14:55:01 -232.407633 0.0000 BFGS: 9674 14:55:01 -232.407629 0.0000 BFGS: 9675 14:55:01 -232.407632 0.0000 BFGS: 9676 14:55:01 -232.407631 0.0000 BFGS: 9677 14:55:01 -232.407631 0.0000 BFGS: 9678 14:55:01 -232.407631 0.0000 BFGS: 9679 14:55:01 -232.407631 0.0000 BFGS: 9680 14:55:01 -232.407632 0.0000 BFGS: 9681 14:55:01 -232.407630 0.0000 BFGS: 9682 14:55:01 -232.407631 0.0000 BFGS: 9683 14:55:01 -232.407631 0.0000 BFGS: 9684 14:55:01 -232.407631 0.0000 BFGS: 9685 14:55:01 -232.407632 0.0000 BFGS: 9686 14:55:01 -232.407631 0.0000 BFGS: 9687 14:55:01 -232.407631 0.0000 BFGS: 9688 14:55:01 -232.407631 0.0000 BFGS: 9689 14:55:01 -232.407631 0.0000 BFGS: 9690 14:55:01 -232.407632 0.0000 BFGS: 9691 14:55:01 -232.407630 0.0000 BFGS: 9692 14:55:01 -232.407633 0.0000 BFGS: 9693 14:55:01 -232.407631 0.0000 BFGS: 9694 14:55:01 -232.407631 0.0000 BFGS: 9695 14:55:01 -232.407633 0.0000 BFGS: 9696 14:55:01 -232.407631 0.0000 BFGS: 9697 14:55:01 -232.407631 0.0000 BFGS: 9698 14:55:01 -232.407633 0.0000 BFGS: 9699 14:55:01 -232.407630 0.0000 BFGS: 9700 14:55:01 -232.407631 0.0000 BFGS: 9701 14:55:01 -232.407631 0.0000 BFGS: 9702 14:55:01 -232.407632 0.0000 BFGS: 9703 14:55:01 -232.407631 0.0000 BFGS: 9704 14:55:02 -232.407631 0.0000 BFGS: 9705 14:55:02 -232.407631 0.0000 BFGS: 9706 14:55:02 -232.407631 0.0000 BFGS: 9707 14:55:02 -232.407632 0.0000 BFGS: 9708 14:55:02 -232.407630 0.0000 BFGS: 9709 14:55:02 -232.407632 0.0000 BFGS: 9710 14:55:02 -232.407631 0.0000 BFGS: 9711 14:55:02 -232.407631 0.0000 BFGS: 9712 14:55:02 -232.407632 0.0000 BFGS: 9713 14:55:02 -232.407631 0.0000 BFGS: 9714 14:55:02 -232.407631 0.0000 BFGS: 9715 14:55:02 -232.407631 0.0000 BFGS: 9716 14:55:02 -232.407631 0.0000 BFGS: 9717 14:55:02 -232.407630 0.0000 BFGS: 9718 14:55:02 -232.407632 0.0000 BFGS: 9719 14:55:02 -232.407631 0.0000 BFGS: 9720 14:55:02 -232.407630 0.0000 BFGS: 9721 14:55:02 -232.407633 0.0000 BFGS: 9722 14:55:02 -232.407632 0.0000 BFGS: 9723 14:55:02 -232.407629 0.0000 BFGS: 9724 14:55:02 -232.407632 0.0000 BFGS: 9725 14:55:02 -232.407632 0.0000 BFGS: 9726 14:55:02 -232.407630 0.0000 BFGS: 9727 14:55:02 -232.407632 0.0000 BFGS: 9728 14:55:02 -232.407632 0.0000 BFGS: 9729 14:55:02 -232.407630 0.0000 BFGS: 9730 14:55:02 -232.407632 0.0000 BFGS: 9731 14:55:02 -232.407632 0.0000 BFGS: 9732 14:55:02 -232.407630 0.0000 BFGS: 9733 14:55:02 -232.407632 0.0000 BFGS: 9734 14:55:02 -232.407631 0.0000 BFGS: 9735 14:55:02 -232.407631 0.0000 BFGS: 9736 14:55:02 -232.407632 0.0000 BFGS: 9737 14:55:02 -232.407631 0.0000 BFGS: 9738 14:55:02 -232.407630 0.0000 BFGS: 9739 14:55:02 -232.407631 0.0000 BFGS: 9740 14:55:02 -232.407631 0.0000 BFGS: 9741 14:55:02 -232.407631 0.0000 BFGS: 9742 14:55:02 -232.407632 0.0000 BFGS: 9743 14:55:02 -232.407631 0.0000 BFGS: 9744 14:55:02 -232.407631 0.0000 BFGS: 9745 14:55:02 -232.407632 0.0000 BFGS: 9746 14:55:02 -232.407631 0.0000 BFGS: 9747 14:55:02 -232.407631 0.0000 BFGS: 9748 14:55:02 -232.407632 0.0000 BFGS: 9749 14:55:02 -232.407631 0.0000 BFGS: 9750 14:55:02 -232.407631 0.0000 BFGS: 9751 14:55:02 -232.407632 0.0000 BFGS: 9752 14:55:02 -232.407631 0.0000 BFGS: 9753 14:55:02 -232.407630 0.0000 BFGS: 9754 14:55:02 -232.407633 0.0000 BFGS: 9755 14:55:02 -232.407632 0.0000 BFGS: 9756 14:55:02 -232.407630 0.0000 BFGS: 9757 14:55:02 -232.407632 0.0000 BFGS: 9758 14:55:02 -232.407632 0.0000 BFGS: 9759 14:55:02 -232.407632 0.0000 BFGS: 9760 14:55:02 -232.407630 0.0000 BFGS: 9761 14:55:02 -232.407632 0.0000 BFGS: 9762 14:55:02 -232.407631 0.0000 BFGS: 9763 14:55:02 -232.407630 0.0000 BFGS: 9764 14:55:02 -232.407632 0.0000 BFGS: 9765 14:55:02 -232.407631 0.0000 BFGS: 9766 14:55:02 -232.407630 0.0000 BFGS: 9767 14:55:02 -232.407632 0.0000 BFGS: 9768 14:55:02 -232.407631 0.0000 BFGS: 9769 14:55:02 -232.407632 0.0000 BFGS: 9770 14:55:02 -232.407631 0.0000 BFGS: 9771 14:55:02 -232.407632 0.0000 BFGS: 9772 14:55:02 -232.407632 0.0000 BFGS: 9773 14:55:02 -232.407630 0.0000 BFGS: 9774 14:55:02 -232.407631 0.0000 BFGS: 9775 14:55:02 -232.407633 0.0000 BFGS: 9776 14:55:02 -232.407630 0.0000 BFGS: 9777 14:55:02 -232.407632 0.0000 BFGS: 9778 14:55:02 -232.407631 0.0000 BFGS: 9779 14:55:02 -232.407631 0.0000 BFGS: 9780 14:55:02 -232.407631 0.0000 BFGS: 9781 14:55:02 -232.407632 0.0000 BFGS: 9782 14:55:02 -232.407632 0.0000 BFGS: 9783 14:55:02 -232.407631 0.0000 BFGS: 9784 14:55:02 -232.407631 0.0000 BFGS: 9785 14:55:02 -232.407632 0.0000 BFGS: 9786 14:55:02 -232.407630 0.0000 BFGS: 9787 14:55:02 -232.407632 0.0000 BFGS: 9788 14:55:02 -232.407630 0.0000 BFGS: 9789 14:55:02 -232.407632 0.0000 BFGS: 9790 14:55:02 -232.407633 0.0000 BFGS: 9791 14:55:02 -232.407631 0.0000 BFGS: 9792 14:55:02 -232.407631 0.0000 BFGS: 9793 14:55:02 -232.407632 0.0000 BFGS: 9794 14:55:02 -232.407631 0.0000 BFGS: 9795 14:55:02 -232.407631 0.0000 BFGS: 9796 14:55:02 -232.407631 0.0000 BFGS: 9797 14:55:02 -232.407632 0.0000 BFGS: 9798 14:55:02 -232.407631 0.0000 BFGS: 9799 14:55:02 -232.407630 0.0000 BFGS: 9800 14:55:02 -232.407633 0.0000 BFGS: 9801 14:55:02 -232.407631 0.0000 BFGS: 9802 14:55:02 -232.407630 0.0000 BFGS: 9803 14:55:02 -232.407632 0.0000 BFGS: 9804 14:55:02 -232.407631 0.0000 BFGS: 9805 14:55:02 -232.407631 0.0000 BFGS: 9806 14:55:02 -232.407632 0.0000 BFGS: 9807 14:55:02 -232.407631 0.0000 BFGS: 9808 14:55:02 -232.407632 0.0000 BFGS: 9809 14:55:02 -232.407631 0.0000 BFGS: 9810 14:55:02 -232.407632 0.0000 BFGS: 9811 14:55:02 -232.407632 0.0000 BFGS: 9812 14:55:02 -232.407632 0.0000 BFGS: 9813 14:55:02 -232.407632 0.0000 BFGS: 9814 14:55:02 -232.407629 0.0000 BFGS: 9815 14:55:02 -232.407632 0.0000 BFGS: 9816 14:55:02 -232.407630 0.0000 BFGS: 9817 14:55:02 -232.407632 0.0000 BFGS: 9818 14:55:02 -232.407632 0.0000 BFGS: 9819 14:55:02 -232.407631 0.0000 BFGS: 9820 14:55:02 -232.407631 0.0000 BFGS: 9821 14:55:02 -232.407631 0.0000 BFGS: 9822 14:55:02 -232.407632 0.0000 BFGS: 9823 14:55:02 -232.407630 0.0000 BFGS: 9824 14:55:02 -232.407632 0.0000 BFGS: 9825 14:55:02 -232.407631 0.0000 BFGS: 9826 14:55:02 -232.407631 0.0000 BFGS: 9827 14:55:02 -232.407632 0.0000 BFGS: 9828 14:55:02 -232.407631 0.0000 BFGS: 9829 14:55:02 -232.407631 0.0000 BFGS: 9830 14:55:02 -232.407632 0.0000 BFGS: 9831 14:55:02 -232.407631 0.0000 BFGS: 9832 14:55:02 -232.407630 0.0000 BFGS: 9833 14:55:02 -232.407632 0.0000 BFGS: 9834 14:55:02 -232.407631 0.0000 BFGS: 9835 14:55:02 -232.407631 0.0000 BFGS: 9836 14:55:02 -232.407631 0.0000 BFGS: 9837 14:55:02 -232.407630 0.0000 BFGS: 9838 14:55:02 -232.407632 0.0000 BFGS: 9839 14:55:02 -232.407632 0.0000 BFGS: 9840 14:55:02 -232.407632 0.0000 BFGS: 9841 14:55:02 -232.407631 0.0000 BFGS: 9842 14:55:02 -232.407631 0.0000 BFGS: 9843 14:55:02 -232.407631 0.0000 BFGS: 9844 14:55:02 -232.407632 0.0000 BFGS: 9845 14:55:02 -232.407632 0.0000 BFGS: 9846 14:55:02 -232.407630 0.0000 BFGS: 9847 14:55:02 -232.407631 0.0000 BFGS: 9848 14:55:02 -232.407632 0.0000 BFGS: 9849 14:55:02 -232.407630 0.0000 BFGS: 9850 14:55:02 -232.407632 0.0000 BFGS: 9851 14:55:02 -232.407630 0.0000 BFGS: 9852 14:55:02 -232.407631 0.0000 BFGS: 9853 14:55:02 -232.407632 0.0000 BFGS: 9854 14:55:02 -232.407631 0.0000 BFGS: 9855 14:55:02 -232.407631 0.0000 BFGS: 9856 14:55:02 -232.407632 0.0000 BFGS: 9857 14:55:02 -232.407631 0.0000 BFGS: 9858 14:55:02 -232.407630 0.0000 BFGS: 9859 14:55:03 -232.407631 0.0000 BFGS: 9860 14:55:03 -232.407632 0.0000 BFGS: 9861 14:55:03 -232.407630 0.0000 BFGS: 9862 14:55:03 -232.407632 0.0000 BFGS: 9863 14:55:03 -232.407632 0.0000 BFGS: 9864 14:55:03 -232.407631 0.0000 BFGS: 9865 14:55:03 -232.407632 0.0000 BFGS: 9866 14:55:03 -232.407630 0.0000 BFGS: 9867 14:55:03 -232.407631 0.0000 BFGS: 9868 14:55:03 -232.407632 0.0000 BFGS: 9869 14:55:03 -232.407631 0.0000 BFGS: 9870 14:55:03 -232.407631 0.0000 BFGS: 9871 14:55:03 -232.407632 0.0000 BFGS: 9872 14:55:03 -232.407630 0.0000 BFGS: 9873 14:55:03 -232.407631 0.0000 BFGS: 9874 14:55:03 -232.407631 0.0000 BFGS: 9875 14:55:03 -232.407632 0.0000 BFGS: 9876 14:55:03 -232.407632 0.0000 BFGS: 9877 14:55:03 -232.407631 0.0000 BFGS: 9878 14:55:03 -232.407632 0.0000 BFGS: 9879 14:55:03 -232.407631 0.0000 BFGS: 9880 14:55:03 -232.407630 0.0000 BFGS: 9881 14:55:03 -232.407633 0.0000 BFGS: 9882 14:55:03 -232.407631 0.0000 BFGS: 9883 14:55:03 -232.407630 0.0000 BFGS: 9884 14:55:03 -232.407632 0.0000 BFGS: 9885 14:55:03 -232.407632 0.0000 BFGS: 9886 14:55:03 -232.407630 0.0000 BFGS: 9887 14:55:03 -232.407631 0.0000 BFGS: 9888 14:55:03 -232.407632 0.0000 BFGS: 9889 14:55:03 -232.407630 0.0000 BFGS: 9890 14:55:03 -232.407631 0.0000 BFGS: 9891 14:55:03 -232.407632 0.0000 BFGS: 9892 14:55:03 -232.407631 0.0000 BFGS: 9893 14:55:03 -232.407631 0.0000 BFGS: 9894 14:55:03 -232.407631 0.0000 BFGS: 9895 14:55:03 -232.407632 0.0000 BFGS: 9896 14:55:03 -232.407632 0.0000 BFGS: 9897 14:55:03 -232.407630 0.0000 BFGS: 9898 14:55:03 -232.407631 0.0000 BFGS: 9899 14:55:03 -232.407632 0.0000 BFGS: 9900 14:55:03 -232.407631 0.0000 BFGS: 9901 14:55:03 -232.407632 0.0000 BFGS: 9902 14:55:03 -232.407630 0.0000 BFGS: 9903 14:55:04 -232.407632 0.0000 BFGS: 9904 14:55:04 -232.407632 0.0000 BFGS: 9905 14:55:04 -232.407631 0.0000 BFGS: 9906 14:55:04 -232.407630 0.0000 BFGS: 9907 14:55:04 -232.407632 0.0000 BFGS: 9908 14:55:04 -232.407632 0.0000 BFGS: 9909 14:55:04 -232.407631 0.0000 BFGS: 9910 14:55:04 -232.407631 0.0000 BFGS: 9911 14:55:04 -232.407631 0.0000 BFGS: 9912 14:55:04 -232.407631 0.0000 BFGS: 9913 14:55:04 -232.407632 0.0000 BFGS: 9914 14:55:04 -232.407632 0.0000 BFGS: 9915 14:55:04 -232.407630 0.0000 BFGS: 9916 14:55:04 -232.407633 0.0000 BFGS: 9917 14:55:04 -232.407630 0.0000 BFGS: 9918 14:55:04 -232.407631 0.0000 BFGS: 9919 14:55:04 -232.407631 0.0000 BFGS: 9920 14:55:04 -232.407631 0.0000 BFGS: 9921 14:55:04 -232.407632 0.0000 BFGS: 9922 14:55:04 -232.407630 0.0000 BFGS: 9923 14:55:05 -232.407632 0.0000 BFGS: 9924 14:55:05 -232.407632 0.0000 BFGS: 9925 14:55:05 -232.407631 0.0000 BFGS: 9926 14:55:05 -232.407631 0.0000 BFGS: 9927 14:55:05 -232.407632 0.0000 BFGS: 9928 14:55:05 -232.407631 0.0000 BFGS: 9929 14:55:05 -232.407631 0.0000 BFGS: 9930 14:55:05 -232.407631 0.0000 BFGS: 9931 14:55:05 -232.407632 0.0000 BFGS: 9932 14:55:05 -232.407631 0.0000 BFGS: 9933 14:55:05 -232.407631 0.0000 BFGS: 9934 14:55:05 -232.407632 0.0000 BFGS: 9935 14:55:05 -232.407631 0.0000 BFGS: 9936 14:55:05 -232.407632 0.0000 BFGS: 9937 14:55:05 -232.407631 0.0000 BFGS: 9938 14:55:05 -232.407631 0.0000 BFGS: 9939 14:55:05 -232.407632 0.0000 BFGS: 9940 14:55:05 -232.407630 0.0000 BFGS: 9941 14:55:05 -232.407631 0.0000 BFGS: 9942 14:55:05 -232.407632 0.0000 BFGS: 9943 14:55:05 -232.407631 0.0000 BFGS: 9944 14:55:05 -232.407631 0.0000 BFGS: 9945 14:55:05 -232.407632 0.0000 BFGS: 9946 14:55:05 -232.407630 0.0000 BFGS: 9947 14:55:05 -232.407632 0.0000 BFGS: 9948 14:55:05 -232.407631 0.0000 BFGS: 9949 14:55:05 -232.407631 0.0000 BFGS: 9950 14:55:05 -232.407631 0.0000 BFGS: 9951 14:55:05 -232.407632 0.0000 BFGS: 9952 14:55:05 -232.407631 0.0000 BFGS: 9953 14:55:05 -232.407631 0.0000 BFGS: 9954 14:55:05 -232.407633 0.0000 BFGS: 9955 14:55:05 -232.407630 0.0000 BFGS: 9956 14:55:05 -232.407631 0.0000 BFGS: 9957 14:55:05 -232.407632 0.0000 BFGS: 9958 14:55:05 -232.407632 0.0000 BFGS: 9959 14:55:05 -232.407629 0.0000 BFGS: 9960 14:55:05 -232.407632 0.0000 BFGS: 9961 14:55:05 -232.407632 0.0000 BFGS: 9962 14:55:05 -232.407630 0.0000 BFGS: 9963 14:55:05 -232.407632 0.0000 BFGS: 9964 14:55:05 -232.407631 0.0000 BFGS: 9965 14:55:05 -232.407631 0.0000 BFGS: 9966 14:55:05 -232.407632 0.0000 BFGS: 9967 14:55:05 -232.407630 0.0000 BFGS: 9968 14:55:05 -232.407632 0.0000 BFGS: 9969 14:55:05 -232.407630 0.0000 BFGS: 9970 14:55:05 -232.407632 0.0000 BFGS: 9971 14:55:05 -232.407632 0.0000 BFGS: 9972 14:55:05 -232.407629 0.0000 BFGS: 9973 14:55:05 -232.407632 0.0000 BFGS: 9974 14:55:05 -232.407632 0.0000 BFGS: 9975 14:55:05 -232.407630 0.0000 BFGS: 9976 14:55:05 -232.407632 0.0000 BFGS: 9977 14:55:05 -232.407632 0.0000 BFGS: 9978 14:55:05 -232.407630 0.0000 BFGS: 9979 14:55:05 -232.407632 0.0000 BFGS: 9980 14:55:05 -232.407632 0.0000 BFGS: 9981 14:55:05 -232.407630 0.0000 BFGS: 9982 14:55:05 -232.407632 0.0000 BFGS: 9983 14:55:05 -232.407632 0.0000 BFGS: 9984 14:55:05 -232.407630 0.0000 BFGS: 9985 14:55:05 -232.407631 0.0000 BFGS: 9986 14:55:05 -232.407632 0.0000 BFGS: 9987 14:55:05 -232.407631 0.0000 BFGS: 9988 14:55:05 -232.407631 0.0000 BFGS: 9989 14:55:05 -232.407631 0.0000 BFGS: 9990 14:55:05 -232.407631 0.0000 BFGS: 9991 14:55:05 -232.407632 0.0000 BFGS: 9992 14:55:05 -232.407631 0.0000 BFGS: 9993 14:55:05 -232.407632 0.0000 BFGS: 9994 14:55:05 -232.407631 0.0000 BFGS: 9995 14:55:05 -232.407630 0.0000 BFGS: 9996 14:55:05 -232.407633 0.0000 BFGS: 9997 14:55:05 -232.407630 0.0000 BFGS: 9998 14:55:05 -232.407632 0.0000 BFGS: 9999 14:55:05 -232.407632 0.0000 BFGS: 10000 14:55:05 -232.407630 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.0903413147710133e-06 eV/Angstrom Maximum stress component: 1.9346584222138888e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.75246998 0.72256157 0.31356627] [0.23077217 0.57448555 0.4272857 ] [0.21679322 0.99018396 0.68287842] [0.21386219 0.12797708 0.2094327 ] [0.7388425 0.00306789 0.92264129] [0.55883771 0.45927787 0.98802078] [0.12921979 0.63139446 0.05127004] [0.7666642 0.41603774 0.64053881] [0.90485615 0.81624373 0.08314321] [0.9989292 0.68269248 0.53159626] [0.35679855 0.49250593 0.20849988] [0.57215432 0.21885176 0.80719663]] cellpar = Cell([[4.590761820290056, -0.3164739597035401, -0.3614970265226593], [-1.494317676551862, 4.517607252997002, -0.03828104015483637], [-0.8140348466264606, -0.3469342893348455, 6.282761219076974]]) forces = [[-1.35476715e-07 3.86821174e-08 -8.06219501e-08] [ 5.06547216e-09 -2.32492215e-08 6.71716249e-08] [ 2.44919247e-08 -1.18839386e-08 -5.00887182e-09] [-4.74238497e-08 -2.05084519e-08 -1.94470716e-08] [ 2.85920168e-09 2.79489424e-08 4.60346435e-09] [ 6.63995156e-08 1.34989133e-08 -1.09218119e-07] [ 1.33391893e-07 -1.21833039e-08 2.49796851e-08] [-6.92514280e-08 4.63377334e-09 9.76655296e-08] [ 8.19427328e-08 2.53580350e-08 -4.59342085e-07] [ 2.93467296e-07 -8.58690806e-08 1.09034131e-06] [-2.06470757e-07 -1.07291496e-07 -3.49096580e-07] [-1.48995294e-07 1.50863693e-07 -2.62026950e-07]] stress = [-6.59130726e-09 -2.40427701e-09 -1.93465842e-08 1.06423208e-10 3.92875150e-10 7.47021284e-10] energy per atom = -19.367302485345178 =============================================== ==== 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 14:55:13 -161.299998 25.6796 BFGS: 1 14:55:13 -169.199999 22.3571 BFGS: 2 14:55:13 -176.297043 19.1172 BFGS: 3 14:55:13 -182.282313 16.0726 BFGS: 4 14:55:13 -187.204761 13.2902 BFGS: 5 14:55:13 -191.232348 10.7861 BFGS: 6 14:55:13 -194.525469 8.5532 BFGS: 7 14:55:13 -196.811978 6.9090 BFGS: 8 14:55:13 -198.465256 5.7159 BFGS: 9 14:55:13 -199.761147 4.8358 BFGS: 10 14:55:13 -200.851468 4.2586 BFGS: 11 14:55:13 -201.824336 4.4789 BFGS: 12 14:55:13 -202.731911 4.6993 BFGS: 13 14:55:13 -203.604760 4.9219 BFGS: 14 14:55:13 -204.462651 5.1488 BFGS: 15 14:55:13 -205.316743 5.3806 BFGS: 16 14:55:13 -206.170176 5.6155 BFGS: 17 14:55:13 -206.996646 5.8436 BFGS: 18 14:55:13 -207.750623 6.0322 BFGS: 19 14:55:13 -208.486595 6.1728 BFGS: 20 14:55:13 -209.181809 6.2695 BFGS: 21 14:55:13 -209.857617 6.3290 BFGS: 22 14:55:13 -210.529836 6.3601 BFGS: 23 14:55:13 -211.206956 6.3843 BFGS: 24 14:55:13 -211.894599 6.3825 BFGS: 25 14:55:13 -212.596607 6.3504 BFGS: 26 14:55:13 -213.312506 6.2806 BFGS: 27 14:55:13 -214.042125 6.1637 BFGS: 28 14:55:13 -214.781548 5.9900 BFGS: 29 14:55:13 -215.522496 5.7515 BFGS: 30 14:55:13 -216.257164 5.4456 BFGS: 31 14:55:13 -216.975666 5.1797 BFGS: 32 14:55:13 -217.673873 5.2117 BFGS: 33 14:55:13 -218.348208 5.1976 BFGS: 34 14:55:13 -218.996810 5.1340 BFGS: 35 14:55:13 -219.617414 5.0171 BFGS: 36 14:55:13 -220.204883 4.8419 BFGS: 37 14:55:13 -220.751232 4.6019 BFGS: 38 14:55:13 -221.257668 4.2941 BFGS: 39 14:55:13 -221.746228 4.0418 BFGS: 40 14:55:13 -222.224650 3.9764 BFGS: 41 14:55:13 -222.670077 3.5824 BFGS: 42 14:55:13 -223.060592 3.0325 BFGS: 43 14:55:13 -223.395110 2.4444 BFGS: 44 14:55:13 -223.691451 1.8714 BFGS: 45 14:55:13 -223.970268 1.3714 BFGS: 46 14:55:13 -224.190193 1.1232 BFGS: 47 14:55:13 -224.362733 1.1057 BFGS: 48 14:55:13 -224.488961 0.9851 BFGS: 49 14:55:13 -224.562657 0.6557 BFGS: 50 14:55:13 -224.595196 0.3880 BFGS: 51 14:55:13 -224.607868 0.3456 BFGS: 52 14:55:14 -224.620481 0.2697 BFGS: 53 14:55:14 -224.632946 0.4154 BFGS: 54 14:55:14 -224.645753 0.4024 BFGS: 55 14:55:14 -224.653248 0.2281 BFGS: 56 14:55:14 -224.657076 0.1627 BFGS: 57 14:55:14 -224.659639 0.1636 BFGS: 58 14:55:14 -224.661859 0.1534 BFGS: 59 14:55:14 -224.664801 0.1559 BFGS: 60 14:55:14 -224.669476 0.1339 BFGS: 61 14:55:14 -224.676948 0.1673 BFGS: 62 14:55:14 -224.686891 0.2012 BFGS: 63 14:55:14 -224.695135 0.1849 BFGS: 64 14:55:14 -224.702325 0.2107 BFGS: 65 14:55:14 -224.707765 0.1943 BFGS: 66 14:55:14 -224.716260 0.1371 BFGS: 67 14:55:14 -224.720133 0.1484 BFGS: 68 14:55:14 -224.725140 0.1570 BFGS: 69 14:55:14 -224.730394 0.1588 BFGS: 70 14:55:14 -224.735227 0.1501 BFGS: 71 14:55:14 -224.737900 0.1390 BFGS: 72 14:55:14 -224.740753 0.1588 BFGS: 73 14:55:14 -224.744521 0.1945 BFGS: 74 14:55:14 -224.750368 0.2822 BFGS: 75 14:55:15 -224.758385 0.2765 BFGS: 76 14:55:15 -224.766533 0.2996 BFGS: 77 14:55:15 -224.775092 0.3149 BFGS: 78 14:55:15 -224.784694 0.3423 BFGS: 79 14:55:15 -224.793603 0.3794 BFGS: 80 14:55:15 -224.802628 0.4103 BFGS: 81 14:55:15 -224.811920 0.4359 BFGS: 82 14:55:15 -224.822051 0.4581 BFGS: 83 14:55:15 -224.833139 0.4765 BFGS: 84 14:55:15 -224.843858 0.4938 BFGS: 85 14:55:15 -224.855394 0.5066 BFGS: 86 14:55:15 -224.867162 0.5206 BFGS: 87 14:55:15 -224.879778 0.5293 BFGS: 88 14:55:15 -224.891719 0.5401 BFGS: 89 14:55:15 -224.903710 0.5638 BFGS: 90 14:55:15 -224.916635 0.5961 BFGS: 91 14:55:15 -224.929719 0.6336 BFGS: 92 14:55:15 -224.942220 0.6678 BFGS: 93 14:55:15 -224.955885 0.7046 BFGS: 94 14:55:15 -224.969280 0.7389 BFGS: 95 14:55:15 -224.983419 0.7756 BFGS: 96 14:55:16 -224.997722 0.8093 BFGS: 97 14:55:16 -225.010748 0.8458 BFGS: 98 14:55:16 -225.026244 0.8786 BFGS: 99 14:55:16 -225.042685 0.9147 BFGS: 100 14:55:16 -225.058515 0.9461 BFGS: 101 14:55:16 -225.074566 0.9830 BFGS: 102 14:55:16 -225.090764 1.0124 BFGS: 103 14:55:16 -225.107656 1.0498 BFGS: 104 14:55:16 -225.124436 1.0778 BFGS: 105 14:55:16 -225.141996 1.1141 BFGS: 106 14:55:16 -225.159422 1.1423 BFGS: 107 14:55:16 -225.177927 1.1760 BFGS: 108 14:55:16 -225.195704 1.2041 BFGS: 109 14:55:16 -225.213993 1.2357 BFGS: 110 14:55:16 -225.232652 1.2638 BFGS: 111 14:55:16 -225.251550 1.2934 BFGS: 112 14:55:16 -225.272424 1.3205 BFGS: 113 14:55:16 -225.291631 1.3483 BFGS: 114 14:55:16 -225.310841 1.3750 BFGS: 115 14:55:16 -225.331220 1.4014 BFGS: 116 14:55:16 -225.352135 1.4267 BFGS: 117 14:55:16 -225.373683 1.4520 BFGS: 118 14:55:17 -225.394390 1.4759 BFGS: 119 14:55:17 -225.415224 1.5004 BFGS: 120 14:55:17 -225.437042 1.5228 BFGS: 121 14:55:17 -225.459252 1.5462 BFGS: 122 14:55:17 -225.481354 1.5673 BFGS: 123 14:55:17 -225.503866 1.5897 BFGS: 124 14:55:17 -225.527764 1.6092 BFGS: 125 14:55:17 -225.551547 1.6305 BFGS: 126 14:55:17 -225.575045 1.6476 BFGS: 127 14:55:17 -225.598787 1.6693 BFGS: 128 14:55:17 -225.623006 1.6831 BFGS: 129 14:55:17 -225.649121 1.7051 BFGS: 130 14:55:17 -225.673546 1.7167 BFGS: 131 14:55:17 -225.699952 1.7358 BFGS: 132 14:55:17 -225.725129 1.7471 BFGS: 133 14:55:17 -225.751869 1.7617 BFGS: 134 14:55:17 -225.779629 1.7716 BFGS: 135 14:55:17 -225.807947 1.7824 BFGS: 136 14:55:17 -225.835855 1.7903 BFGS: 137 14:55:17 -225.864540 1.7975 BFGS: 138 14:55:17 -225.892654 1.8022 BFGS: 139 14:55:17 -225.921467 1.8055 BFGS: 140 14:55:17 -225.950544 1.8062 BFGS: 141 14:55:17 -225.981156 1.8049 BFGS: 142 14:55:17 -226.012358 1.8010 BFGS: 143 14:55:18 -226.044048 1.7955 BFGS: 144 14:55:18 -226.077700 1.7871 BFGS: 145 14:55:18 -226.109706 1.7767 BFGS: 146 14:55:18 -226.143869 1.7638 BFGS: 147 14:55:18 -226.178753 1.7486 BFGS: 148 14:55:18 -226.213825 1.7305 BFGS: 149 14:55:18 -226.247701 1.7144 BFGS: 150 14:55:18 -226.283873 1.6971 BFGS: 151 14:55:18 -226.321138 1.6790 BFGS: 152 14:55:18 -226.361524 1.6607 BFGS: 153 14:55:18 -226.404727 1.6390 BFGS: 154 14:55:18 -226.452630 1.6199 BFGS: 155 14:55:18 -226.505345 1.5935 BFGS: 156 14:55:18 -226.565148 1.5760 BFGS: 157 14:55:18 -226.629182 1.5369 BFGS: 158 14:55:18 -226.704123 1.5432 BFGS: 159 14:55:18 -226.776211 1.6190 BFGS: 160 14:55:18 -226.865250 1.5927 BFGS: 161 14:55:18 -226.950969 1.5816 BFGS: 162 14:55:18 -227.034303 1.6263 BFGS: 163 14:55:18 -227.141101 1.6058 BFGS: 164 14:55:18 -227.279239 1.5983 BFGS: 165 14:55:18 -227.446048 1.5999 BFGS: 166 14:55:18 -227.636132 1.6186 BFGS: 167 14:55:18 -227.812818 1.6426 BFGS: 168 14:55:18 -227.965039 1.8833 BFGS: 169 14:55:18 -228.099771 2.0276 BFGS: 170 14:55:18 -228.228587 2.0900 BFGS: 171 14:55:18 -228.352063 2.1045 BFGS: 172 14:55:18 -228.476584 2.0758 BFGS: 173 14:55:18 -228.598475 2.0354 BFGS: 174 14:55:18 -228.720129 1.9669 BFGS: 175 14:55:18 -228.838529 1.9122 BFGS: 176 14:55:18 -228.958938 1.8287 BFGS: 177 14:55:18 -229.077346 1.7816 BFGS: 178 14:55:18 -229.196373 1.7228 BFGS: 179 14:55:18 -229.320774 1.8053 BFGS: 180 14:55:18 -229.440775 1.8297 BFGS: 181 14:55:18 -229.568789 1.9010 BFGS: 182 14:55:18 -229.694971 1.9284 BFGS: 183 14:55:18 -229.830383 1.9747 BFGS: 184 14:55:18 -229.963609 1.9916 BFGS: 185 14:55:18 -230.099969 2.0051 BFGS: 186 14:55:18 -230.232438 1.9903 BFGS: 187 14:55:18 -230.362016 1.9626 BFGS: 188 14:55:18 -230.485320 1.9106 BFGS: 189 14:55:18 -230.606114 1.8466 BFGS: 190 14:55:18 -230.723109 1.8124 BFGS: 191 14:55:18 -230.839361 1.9019 BFGS: 192 14:55:18 -230.957732 1.9702 BFGS: 193 14:55:18 -231.079743 2.0134 BFGS: 194 14:55:18 -231.208003 2.0251 BFGS: 195 14:55:18 -231.343993 1.9965 BFGS: 196 14:55:18 -231.487326 1.9161 BFGS: 197 14:55:18 -231.641066 1.7652 BFGS: 198 14:55:18 -231.796149 1.5185 BFGS: 199 14:55:18 -231.930916 1.1957 BFGS: 200 14:55:18 -232.037925 0.8895 BFGS: 201 14:55:18 -232.122494 0.9048 BFGS: 202 14:55:18 -232.198214 0.8599 BFGS: 203 14:55:18 -232.268427 0.8195 BFGS: 204 14:55:18 -232.336810 0.7356 BFGS: 205 14:55:18 -232.407195 0.7763 BFGS: 206 14:55:18 -232.460244 0.6644 BFGS: 207 14:55:18 -232.502892 0.6497 BFGS: 208 14:55:18 -232.532259 0.5404 BFGS: 209 14:55:18 -232.568944 0.4982 BFGS: 210 14:55:18 -232.596897 0.4663 BFGS: 211 14:55:18 -232.616602 0.3871 BFGS: 212 14:55:18 -232.634189 0.3650 BFGS: 213 14:55:18 -232.648365 0.3566 BFGS: 214 14:55:18 -232.660527 0.3189 BFGS: 215 14:55:18 -232.670942 0.3016 BFGS: 216 14:55:18 -232.681775 0.2583 BFGS: 217 14:55:18 -232.696185 0.3548 BFGS: 218 14:55:18 -232.709691 0.3468 BFGS: 219 14:55:18 -232.718886 0.2898 BFGS: 220 14:55:18 -232.725183 0.2667 BFGS: 221 14:55:18 -232.729825 0.1908 BFGS: 222 14:55:18 -232.735056 0.1975 BFGS: 223 14:55:18 -232.738552 0.1568 BFGS: 224 14:55:18 -232.741940 0.1432 BFGS: 225 14:55:18 -232.743811 0.1384 BFGS: 226 14:55:18 -232.745057 0.1347 BFGS: 227 14:55:18 -232.746268 0.1357 BFGS: 228 14:55:18 -232.747836 0.1701 BFGS: 229 14:55:18 -232.750107 0.2418 BFGS: 230 14:55:18 -232.751353 0.2796 BFGS: 231 14:55:18 -232.753668 0.2500 BFGS: 232 14:55:19 -232.755213 0.1701 BFGS: 233 14:55:19 -232.757135 0.1582 BFGS: 234 14:55:19 -232.759543 0.1584 BFGS: 235 14:55:19 -232.764001 0.1320 BFGS: 236 14:55:19 -232.766717 0.1199 BFGS: 237 14:55:19 -232.767972 0.0875 BFGS: 238 14:55:19 -232.768354 0.0987 BFGS: 239 14:55:19 -232.768635 0.1084 BFGS: 240 14:55:19 -232.769146 0.0998 BFGS: 241 14:55:19 -232.769629 0.0751 BFGS: 242 14:55:19 -232.770119 0.0733 BFGS: 243 14:55:19 -232.770607 0.0747 BFGS: 244 14:55:19 -232.770873 0.0748 BFGS: 245 14:55:19 -232.771451 0.0855 BFGS: 246 14:55:19 -232.771825 0.0879 BFGS: 247 14:55:19 -232.772382 0.0769 BFGS: 248 14:55:19 -232.773151 0.0729 BFGS: 249 14:55:19 -232.773728 0.0539 BFGS: 250 14:55:19 -232.773977 0.0433 BFGS: 251 14:55:19 -232.774172 0.0415 BFGS: 252 14:55:19 -232.774329 0.0348 BFGS: 253 14:55:19 -232.774443 0.0278 BFGS: 254 14:55:19 -232.774496 0.0175 BFGS: 255 14:55:19 -232.775877 0.0145 BFGS: 256 14:55:19 -232.775900 0.0143 BFGS: 257 14:55:19 -232.775925 0.0132 BFGS: 258 14:55:19 -232.775945 0.0122 BFGS: 259 14:55:19 -232.775993 0.0116 BFGS: 260 14:55:19 -232.775978 0.0114 BFGS: 261 14:55:19 -232.775989 0.0110 BFGS: 262 14:55:19 -232.775998 0.0152 BFGS: 263 14:55:19 -232.776014 0.0177 BFGS: 264 14:55:19 -232.776056 0.0152 BFGS: 265 14:55:19 -232.776088 0.0113 BFGS: 266 14:55:19 -232.775753 0.0115 BFGS: 267 14:55:19 -232.775756 0.0102 BFGS: 268 14:55:19 -232.775587 0.0096 BFGS: 269 14:55:19 -232.775601 0.0102 BFGS: 270 14:55:19 -232.775614 0.0084 BFGS: 271 14:55:19 -232.775626 0.0080 BFGS: 272 14:55:19 -232.775631 0.0078 BFGS: 273 14:55:19 -232.775638 0.0088 BFGS: 274 14:55:19 -232.775646 0.0101 BFGS: 275 14:55:19 -232.775665 0.0095 BFGS: 276 14:55:19 -232.775813 0.0081 BFGS: 277 14:55:19 -232.775972 0.0089 BFGS: 278 14:55:19 -232.775952 0.0084 BFGS: 279 14:55:19 -232.775960 0.0073 BFGS: 280 14:55:19 -232.775978 0.0055 BFGS: 281 14:55:19 -232.775985 0.0034 BFGS: 282 14:55:19 -232.775988 0.0020 BFGS: 283 14:55:19 -232.775990 0.0015 BFGS: 284 14:55:19 -232.775990 0.0015 BFGS: 285 14:55:19 -232.775991 0.0015 BFGS: 286 14:55:19 -232.775989 0.0009 BFGS: 287 14:55:19 -232.775989 0.0004 BFGS: 288 14:55:19 -232.775989 0.0003 BFGS: 289 14:55:19 -232.775985 0.0002 BFGS: 290 14:55:19 -232.775989 0.0002 BFGS: 291 14:55:19 -232.775990 0.0003 BFGS: 292 14:55:19 -232.775989 0.0003 BFGS: 293 14:55:19 -232.775993 0.0002 BFGS: 294 14:55:19 -232.775991 0.0003 BFGS: 295 14:55:19 -232.775991 0.0003 BFGS: 296 14:55:19 -232.775990 0.0002 BFGS: 297 14:55:19 -232.775990 0.0001 BFGS: 298 14:55:19 -232.775992 0.0001 BFGS: 299 14:55:19 -232.775992 0.0001 BFGS: 300 14:55:19 -232.775988 0.0001 BFGS: 301 14:55:19 -232.776010 0.0001 BFGS: 302 14:55:19 -232.775989 0.0009 BFGS: 303 14:55:19 -232.775990 0.0000 BFGS: 304 14:55:19 -232.775991 0.0000 BFGS: 305 14:55:19 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15:04:49 -232.775989 0.0000 BFGS: 9942 15:04:49 -232.775990 0.0000 BFGS: 9943 15:04:49 -232.775989 0.0000 BFGS: 9944 15:04:49 -232.775990 0.0000 BFGS: 9945 15:04:49 -232.775988 0.0000 BFGS: 9946 15:04:49 -232.775990 0.0000 BFGS: 9947 15:04:49 -232.775989 0.0000 BFGS: 9948 15:04:49 -232.776012 0.0001 BFGS: 9949 15:04:49 -232.775989 0.0000 BFGS: 9950 15:04:49 -232.775989 0.0000 BFGS: 9951 15:04:49 -232.775989 0.0000 BFGS: 9952 15:04:49 -232.775989 0.0000 BFGS: 9953 15:04:49 -232.775989 0.0000 BFGS: 9954 15:04:49 -232.775990 0.0000 BFGS: 9955 15:04:49 -232.775988 0.0000 BFGS: 9956 15:04:49 -232.775990 0.0000 BFGS: 9957 15:04:49 -232.775988 0.0000 BFGS: 9958 15:04:49 -232.775991 0.0000 BFGS: 9959 15:04:49 -232.775987 0.0000 BFGS: 9960 15:04:49 -232.775990 0.0000 BFGS: 9961 15:04:49 -232.775988 0.0000 BFGS: 9962 15:04:50 -232.775991 0.0000 BFGS: 9963 15:04:50 -232.776010 0.0001 BFGS: 9964 15:04:50 -232.775990 0.0000 BFGS: 9965 15:04:50 -232.775988 0.0000 BFGS: 9966 15:04:50 -232.775989 0.0000 BFGS: 9967 15:04:50 -232.775989 0.0000 BFGS: 9968 15:04:50 -232.775990 0.0000 BFGS: 9969 15:04:50 -232.775988 0.0000 BFGS: 9970 15:04:50 -232.775990 0.0000 BFGS: 9971 15:04:50 -232.775988 0.0000 BFGS: 9972 15:04:50 -232.775991 0.0000 BFGS: 9973 15:04:50 -232.775989 0.0000 BFGS: 9974 15:04:50 -232.775990 0.0000 BFGS: 9975 15:04:50 -232.776010 0.0001 BFGS: 9976 15:04:50 -232.775989 0.0000 BFGS: 9977 15:04:50 -232.775989 0.0000 BFGS: 9978 15:04:50 -232.775989 0.0000 BFGS: 9979 15:04:50 -232.775988 0.0000 BFGS: 9980 15:04:50 -232.775990 0.0000 BFGS: 9981 15:04:50 -232.775987 0.0000 BFGS: 9982 15:04:50 -232.775992 0.0000 BFGS: 9983 15:04:50 -232.776010 0.0001 BFGS: 9984 15:04:50 -232.775989 0.0000 BFGS: 9985 15:04:50 -232.775990 0.0000 BFGS: 9986 15:04:50 -232.776010 0.0001 BFGS: 9987 15:04:50 -232.775989 0.0000 BFGS: 9988 15:04:50 -232.775989 0.0000 BFGS: 9989 15:04:50 -232.775988 0.0000 BFGS: 9990 15:04:50 -232.775990 0.0000 BFGS: 9991 15:04:50 -232.775988 0.0000 BFGS: 9992 15:04:50 -232.776012 0.0001 BFGS: 9993 15:04:50 -232.775989 0.0000 BFGS: 9994 15:04:50 -232.775988 0.0000 BFGS: 9995 15:04:50 -232.775989 0.0000 BFGS: 9996 15:04:50 -232.775989 0.0000 BFGS: 9997 15:04:50 -232.775990 0.0000 BFGS: 9998 15:04:50 -232.775987 0.0000 BFGS: 9999 15:04:50 -232.775989 0.0000 BFGS: 10000 15:04:50 -232.775987 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.488139366782467e-06 eV/Angstrom Maximum stress component: 1.8667338764569416e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.77551078 0.1419355 0.98756588] [0.22448916 0.85806453 0.48941742] [0.90277377 0.75790255 0.16741893] [0.23395327 0.15196604 0.84757535] [0.09722628 0.2420974 0.30956436] [0.76604676 0.84803394 0.62940803] [0.41311951 0.62788668 0.95222397] [0.5868805 0.37211335 0.52475941] [0.15294806 0.10486009 0.5451266 ] [0.8470519 0.89513992 0.9318567 ] [0.12028099 0.6997121 0.45418359] [0.879719 0.30028791 0.02279975]] cellpar = Cell([[4.094204069017076, 2.4698567659227755, -0.6717707051359213], [2.6398467347773433, 7.118875851824515, -0.3546720174994368], [-0.4693537797333481, -0.345165338222712, 5.629987219276188]]) forces = [[-1.09074154e-06 -1.05284485e-07 2.91737243e-07] [ 1.13891344e-06 2.03031348e-07 -1.97530100e-07] [-1.73524500e-06 -5.26610078e-07 -2.40577347e-07] [ 1.59915706e-06 1.13661952e-06 2.86126101e-07] [ 1.78450365e-06 6.25358253e-07 -3.65947316e-08] [-1.73235370e-06 -1.20037836e-06 -2.61583259e-07] [-8.13530384e-08 -3.46839600e-07 -1.62177915e-07] [-2.20553640e-08 3.79524736e-07 2.84987393e-07] [-4.06013699e-06 -1.12352166e-06 -6.04584258e-07] [ 4.48813937e-06 1.34612048e-06 5.52529350e-07] [ 3.47899336e-06 1.39814819e-06 2.18111279e-07] [-3.76782124e-06 -1.78616837e-06 -1.30443762e-07]] stress = [-1.86673388e-07 -1.47088818e-07 -7.17489189e-08 -1.49825005e-07 -1.01452820e-07 6.87395361e-08] energy per atom = -19.397998934592042 =============================================== ==== 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 15:04:56 -198.186810 19.5203 BFGS: 1 15:04:56 -201.544433 16.6877 BFGS: 2 15:04:56 -205.224717 16.1978 BFGS: 3 15:04:56 -208.308368 15.5676 BFGS: 4 15:04:56 -211.073677 13.5448 BFGS: 5 15:04:56 -213.508919 11.1174 BFGS: 6 15:04:56 -215.388043 9.0664 BFGS: 7 15:04:56 -216.867023 7.4565 BFGS: 8 15:04:56 -218.065642 6.1988 BFGS: 9 15:04:56 -219.061770 5.2727 BFGS: 10 15:04:57 -219.907135 4.7312 BFGS: 11 15:04:57 -220.640194 4.3089 BFGS: 12 15:04:57 -221.291047 3.9966 BFGS: 13 15:04:57 -221.884034 3.7876 BFGS: 14 15:04:57 -222.438183 3.6744 BFGS: 15 15:04:57 -222.970357 3.6454 BFGS: 16 15:04:57 -223.494642 3.6795 BFGS: 17 15:04:57 -224.018931 3.7421 BFGS: 18 15:04:57 -224.535920 3.7865 BFGS: 19 15:04:57 -225.018505 3.7614 BFGS: 20 15:04:57 -225.468407 3.9188 BFGS: 21 15:04:57 -225.914842 3.9172 BFGS: 22 15:04:57 -226.344787 3.7040 BFGS: 23 15:04:57 -226.766279 3.3444 BFGS: 24 15:04:57 -227.159098 3.0667 BFGS: 25 15:04:57 -227.491764 2.7866 BFGS: 26 15:04:57 -227.804418 2.7502 BFGS: 27 15:04:58 -228.094009 2.4144 BFGS: 28 15:04:58 -228.298076 1.9241 BFGS: 29 15:04:58 -228.454253 1.6719 BFGS: 30 15:04:58 -228.587608 1.8143 BFGS: 31 15:04:58 -228.711694 1.7762 BFGS: 32 15:04:58 -228.830360 1.4854 BFGS: 33 15:04:58 -228.940585 1.3362 BFGS: 34 15:04:58 -229.039113 1.5363 BFGS: 35 15:04:58 -229.142755 1.5214 BFGS: 36 15:04:58 -229.243155 1.2618 BFGS: 37 15:04:58 -229.329224 0.8989 BFGS: 38 15:04:58 -229.398157 0.7123 BFGS: 39 15:04:58 -229.453408 0.7135 BFGS: 40 15:04:58 -229.500320 0.6965 BFGS: 41 15:04:58 -229.539163 0.6401 BFGS: 42 15:04:59 -229.576211 0.5513 BFGS: 43 15:04:59 -229.611509 0.4855 BFGS: 44 15:04:59 -229.647641 0.5579 BFGS: 45 15:04:59 -229.685703 0.6830 BFGS: 46 15:04:59 -229.725063 0.7626 BFGS: 47 15:04:59 -229.765195 0.7994 BFGS: 48 15:04:59 -229.807270 0.7998 BFGS: 49 15:04:59 -229.850406 0.7713 BFGS: 50 15:04:59 -229.895147 0.7718 BFGS: 51 15:04:59 -229.941602 0.8266 BFGS: 52 15:04:59 -229.988310 0.8625 BFGS: 53 15:04:59 -230.036774 0.8663 BFGS: 54 15:04:59 -230.087426 0.8004 BFGS: 55 15:04:59 -230.136868 0.6257 BFGS: 56 15:04:59 -230.173618 0.5210 BFGS: 57 15:04:59 -230.199299 0.4098 BFGS: 58 15:04:59 -230.215268 0.4010 BFGS: 59 15:04:59 -230.228057 0.4225 BFGS: 60 15:04:59 -230.242302 0.3432 BFGS: 61 15:05:00 -230.260026 0.3704 BFGS: 62 15:05:00 -230.276961 0.3941 BFGS: 63 15:05:00 -230.291393 0.4066 BFGS: 64 15:05:00 -230.306078 0.4184 BFGS: 65 15:05:00 -230.322192 0.4618 BFGS: 66 15:05:00 -230.337836 0.4812 BFGS: 67 15:05:00 -230.352917 0.4947 BFGS: 68 15:05:00 -230.366186 0.4588 BFGS: 69 15:05:00 -230.377867 0.4120 BFGS: 70 15:05:00 -230.390227 0.4179 BFGS: 71 15:05:00 -230.402713 0.4627 BFGS: 72 15:05:00 -230.413956 0.4981 BFGS: 73 15:05:00 -230.422954 0.3923 BFGS: 74 15:05:00 -230.432637 0.3108 BFGS: 75 15:05:00 -230.443088 0.2823 BFGS: 76 15:05:00 -230.453131 0.2379 BFGS: 77 15:05:00 -230.461569 0.2091 BFGS: 78 15:05:01 -230.469309 0.1529 BFGS: 79 15:05:01 -230.472534 0.1599 BFGS: 80 15:05:01 -230.476031 0.1646 BFGS: 81 15:05:01 -230.480208 0.1660 BFGS: 82 15:05:01 -230.486729 0.2370 BFGS: 83 15:05:01 -230.497444 0.3112 BFGS: 84 15:05:01 -230.506246 0.3204 BFGS: 85 15:05:01 -230.514720 0.2857 BFGS: 86 15:05:01 -230.521663 0.2454 BFGS: 87 15:05:01 -230.528072 0.2109 BFGS: 88 15:05:01 -230.532659 0.1937 BFGS: 89 15:05:01 -230.534867 0.2008 BFGS: 90 15:05:01 -230.537821 0.1905 BFGS: 91 15:05:01 -230.539759 0.1560 BFGS: 92 15:05:01 -230.541917 0.1471 BFGS: 93 15:05:01 -230.545012 0.1097 BFGS: 94 15:05:01 -230.547325 0.1048 BFGS: 95 15:05:01 -230.548325 0.0897 BFGS: 96 15:05:01 -230.548586 0.0774 BFGS: 97 15:05:01 -230.548968 0.0548 BFGS: 98 15:05:01 -230.549631 0.0507 BFGS: 99 15:05:01 -230.550055 0.0680 BFGS: 100 15:05:01 -230.551960 0.0740 BFGS: 101 15:05:01 -230.552439 0.0715 BFGS: 102 15:05:01 -230.553612 0.0995 BFGS: 103 15:05:01 -230.555087 0.1017 BFGS: 104 15:05:01 -230.555966 0.1140 BFGS: 105 15:05:01 -230.556644 0.1222 BFGS: 106 15:05:01 -230.557430 0.1056 BFGS: 107 15:05:01 -230.557358 0.0808 BFGS: 108 15:05:01 -230.558215 0.0653 BFGS: 109 15:05:01 -230.558480 0.0408 BFGS: 110 15:05:01 -230.558626 0.0429 BFGS: 111 15:05:01 -230.560182 0.0460 BFGS: 112 15:05:02 -230.560581 0.0670 BFGS: 113 15:05:02 -230.561831 0.1003 BFGS: 114 15:05:02 -230.563143 0.1221 BFGS: 115 15:05:02 -230.565109 0.1046 BFGS: 116 15:05:02 -230.567089 0.0909 BFGS: 117 15:05:02 -230.568048 0.0675 BFGS: 118 15:05:02 -230.568263 0.0399 BFGS: 119 15:05:02 -230.568414 0.0378 BFGS: 120 15:05:02 -230.568546 0.0293 BFGS: 121 15:05:02 -230.568575 0.0244 BFGS: 122 15:05:02 -230.568801 0.0283 BFGS: 123 15:05:02 -230.569053 0.0287 BFGS: 124 15:05:02 -230.569151 0.0313 BFGS: 125 15:05:02 -230.569422 0.0320 BFGS: 126 15:05:02 -230.569116 0.0347 BFGS: 127 15:05:02 -230.569581 0.0364 BFGS: 128 15:05:02 -230.569651 0.0322 BFGS: 129 15:05:03 -230.569884 0.0259 BFGS: 130 15:05:03 -230.569919 0.0198 BFGS: 131 15:05:03 -230.569948 0.0229 BFGS: 132 15:05:03 -230.569966 0.0205 BFGS: 133 15:05:03 -230.569978 0.0212 BFGS: 134 15:05:03 -230.570021 0.0217 BFGS: 135 15:05:03 -230.570088 0.0266 BFGS: 136 15:05:03 -230.570216 0.0386 BFGS: 137 15:05:03 -230.570332 0.0402 BFGS: 138 15:05:03 -230.570675 0.0274 BFGS: 139 15:05:03 -230.570700 0.0232 BFGS: 140 15:05:03 -230.570708 0.0228 BFGS: 141 15:05:04 -230.570709 0.0237 BFGS: 142 15:05:04 -230.570711 0.0248 BFGS: 143 15:05:04 -230.570711 0.0270 BFGS: 144 15:05:04 -230.570715 0.0290 BFGS: 145 15:05:04 -230.570718 0.0333 BFGS: 146 15:05:04 -230.571046 0.0391 BFGS: 147 15:05:04 -230.570924 0.0464 BFGS: 148 15:05:05 -230.571286 0.0492 BFGS: 149 15:05:05 -230.571784 0.0443 BFGS: 150 15:05:05 -230.571798 0.0336 BFGS: 151 15:05:05 -230.571842 0.0260 BFGS: 152 15:05:05 -230.571846 0.0238 BFGS: 153 15:05:05 -230.571819 0.0231 BFGS: 154 15:05:05 -230.571850 0.0230 BFGS: 155 15:05:05 -230.571851 0.0257 BFGS: 156 15:05:05 -230.571868 0.0325 BFGS: 157 15:05:06 -230.571905 0.0438 BFGS: 158 15:05:06 -230.571916 0.0639 BFGS: 159 15:05:06 -230.572564 0.1036 BFGS: 160 15:05:06 -230.573309 0.1357 BFGS: 161 15:05:06 -230.573557 0.1644 BFGS: 162 15:05:06 -230.574223 0.1914 BFGS: 163 15:05:06 -230.575170 0.2177 BFGS: 164 15:05:06 -230.575887 0.2434 BFGS: 165 15:05:07 -230.576471 0.2689 BFGS: 166 15:05:07 -230.576917 0.2941 BFGS: 167 15:05:07 -230.577736 0.3189 BFGS: 168 15:05:07 -230.578556 0.3431 BFGS: 169 15:05:07 -230.578926 0.3666 BFGS: 170 15:05:07 -230.579607 0.3893 BFGS: 171 15:05:07 -230.580228 0.4110 BFGS: 172 15:05:07 -230.580981 0.4317 BFGS: 173 15:05:07 -230.581849 0.4512 BFGS: 174 15:05:07 -230.582768 0.4696 BFGS: 175 15:05:07 -230.583868 0.4865 BFGS: 176 15:05:07 -230.584753 0.5020 BFGS: 177 15:05:07 -230.585980 0.5161 BFGS: 178 15:05:07 -230.587016 0.5285 BFGS: 179 15:05:07 -230.588453 0.5393 BFGS: 180 15:05:07 -230.589916 0.5485 BFGS: 181 15:05:07 -230.591209 0.5560 BFGS: 182 15:05:07 -230.592686 0.5617 BFGS: 183 15:05:07 -230.594464 0.5658 BFGS: 184 15:05:07 -230.596761 0.5678 BFGS: 185 15:05:07 -230.598526 0.5690 BFGS: 186 15:05:07 -230.600710 0.5673 BFGS: 187 15:05:07 -230.602273 0.5654 BFGS: 188 15:05:07 -230.604552 0.5603 BFGS: 189 15:05:07 -230.606712 0.5553 BFGS: 190 15:05:07 -230.608792 0.5475 BFGS: 191 15:05:07 -230.611062 0.5389 BFGS: 192 15:05:07 -230.613560 0.5282 BFGS: 193 15:05:07 -230.615600 0.5170 BFGS: 194 15:05:07 -230.618399 0.5037 BFGS: 195 15:05:07 -230.620762 0.4907 BFGS: 196 15:05:07 -230.623140 0.4760 BFGS: 197 15:05:07 -230.625312 0.4620 BFGS: 198 15:05:07 -230.627656 0.4459 BFGS: 199 15:05:07 -230.630147 0.4315 BFGS: 200 15:05:07 -230.632151 0.4153 BFGS: 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0.0000 BFGS: 9968 15:12:59 -230.685033 0.0000 BFGS: 9969 15:12:59 -230.685032 0.0000 BFGS: 9970 15:12:59 -230.685032 0.0001 BFGS: 9971 15:12:59 -230.685032 0.0000 BFGS: 9972 15:12:59 -230.685034 0.0000 BFGS: 9973 15:12:59 -230.685032 0.0000 BFGS: 9974 15:12:59 -230.685033 0.0000 BFGS: 9975 15:12:59 -230.685031 0.0001 BFGS: 9976 15:12:59 -230.685033 0.0000 BFGS: 9977 15:12:59 -230.685033 0.0000 BFGS: 9978 15:12:59 -230.685033 0.0000 BFGS: 9979 15:12:59 -230.685032 0.0000 BFGS: 9980 15:12:59 -230.685031 0.0001 BFGS: 9981 15:12:59 -230.685033 0.0000 BFGS: 9982 15:12:59 -230.685033 0.0000 BFGS: 9983 15:12:59 -230.685030 0.0001 BFGS: 9984 15:12:59 -230.685031 0.0001 BFGS: 9985 15:12:59 -230.685032 0.0000 BFGS: 9986 15:12:59 -230.685033 0.0000 BFGS: 9987 15:12:59 -230.685033 0.0000 BFGS: 9988 15:12:59 -230.685032 0.0000 BFGS: 9989 15:12:59 -230.685033 0.0000 BFGS: 9990 15:12:59 -230.685033 0.0000 BFGS: 9991 15:12:59 -230.685031 0.0000 BFGS: 9992 15:12:59 -230.685034 0.0000 BFGS: 9993 15:12:59 -230.685033 0.0000 BFGS: 9994 15:12:59 -230.685032 0.0000 BFGS: 9995 15:12:59 -230.685033 0.0000 BFGS: 9996 15:12:59 -230.685033 0.0000 BFGS: 9997 15:12:59 -230.685033 0.0000 BFGS: 9998 15:12:59 -230.685034 0.0000 BFGS: 9999 15:12:59 -230.685033 0.0000 BFGS: 10000 15:12:59 -230.685032 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.1522422218031324e-06 eV/Angstrom Maximum stress component: 2.398060188936026e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.44787478 0.31847083 0.44808639] [0.12469901 0.76357579 0.34086922] [0.94539244 0.31255414 0.55114102] [0.56608516 0.38846419 0.81599466] [0.61861657 0.88731712 0.67777526] [0.7358054 0.79323624 0.05238264] [0.05951705 0.36335619 0.16584303] [0.23730974 0.79130708 0.94846908] [0.02658205 0.72380259 0.11392163] [0.53031888 0.72902693 0.87835385] [0.15790129 0.40604097 0.39292279] [0.65515765 0.22262791 0.61424042]] cellpar = Cell([[5.093403463718864, 0.0630901972691364, -0.09837131346353294], [-0.015727845944954712, 4.363448814131203, 1.161483176629812], [0.164644063218642, -1.8095329864915526, 6.511818921549756]]) forces = [[ 4.22583112e-07 -1.39388645e-08 -2.16573363e-08] [-3.67292957e-07 -6.40066280e-08 -6.76800817e-08] [-5.05221346e-07 4.16030311e-08 9.98929178e-08] [ 6.51830639e-07 3.37344860e-10 -1.27161868e-08] [ 5.63798740e-07 3.90036793e-08 4.23796151e-08] [ 1.38998294e-07 -2.62704492e-08 -1.81174236e-07] [-3.85745291e-07 -4.39714262e-08 4.29162297e-08] [-1.85499213e-07 -2.68218801e-08 1.84144042e-07] [ 1.09256003e-06 -1.77878625e-10 -7.48729293e-08] [-1.15224222e-06 4.47157059e-08 1.60588979e-07] [ 5.87602446e-07 1.19960408e-07 -2.53409369e-08] [-8.61372239e-07 -7.04330313e-08 -1.46480073e-07]] stress = [ 1.55631368e-09 -2.39806019e-08 -1.72861610e-09 -2.95376403e-09 -1.63900716e-09 4.23756206e-09] energy per atom = -19.223752648871226 =============================================== 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. Successfully added property instance for parameter set 2