element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP12_1_8a_4a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['4.8148', '1.0090554', '1.2337792', '90.6769', '93.4213', '104.9604', '0.83444658', '0.74316558', '0.34789913', '0.31031066', '0.56129773', '0.4409883', '0.2622917', '0.99750129', '0.65820089', '0.99658833', '0.21559092', '0.17096706', '0.70388831', '0.8997527', '0.88210274', '0.49799755', '0.35970518', '0.017010708', '0.18151059', '0.74077863', '0.040367867', '0.83099114', '0.40874711', '0.68029927', '0.92167637', '0.88407129', '0.10373225', '0.054298238', '0.67769524', '0.55407388', '0.27578218', '0.47620465', '0.16974965', '0.57041835', '0.17076969', '0.80067824'] Parameter values for parameter set 1: ['5.8657', '1.2285831', '0.88604941', '90.2824', '90.3358', '89.1585', '0.41459729', '0.0082198577', '0.029490745', '0.58625089', '0.9918205', '0.50884854', '0.012148495', '0.77078629', '0.28170374', '0.98828716', '0.22919128', '0.78031836', '0.20125141', '0.28788392', '0.28417671', '0.79932241', '0.71162227', '0.78413436', '0.20658201', '0.70532472', '0.78417706', '0.79242869', '0.29549605', '0.27851723', '0.99595039', '0.34010478', '0.50398068', '0.0044277995', '0.65861506', '0.0050105426', '0.0019353736', '0.66366922', '0.56105863', '0.99681808', '0.33726605', '0.060483403'] Parameter values for parameter set 2: ['5.1347', '0.82078797', '1.4132666', '85.4688', '90.8162', '94.3029', '0.26152311', '0.036363248', '0.47375313', '0.31276043', '0.7767732', '0.35014332', '0.91432073', '0.44746606', '0.523864', '0.48075394', '0.4523015', '0.75993705', '0.72084256', '0.97188126', '0.73971897', '0.69888876', '0.71358261', '0.064416172', '0.076492034', '0.34730142', '0.1688373', '0.21668388', '0.85548518', '0.93675313', '0.9768157', '0.5784031', '0.99226111', '0.50670267', '0.76834979', '0.87917566', '0.15030203', '0.39754504', '0.38406876', '0.78917417', '0.35432758', '0.72707139'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_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 15:59:28 -16.522155 1.634802 BFGS: 1 15:59:28 -16.661345 1.334412 BFGS: 2 15:59:28 -16.843956 0.750759 BFGS: 3 15:59:28 -16.904478 0.487674 BFGS: 4 15:59:28 -16.920830 0.383142 BFGS: 5 15:59:28 -16.962607 0.294417 BFGS: 6 15:59:28 -16.973361 0.302003 BFGS: 7 15:59:28 -16.987525 0.318631 BFGS: 8 15:59:28 -17.007888 0.354435 BFGS: 9 15:59:28 -17.028363 0.346935 BFGS: 10 15:59:28 -17.041982 0.264500 BFGS: 11 15:59:28 -17.048601 0.187996 BFGS: 12 15:59:28 -17.054925 0.197159 BFGS: 13 15:59:28 -17.062830 0.190275 BFGS: 14 15:59:28 -17.068876 0.181603 BFGS: 15 15:59:28 -17.073379 0.167608 BFGS: 16 15:59:28 -17.078316 0.177563 BFGS: 17 15:59:29 -17.084150 0.174724 BFGS: 18 15:59:29 -17.089801 0.163103 BFGS: 19 15:59:29 -17.094399 0.171616 BFGS: 20 15:59:29 -17.098299 0.166015 BFGS: 21 15:59:29 -17.102479 0.163686 BFGS: 22 15:59:29 -17.107295 0.149317 BFGS: 23 15:59:29 -17.111294 0.140431 BFGS: 24 15:59:29 -17.114086 0.120299 BFGS: 25 15:59:29 -17.116803 0.141170 BFGS: 26 15:59:29 -17.120430 0.154505 BFGS: 27 15:59:29 -17.125029 0.222769 BFGS: 28 15:59:29 -17.130135 0.281421 BFGS: 29 15:59:29 -17.136575 0.338065 BFGS: 30 15:59:29 -17.147125 0.421292 BFGS: 31 15:59:29 -17.161936 0.495494 BFGS: 32 15:59:30 -17.180563 0.501727 BFGS: 33 15:59:30 -17.204404 0.534574 BFGS: 34 15:59:30 -17.225139 0.468755 BFGS: 35 15:59:30 -17.243907 0.429410 BFGS: 36 15:59:30 -17.260313 0.375389 BFGS: 37 15:59:30 -17.279360 0.331882 BFGS: 38 15:59:30 -17.296092 0.268485 BFGS: 39 15:59:30 -17.312047 0.264034 BFGS: 40 15:59:30 -17.323095 0.279027 BFGS: 41 15:59:30 -17.334407 0.315767 BFGS: 42 15:59:30 -17.347574 0.318210 BFGS: 43 15:59:31 -17.364053 0.251306 BFGS: 44 15:59:31 -17.373585 0.277322 BFGS: 45 15:59:31 -17.383143 0.226312 BFGS: 46 15:59:31 -17.391083 0.238096 BFGS: 47 15:59:31 -17.402455 0.281660 BFGS: 48 15:59:31 -17.411666 0.242724 BFGS: 49 15:59:31 -17.423805 0.300840 BFGS: 50 15:59:31 -17.435046 0.311163 BFGS: 51 15:59:32 -17.448628 0.322275 BFGS: 52 15:59:32 -17.459187 0.278566 BFGS: 53 15:59:32 -17.469342 0.231951 BFGS: 54 15:59:32 -17.477122 0.178515 BFGS: 55 15:59:32 -17.483767 0.169333 BFGS: 56 15:59:33 -17.487572 0.159149 BFGS: 57 15:59:33 -17.492098 0.147921 BFGS: 58 15:59:33 -17.495433 0.123408 BFGS: 59 15:59:33 -17.498959 0.182023 BFGS: 60 15:59:33 -17.502556 0.203631 BFGS: 61 15:59:33 -17.507354 0.152857 BFGS: 62 15:59:33 -17.512772 0.185452 BFGS: 63 15:59:33 -17.518737 0.181517 BFGS: 64 15:59:34 -17.524842 0.202787 BFGS: 65 15:59:34 -17.531618 0.244864 BFGS: 66 15:59:34 -17.538852 0.267191 BFGS: 67 15:59:34 -17.546642 0.252609 BFGS: 68 15:59:34 -17.554316 0.200233 BFGS: 69 15:59:34 -17.560075 0.203709 BFGS: 70 15:59:34 -17.565313 0.205498 BFGS: 71 15:59:35 -17.570189 0.189777 BFGS: 72 15:59:35 -17.574137 0.184438 BFGS: 73 15:59:35 -17.578318 0.163509 BFGS: 74 15:59:35 -17.582408 0.164084 BFGS: 75 15:59:35 -17.585697 0.124041 BFGS: 76 15:59:35 -17.588276 0.126904 BFGS: 77 15:59:35 -17.590382 0.093418 BFGS: 78 15:59:36 -17.592355 0.104647 BFGS: 79 15:59:36 -17.594739 0.137252 BFGS: 80 15:59:36 -17.597519 0.168732 BFGS: 81 15:59:36 -17.600498 0.159206 BFGS: 82 15:59:36 -17.603207 0.137962 BFGS: 83 15:59:36 -17.605661 0.134565 BFGS: 84 15:59:36 -17.607879 0.128830 BFGS: 85 15:59:36 -17.609993 0.120446 BFGS: 86 15:59:37 -17.612095 0.108744 BFGS: 87 15:59:37 -17.614211 0.112821 BFGS: 88 15:59:37 -17.616399 0.122892 BFGS: 89 15:59:37 -17.618474 0.132032 BFGS: 90 15:59:37 -17.620558 0.140794 BFGS: 91 15:59:37 -17.622656 0.149329 BFGS: 92 15:59:38 -17.624775 0.157949 BFGS: 93 15:59:38 -17.627117 0.166169 BFGS: 94 15:59:38 -17.629821 0.173636 BFGS: 95 15:59:38 -17.633082 0.180765 BFGS: 96 15:59:38 -17.636775 0.186110 BFGS: 97 15:59:38 -17.640922 0.191151 BFGS: 98 15:59:39 -17.645515 0.194253 BFGS: 99 15:59:39 -17.650569 0.197505 BFGS: 100 15:59:39 -17.656093 0.198086 BFGS: 101 15:59:39 -17.662051 0.196692 BFGS: 102 15:59:39 -17.668403 0.194991 BFGS: 103 15:59:39 -17.675113 0.197014 BFGS: 104 15:59:39 -17.682127 0.198506 BFGS: 105 15:59:39 -17.689368 0.199821 BFGS: 106 15:59:40 -17.696821 0.199851 BFGS: 107 15:59:40 -17.704403 0.200041 BFGS: 108 15:59:40 -17.712098 0.197818 BFGS: 109 15:59:40 -17.718783 0.201930 BFGS: 110 15:59:40 -17.726788 0.187808 BFGS: 111 15:59:40 -17.734532 0.187930 BFGS: 112 15:59:40 -17.742092 0.187548 BFGS: 113 15:59:41 -17.749396 0.186961 BFGS: 114 15:59:41 -17.756436 0.185220 BFGS: 115 15:59:41 -17.763084 0.182745 BFGS: 116 15:59:41 -17.769410 0.178734 BFGS: 117 15:59:41 -17.775292 0.174442 BFGS: 118 15:59:41 -17.780873 0.168430 BFGS: 119 15:59:41 -17.786021 0.162586 BFGS: 120 15:59:42 -17.790882 0.155386 BFGS: 121 15:59:42 -17.795393 0.148931 BFGS: 122 15:59:42 -17.799578 0.141012 BFGS: 123 15:59:42 -17.803402 0.134742 BFGS: 124 15:59:42 -17.806903 0.133887 BFGS: 125 15:59:42 -17.810102 0.132799 BFGS: 126 15:59:42 -17.813035 0.132114 BFGS: 127 15:59:43 -17.815740 0.138084 BFGS: 128 15:59:43 -17.818226 0.139838 BFGS: 129 15:59:43 -17.820566 0.145220 BFGS: 130 15:59:43 -17.822798 0.142389 BFGS: 131 15:59:43 -17.824993 0.146304 BFGS: 132 15:59:43 -17.827215 0.139968 BFGS: 133 15:59:43 -17.829588 0.138880 BFGS: 134 15:59:44 -17.832196 0.129465 BFGS: 135 15:59:44 -17.835149 0.123108 BFGS: 136 15:59:44 -17.838546 0.108733 BFGS: 137 15:59:44 -17.842456 0.098649 BFGS: 138 15:59:44 -17.846938 0.117007 BFGS: 139 15:59:44 -17.851898 0.142302 BFGS: 140 15:59:44 -17.857239 0.167231 BFGS: 141 15:59:45 -17.861947 0.175691 BFGS: 142 15:59:45 -17.866698 0.158951 BFGS: 143 15:59:45 -17.872287 0.172546 BFGS: 144 15:59:45 -17.878735 0.175372 BFGS: 145 15:59:45 -17.883009 0.152081 BFGS: 146 15:59:45 -17.885765 0.134665 BFGS: 147 15:59:45 -17.888132 0.118281 BFGS: 148 15:59:46 -17.890320 0.110830 BFGS: 149 15:59:46 -17.892396 0.109437 BFGS: 150 15:59:46 -17.894397 0.107821 BFGS: 151 15:59:46 -17.896326 0.104495 BFGS: 152 15:59:46 -17.898225 0.100466 BFGS: 153 15:59:46 -17.900084 0.096457 BFGS: 154 15:59:47 -17.901906 0.093306 BFGS: 155 15:59:47 -17.903757 0.089744 BFGS: 156 15:59:47 -17.905652 0.087254 BFGS: 157 15:59:47 -17.907631 0.086921 BFGS: 158 15:59:47 -17.909756 0.090686 BFGS: 159 15:59:47 -17.912133 0.100644 BFGS: 160 15:59:48 -17.914987 0.120074 BFGS: 161 15:59:48 -17.918013 0.140807 BFGS: 162 15:59:48 -17.920899 0.139692 BFGS: 163 15:59:48 -17.923070 0.119273 BFGS: 164 15:59:48 -17.924895 0.087517 BFGS: 165 15:59:48 -17.926512 0.070048 BFGS: 166 15:59:49 -17.927804 0.063691 BFGS: 167 15:59:49 -17.928713 0.060889 BFGS: 168 15:59:49 -17.929980 0.083490 BFGS: 169 15:59:49 -17.930787 0.087104 BFGS: 170 15:59:49 -17.931489 0.079014 BFGS: 171 15:59:49 -17.932248 0.065862 BFGS: 172 15:59:49 -17.933233 0.072260 BFGS: 173 15:59:50 -17.934490 0.081057 BFGS: 174 15:59:50 -17.936135 0.089353 BFGS: 175 15:59:50 -17.937681 0.103909 BFGS: 176 15:59:50 -17.939115 0.088096 BFGS: 177 15:59:50 -17.940440 0.070081 BFGS: 178 15:59:50 -17.941704 0.093263 BFGS: 179 15:59:51 -17.942509 0.083937 BFGS: 180 15:59:51 -17.943153 0.073335 BFGS: 181 15:59:51 -17.943686 0.051590 BFGS: 182 15:59:51 -17.944092 0.043071 BFGS: 183 15:59:51 -17.944342 0.037687 BFGS: 184 15:59:51 -17.944492 0.033304 BFGS: 185 15:59:51 -17.944705 0.027670 BFGS: 186 15:59:52 -17.944831 0.025904 BFGS: 187 15:59:52 -17.944968 0.024089 BFGS: 188 15:59:52 -17.945140 0.023204 BFGS: 189 15:59:52 -17.945352 0.022838 BFGS: 190 15:59:52 -17.945521 0.025436 BFGS: 191 15:59:52 -17.945642 0.025051 BFGS: 192 15:59:52 -17.945773 0.025504 BFGS: 193 15:59:52 -17.945988 0.035052 BFGS: 194 15:59:52 -17.946355 0.047086 BFGS: 195 15:59:53 -17.946935 0.066719 BFGS: 196 15:59:53 -17.947851 0.077455 BFGS: 197 15:59:53 -17.949008 0.077776 BFGS: 198 15:59:53 -17.950144 0.072149 BFGS: 199 15:59:53 -17.951078 0.060563 BFGS: 200 15:59:53 -17.951729 0.045331 BFGS: 201 15:59:54 -17.952206 0.044309 BFGS: 202 15:59:54 -17.952601 0.050437 BFGS: 203 15:59:54 -17.952993 0.054824 BFGS: 204 15:59:54 -17.953532 0.056444 BFGS: 205 15:59:54 -17.954269 0.056394 BFGS: 206 15:59:54 -17.955085 0.069865 BFGS: 207 15:59:55 -17.956196 0.080687 BFGS: 208 15:59:55 -17.957279 0.074482 BFGS: 209 15:59:55 -17.958463 0.077174 BFGS: 210 15:59:55 -17.959776 0.062563 BFGS: 211 15:59:55 -17.961606 0.061290 BFGS: 212 15:59:55 -17.962987 0.063520 BFGS: 213 15:59:55 -17.963912 0.062039 BFGS: 214 15:59:56 -17.964572 0.056193 BFGS: 215 15:59:56 -17.965201 0.054245 BFGS: 216 15:59:56 -17.965911 0.059351 BFGS: 217 15:59:56 -17.966697 0.053944 BFGS: 218 15:59:56 -17.967592 0.079797 BFGS: 219 15:59:56 -17.968286 0.073239 BFGS: 220 15:59:57 -17.969070 0.061496 BFGS: 221 15:59:57 -17.969745 0.059152 BFGS: 222 15:59:57 -17.970346 0.054307 BFGS: 223 15:59:57 -17.971068 0.065924 BFGS: 224 15:59:57 -17.972089 0.058523 BFGS: 225 15:59:57 -17.972630 0.055283 BFGS: 226 15:59:57 -17.973019 0.037122 BFGS: 227 15:59:58 -17.973261 0.027936 BFGS: 228 15:59:58 -17.973439 0.030835 BFGS: 229 15:59:58 -17.973588 0.028417 BFGS: 230 15:59:58 -17.973764 0.028320 BFGS: 231 15:59:58 -17.973976 0.027852 BFGS: 232 15:59:58 -17.974221 0.034544 BFGS: 233 15:59:59 -17.974488 0.049792 BFGS: 234 15:59:59 -17.974805 0.060630 BFGS: 235 15:59:59 -17.975269 0.067820 BFGS: 236 15:59:59 -17.976047 0.076026 BFGS: 237 15:59:59 -17.977058 0.082999 BFGS: 238 15:59:59 -17.978204 0.073781 BFGS: 239 15:59:59 -17.978829 0.036140 BFGS: 240 16:00:00 -17.978967 0.017693 BFGS: 241 16:00:00 -17.978995 0.011795 BFGS: 242 16:00:00 -17.979005 0.012038 BFGS: 243 16:00:00 -17.979025 0.012059 BFGS: 244 16:00:00 -17.979063 0.017320 BFGS: 245 16:00:00 -17.979128 0.027713 BFGS: 246 16:00:00 -17.979233 0.034766 BFGS: 247 16:00:01 -17.979376 0.033927 BFGS: 248 16:00:01 -17.979532 0.031074 BFGS: 249 16:00:01 -17.979658 0.022144 BFGS: 250 16:00:01 -17.979735 0.018889 BFGS: 251 16:00:01 -17.979773 0.011098 BFGS: 252 16:00:02 -17.979790 0.006096 BFGS: 253 16:00:02 -17.979797 0.004129 BFGS: 254 16:00:02 -17.979801 0.003103 BFGS: 255 16:00:02 -17.979803 0.002301 BFGS: 256 16:00:02 -17.979804 0.001625 BFGS: 257 16:00:02 -17.979804 0.000789 BFGS: 258 16:00:02 -17.979804 0.000283 BFGS: 259 16:00:03 -17.979804 0.000103 BFGS: 260 16:00:03 -17.979804 0.000024 BFGS: 261 16:00:03 -17.979804 0.000010 BFGS: 262 16:00:03 -17.979804 0.000004 BFGS: 263 16:00:03 -17.979804 0.000002 BFGS: 264 16:00:03 -17.979804 0.000001 BFGS: 265 16:00:03 -17.979804 0.000000 BFGS: 266 16:00:03 -17.979804 0.000000 BFGS: 267 16:00:04 -17.979804 0.000000 BFGS: 268 16:00:04 -17.979804 0.000000 BFGS: 269 16:00:04 -17.979804 0.000000 BFGS: 270 16:00:04 -17.979804 0.000000 Minimization converged after 270 steps. Maximum force component: 4.05730818246258e-09 eV/Angstrom Maximum stress component: 3.320478484309368e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.07768898 0.98430244 0.35077697] [0.26557282 0.53196247 0.35447844] [0.35438411 0.90826839 0.72883713] [0.06620093 0.16368532 0.03049103] [0.72857507 0.98807597 0.02306682] [0.40647038 0.33020403 0.04002418] [0.06308642 0.65762364 0.00850322] [0.56444556 0.27694346 0.74670573] [0.97715523 0.95662984 0.09685718] [0.21816329 0.799439 0.49781836] [0.20305663 0.41012416 0.10319439] [0.51540058 0.12802129 0.88531653]] cellpar = Cell([[6.666311895805939, 1.5957421750911196, -0.7264117563784557], [-0.328145321138983, 5.220887884655607, -0.4914902352675305], [-1.7152079118333197, -1.4631019480872376, 6.667776844087164]]) forces = [[-1.33248091e-09 1.74073383e-09 -9.19875286e-10] [ 7.04172684e-10 -9.77209037e-10 1.07691654e-09] [ 1.47739660e-09 1.96406489e-09 -7.29572921e-10] [ 1.29347073e-09 2.24124147e-09 8.89860122e-10] [-3.14730698e-09 -1.58668324e-09 -5.61832292e-10] [ 5.14022402e-10 -4.38711445e-10 -5.60253371e-10] [-1.85217312e-09 1.98809082e-09 9.41601985e-10] [-8.68032850e-10 -1.89904663e-09 -2.17745896e-09] [ 1.28509921e-09 -2.59535133e-09 -2.65115354e-09] [-8.60422493e-11 -1.34723186e-09 4.68064062e-10] [-8.41674820e-10 -1.64095145e-09 1.66396028e-10] [ 2.85354950e-09 2.55105341e-09 4.05730818e-09]] stress = [-1.71157386e-11 -2.74563344e-11 -3.32047848e-11 1.67952293e-12 6.92503435e-12 5.66107019e-12] energy per atom = -1.4983170276163753 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.41459729 0.00821986 0.02949074] [0.58625089 0.9918205 0.50884854] [0.0121485 0.77078629 0.28170374] [0.98828716 0.22919128 0.78031836] [0.20125141 0.28788392 0.28417671] [0.79932241 0.71162227 0.78413436] [0.20658201 0.70532472 0.78417706] [0.79242869 0.29549605 0.27851723] [0.99595039 0.34010478 0.50398068] [0.0044278 0.65861506 0.00501054] [0.00193537 0.66366922 0.56105863] [0.99681808 0.33726605 0.0604834 ]] spacegroup = 1 cell = [[5.8657, 0, 0], [0.10583766879423, 7.2057227699839, 0], [-0.030460242683106, -0.025171762455893, 5.1971497809848]] ========================================= Step Time Energy fmax BFGS: 0 16:00:29 -3.142764 6.069567 BFGS: 1 16:00:29 -4.539749 5.076637 BFGS: 2 16:00:29 -5.736200 3.887813 BFGS: 3 16:00:29 -6.646590 2.389848 BFGS: 4 16:00:29 -7.220819 2.196006 BFGS: 5 16:00:29 -7.506322 2.286947 BFGS: 6 16:00:30 -7.731650 2.232026 BFGS: 7 16:00:30 -7.932425 2.113289 BFGS: 8 16:00:30 -8.106685 1.974613 BFGS: 9 16:00:30 -8.255453 1.837367 BFGS: 10 16:00:30 -8.383524 1.710324 BFGS: 11 16:00:30 -8.496521 1.596104 BFGS: 12 16:00:30 -8.599405 1.494594 BFGS: 13 16:00:30 -8.696203 1.404657 BFGS: 14 16:00:31 -8.790189 1.324835 BFGS: 15 16:00:31 -8.884059 1.253680 BFGS: 16 16:00:31 -8.979777 1.308834 BFGS: 17 16:00:31 -9.076796 1.470281 BFGS: 18 16:00:31 -9.177503 1.643275 BFGS: 19 16:00:31 -9.284066 1.827972 BFGS: 20 16:00:31 -9.398728 2.025306 BFGS: 21 16:00:31 -9.524196 2.236047 BFGS: 22 16:00:32 -9.663942 2.459320 BFGS: 23 16:00:32 -9.822375 2.689359 BFGS: 24 16:00:32 -10.004944 2.909873 BFGS: 25 16:00:32 -10.217739 3.082593 BFGS: 26 16:00:32 -10.465522 3.133776 BFGS: 27 16:00:32 -10.749959 3.012727 BFGS: 28 16:00:32 -11.026960 2.865565 BFGS: 29 16:00:32 -11.256926 2.237174 BFGS: 30 16:00:32 -11.418269 1.408039 BFGS: 31 16:00:33 -11.552381 1.324945 BFGS: 32 16:00:33 -11.689016 1.357314 BFGS: 33 16:00:33 -11.823051 1.443718 BFGS: 34 16:00:33 -11.952934 1.522262 BFGS: 35 16:00:33 -12.078255 1.591475 BFGS: 36 16:00:33 -12.199048 1.648186 BFGS: 37 16:00:33 -12.315504 1.688077 BFGS: 38 16:00:33 -12.428316 1.703624 BFGS: 39 16:00:33 -12.537492 1.687089 BFGS: 40 16:00:34 -12.642293 1.631570 BFGS: 41 16:00:34 -12.741382 1.583740 BFGS: 42 16:00:34 -12.833384 1.578318 BFGS: 43 16:00:34 -12.917624 1.556638 BFGS: 44 16:00:34 -12.994668 1.522975 BFGS: 45 16:00:34 -13.066270 1.496682 BFGS: 46 16:00:34 -13.134787 1.532532 BFGS: 47 16:00:34 -13.202497 1.535830 BFGS: 48 16:00:35 -13.271164 1.503114 BFGS: 49 16:00:35 -13.342005 1.433398 BFGS: 50 16:00:35 -13.415713 1.325621 BFGS: 51 16:00:35 -13.492556 1.176139 BFGS: 52 16:00:35 -13.572218 0.975020 BFGS: 53 16:00:35 -13.654136 0.722225 BFGS: 54 16:00:35 -13.735635 0.600366 BFGS: 55 16:00:35 -13.811440 0.956060 BFGS: 56 16:00:35 -13.891412 1.451913 BFGS: 57 16:00:36 -13.979633 1.889497 BFGS: 58 16:00:36 -14.062671 2.398054 BFGS: 59 16:00:36 -14.151962 2.851365 BFGS: 60 16:00:36 -14.224183 3.299594 BFGS: 61 16:00:36 -14.389596 2.523189 BFGS: 62 16:00:36 -14.501252 2.235230 BFGS: 63 16:00:36 -14.711246 1.391406 BFGS: 64 16:00:36 -14.921254 1.255747 BFGS: 65 16:00:36 -15.080888 1.157683 BFGS: 66 16:00:36 -15.209205 1.144289 BFGS: 67 16:00:37 -15.335206 1.059010 BFGS: 68 16:00:37 -15.423744 0.960920 BFGS: 69 16:00:37 -15.499407 0.927930 BFGS: 70 16:00:37 -15.539381 0.666626 BFGS: 71 16:00:37 -15.571088 0.613027 BFGS: 72 16:00:37 -15.609281 0.588139 BFGS: 73 16:00:37 -15.655771 0.618640 BFGS: 74 16:00:37 -15.705960 0.593661 BFGS: 75 16:00:37 -15.754721 0.589700 BFGS: 76 16:00:37 -15.799190 0.586886 BFGS: 77 16:00:37 -15.838229 0.578866 BFGS: 78 16:00:38 -15.871811 0.577037 BFGS: 79 16:00:38 -15.900559 0.561462 BFGS: 80 16:00:38 -15.925593 0.536323 BFGS: 81 16:00:38 -15.948159 0.501596 BFGS: 82 16:00:38 -15.969480 0.457920 BFGS: 83 16:00:38 -15.990493 0.408892 BFGS: 84 16:00:38 -16.011753 0.396750 BFGS: 85 16:00:38 -16.033492 0.414796 BFGS: 86 16:00:38 -16.055747 0.453688 BFGS: 87 16:00:38 -16.078497 0.503395 BFGS: 88 16:00:38 -16.101717 0.553060 BFGS: 89 16:00:39 -16.125403 0.595155 BFGS: 90 16:00:39 -16.149537 0.624761 BFGS: 91 16:00:39 -16.174093 0.639563 BFGS: 92 16:00:39 -16.198989 0.639051 BFGS: 93 16:00:39 -16.224083 0.621843 BFGS: 94 16:00:39 -16.249243 0.587425 BFGS: 95 16:00:39 -16.274292 0.535192 BFGS: 96 16:00:39 -16.298995 0.469270 BFGS: 97 16:00:39 -16.323127 0.425604 BFGS: 98 16:00:39 -16.346495 0.417050 BFGS: 99 16:00:39 -16.369018 0.416931 BFGS: 100 16:00:40 -16.390968 0.410299 BFGS: 101 16:00:40 -16.413416 0.406584 BFGS: 102 16:00:40 -16.439223 0.431054 BFGS: 103 16:00:40 -16.470906 0.481505 BFGS: 104 16:00:40 -16.507269 0.490929 BFGS: 105 16:00:40 -16.538387 0.464353 BFGS: 106 16:00:40 -16.559084 0.388687 BFGS: 107 16:00:40 -16.577293 0.334686 BFGS: 108 16:00:40 -16.591231 0.301215 BFGS: 109 16:00:40 -16.605136 0.288149 BFGS: 110 16:00:40 -16.618498 0.268100 BFGS: 111 16:00:41 -16.632137 0.264109 BFGS: 112 16:00:41 -16.645073 0.284824 BFGS: 113 16:00:41 -16.654845 0.261368 BFGS: 114 16:00:41 -16.662885 0.147058 BFGS: 115 16:00:41 -16.665860 0.087169 BFGS: 116 16:00:41 -16.666659 0.074505 BFGS: 117 16:00:41 -16.667300 0.069533 BFGS: 118 16:00:41 -16.667909 0.105342 BFGS: 119 16:00:41 -16.668602 0.136329 BFGS: 120 16:00:41 -16.669373 0.154934 BFGS: 121 16:00:42 -16.670322 0.165318 BFGS: 122 16:00:42 -16.671424 0.160892 BFGS: 123 16:00:42 -16.672726 0.164932 BFGS: 124 16:00:42 -16.674336 0.169230 BFGS: 125 16:00:42 -16.676336 0.138879 BFGS: 126 16:00:42 -16.678485 0.109731 BFGS: 127 16:00:42 -16.680349 0.112593 BFGS: 128 16:00:42 -16.681861 0.139757 BFGS: 129 16:00:42 -16.683229 0.143125 BFGS: 130 16:00:43 -16.684523 0.130813 BFGS: 131 16:00:43 -16.685805 0.182145 BFGS: 132 16:00:43 -16.687183 0.189660 BFGS: 133 16:00:43 -16.688661 0.150209 BFGS: 134 16:00:43 -16.690332 0.148453 BFGS: 135 16:00:43 -16.692354 0.174296 BFGS: 136 16:00:43 -16.695104 0.175810 BFGS: 137 16:00:43 -16.699058 0.170722 BFGS: 138 16:00:43 -16.705200 0.226930 BFGS: 139 16:00:44 -16.711945 0.325019 BFGS: 140 16:00:44 -16.719337 0.395928 BFGS: 141 16:00:44 -16.727216 0.444672 BFGS: 142 16:00:44 -16.735445 0.474769 BFGS: 143 16:00:44 -16.745090 0.470472 BFGS: 144 16:00:44 -16.757671 0.387015 BFGS: 145 16:00:44 -16.768640 0.322061 BFGS: 146 16:00:44 -16.779138 0.348805 BFGS: 147 16:00:44 -16.788036 0.317744 BFGS: 148 16:00:44 -16.799923 0.238642 BFGS: 149 16:00:45 -16.815080 0.352862 BFGS: 150 16:00:45 -16.830372 0.452992 BFGS: 151 16:00:45 -16.846392 0.539865 BFGS: 152 16:00:45 -16.881570 0.478470 BFGS: 153 16:00:45 -16.918136 0.435732 BFGS: 154 16:00:45 -16.971461 0.388210 BFGS: 155 16:00:45 -17.025167 0.467318 BFGS: 156 16:00:45 -17.058474 0.533409 BFGS: 157 16:00:45 -17.084187 0.622090 BFGS: 158 16:00:45 -17.108495 0.539955 BFGS: 159 16:00:46 -17.126763 0.441659 BFGS: 160 16:00:46 -17.145551 0.231610 BFGS: 161 16:00:46 -17.154437 0.195512 BFGS: 162 16:00:46 -17.157798 0.168291 BFGS: 163 16:00:46 -17.163757 0.156486 BFGS: 164 16:00:46 -17.166169 0.143931 BFGS: 165 16:00:46 -17.171387 0.153546 BFGS: 166 16:00:46 -17.174922 0.173704 BFGS: 167 16:00:46 -17.177921 0.204773 BFGS: 168 16:00:46 -17.181872 0.214211 BFGS: 169 16:00:47 -17.186425 0.256317 BFGS: 170 16:00:47 -17.191054 0.239520 BFGS: 171 16:00:47 -17.195807 0.201860 BFGS: 172 16:00:47 -17.202204 0.193214 BFGS: 173 16:00:47 -17.210060 0.211353 BFGS: 174 16:00:47 -17.217859 0.218804 BFGS: 175 16:00:47 -17.225719 0.240704 BFGS: 176 16:00:47 -17.233731 0.268429 BFGS: 177 16:00:47 -17.241988 0.312883 BFGS: 178 16:00:48 -17.250115 0.355082 BFGS: 179 16:00:48 -17.258659 0.392435 BFGS: 180 16:00:48 -17.268134 0.422679 BFGS: 181 16:00:48 -17.278631 0.443075 BFGS: 182 16:00:48 -17.290298 0.450517 BFGS: 183 16:00:48 -17.303041 0.445984 BFGS: 184 16:00:48 -17.316385 0.433038 BFGS: 185 16:00:48 -17.331177 0.413331 BFGS: 186 16:00:48 -17.346689 0.429993 BFGS: 187 16:00:48 -17.365311 0.445970 BFGS: 188 16:00:49 -17.382516 0.487706 BFGS: 189 16:00:49 -17.406677 0.507894 BFGS: 190 16:00:49 -17.425779 0.539293 BFGS: 191 16:00:49 -17.453412 0.530299 BFGS: 192 16:00:49 -17.480818 0.492401 BFGS: 193 16:00:49 -17.512838 0.364749 BFGS: 194 16:00:49 -17.529139 0.264939 BFGS: 195 16:00:49 -17.536371 0.296487 BFGS: 196 16:00:49 -17.542090 0.247517 BFGS: 197 16:00:50 -17.546220 0.247619 BFGS: 198 16:00:50 -17.550959 0.213698 BFGS: 199 16:00:50 -17.555496 0.167011 BFGS: 200 16:00:50 -17.559071 0.160885 BFGS: 201 16:00:50 -17.561042 0.165583 BFGS: 202 16:00:50 -17.562477 0.089876 BFGS: 203 16:00:50 -17.563906 0.079186 BFGS: 204 16:00:50 -17.565313 0.072189 BFGS: 205 16:00:50 -17.566397 0.071720 BFGS: 206 16:00:51 -17.567221 0.067055 BFGS: 207 16:00:51 -17.568268 0.071486 BFGS: 208 16:00:51 -17.569253 0.083521 BFGS: 209 16:00:51 -17.570137 0.086945 BFGS: 210 16:00:51 -17.570817 0.077707 BFGS: 211 16:00:51 -17.571411 0.060317 BFGS: 212 16:00:51 -17.572004 0.068553 BFGS: 213 16:00:51 -17.572638 0.065338 BFGS: 214 16:00:51 -17.573238 0.055340 BFGS: 215 16:00:51 -17.573732 0.049311 BFGS: 216 16:00:52 -17.574135 0.045172 BFGS: 217 16:00:52 -17.574498 0.041525 BFGS: 218 16:00:52 -17.574799 0.032792 BFGS: 219 16:00:52 -17.575004 0.031612 BFGS: 220 16:00:52 -17.575151 0.034129 BFGS: 221 16:00:52 -17.575314 0.040166 BFGS: 222 16:00:52 -17.575527 0.054753 BFGS: 223 16:00:52 -17.575768 0.059574 BFGS: 224 16:00:52 -17.575998 0.051307 BFGS: 225 16:00:53 -17.576245 0.050099 BFGS: 226 16:00:53 -17.576611 0.062182 BFGS: 227 16:00:53 -17.577200 0.075413 BFGS: 228 16:00:53 -17.577973 0.069153 BFGS: 229 16:00:53 -17.578657 0.070472 BFGS: 230 16:00:53 -17.579094 0.067397 BFGS: 231 16:00:53 -17.579542 0.059737 BFGS: 232 16:00:53 -17.580178 0.067675 BFGS: 233 16:00:53 -17.581066 0.077081 BFGS: 234 16:00:53 -17.581948 0.081183 BFGS: 235 16:00:54 -17.582885 0.088585 BFGS: 236 16:00:54 -17.584082 0.103208 BFGS: 237 16:00:54 -17.585827 0.130657 BFGS: 238 16:00:54 -17.587842 0.152290 BFGS: 239 16:00:54 -17.590971 0.155838 BFGS: 240 16:00:54 -17.592997 0.145720 BFGS: 241 16:00:54 -17.596201 0.131348 BFGS: 242 16:00:54 -17.598684 0.103247 BFGS: 243 16:00:54 -17.600537 0.106153 BFGS: 244 16:00:54 -17.602247 0.120914 BFGS: 245 16:00:55 -17.604297 0.117472 BFGS: 246 16:00:55 -17.606531 0.089325 BFGS: 247 16:00:55 -17.607586 0.078654 BFGS: 248 16:00:55 -17.608472 0.077950 BFGS: 249 16:00:55 -17.609550 0.099820 BFGS: 250 16:00:55 -17.611024 0.117956 BFGS: 251 16:00:55 -17.613052 0.130576 BFGS: 252 16:00:55 -17.615439 0.120388 BFGS: 253 16:00:55 -17.617666 0.096171 BFGS: 254 16:00:55 -17.619360 0.066009 BFGS: 255 16:00:56 -17.620253 0.058141 BFGS: 256 16:00:56 -17.620827 0.043323 BFGS: 257 16:00:56 -17.621330 0.046994 BFGS: 258 16:00:56 -17.622150 0.049540 BFGS: 259 16:00:56 -17.623127 0.074467 BFGS: 260 16:00:56 -17.624413 0.086876 BFGS: 261 16:00:56 -17.625921 0.087155 BFGS: 262 16:00:56 -17.628215 0.091817 BFGS: 263 16:00:56 -17.631246 0.106823 BFGS: 264 16:00:56 -17.634063 0.123026 BFGS: 265 16:00:57 -17.636628 0.130014 BFGS: 266 16:00:57 -17.639103 0.133058 BFGS: 267 16:00:57 -17.641448 0.134615 BFGS: 268 16:00:57 -17.643731 0.134986 BFGS: 269 16:00:57 -17.645905 0.134967 BFGS: 270 16:00:57 -17.647983 0.134480 BFGS: 271 16:00:57 -17.649938 0.133920 BFGS: 272 16:00:57 -17.651795 0.133423 BFGS: 273 16:00:57 -17.653526 0.133645 BFGS: 274 16:00:58 -17.655220 0.133595 BFGS: 275 16:00:58 -17.656867 0.133192 BFGS: 276 16:00:58 -17.658491 0.132091 BFGS: 277 16:00:58 -17.660022 0.130642 BFGS: 278 16:00:58 -17.661513 0.128838 BFGS: 279 16:00:58 -17.662885 0.128363 BFGS: 280 16:00:58 -17.664338 0.125923 BFGS: 281 16:00:58 -17.665609 0.125937 BFGS: 282 16:00:58 -17.667000 0.123191 BFGS: 283 16:00:59 -17.668286 0.119527 BFGS: 284 16:00:59 -17.669694 0.113143 BFGS: 285 16:00:59 -17.670903 0.109660 BFGS: 286 16:00:59 -17.672100 0.107019 BFGS: 287 16:00:59 -17.673309 0.104822 BFGS: 288 16:00:59 -17.674571 0.104860 BFGS: 289 16:00:59 -17.675995 0.105070 BFGS: 290 16:00:59 -17.677482 0.104375 BFGS: 291 16:00:59 -17.678911 0.105110 BFGS: 292 16:00:59 -17.680354 0.103743 BFGS: 293 16:01:00 -17.681787 0.121949 BFGS: 294 16:01:00 -17.683923 0.091739 BFGS: 295 16:01:00 -17.685743 0.101929 BFGS: 296 16:01:00 -17.687555 0.101335 BFGS: 297 16:01:00 -17.689436 0.102645 BFGS: 298 16:01:00 -17.691195 0.101875 BFGS: 299 16:01:00 -17.692976 0.100348 BFGS: 300 16:01:00 -17.694702 0.100895 BFGS: 301 16:01:00 -17.696416 0.100377 BFGS: 302 16:01:00 -17.698035 0.104340 BFGS: 303 16:01:00 -17.699829 0.102689 BFGS: 304 16:01:00 -17.702105 0.172324 BFGS: 305 16:01:01 -17.704779 0.145172 BFGS: 306 16:01:01 -17.708978 0.136097 BFGS: 307 16:01:01 -17.714559 0.113154 BFGS: 308 16:01:01 -17.720450 0.156088 BFGS: 309 16:01:01 -17.723670 0.118268 BFGS: 310 16:01:01 -17.727256 0.098813 BFGS: 311 16:01:01 -17.729758 0.075115 BFGS: 312 16:01:01 -17.731210 0.075268 BFGS: 313 16:01:01 -17.731778 0.065144 BFGS: 314 16:01:01 -17.732205 0.060814 BFGS: 315 16:01:01 -17.732576 0.061869 BFGS: 316 16:01:02 -17.732972 0.062094 BFGS: 317 16:01:02 -17.733871 0.062646 BFGS: 318 16:01:02 -17.735123 0.101084 BFGS: 319 16:01:02 -17.736976 0.116526 BFGS: 320 16:01:02 -17.739037 0.127851 BFGS: 321 16:01:02 -17.741436 0.113726 BFGS: 322 16:01:02 -17.744013 0.115844 BFGS: 323 16:01:02 -17.746270 0.088194 BFGS: 324 16:01:02 -17.747641 0.054538 BFGS: 325 16:01:02 -17.748195 0.040229 BFGS: 326 16:01:02 -17.748431 0.040067 BFGS: 327 16:01:03 -17.748614 0.041546 BFGS: 328 16:01:03 -17.748842 0.047767 BFGS: 329 16:01:03 -17.749132 0.048155 BFGS: 330 16:01:03 -17.749455 0.041486 BFGS: 331 16:01:03 -17.749706 0.029652 BFGS: 332 16:01:03 -17.749848 0.020677 BFGS: 333 16:01:03 -17.749917 0.016389 BFGS: 334 16:01:03 -17.749961 0.015820 BFGS: 335 16:01:03 -17.750004 0.015342 BFGS: 336 16:01:03 -17.750074 0.022642 BFGS: 337 16:01:03 -17.750223 0.034597 BFGS: 338 16:01:03 -17.750545 0.048792 BFGS: 339 16:01:03 -17.751120 0.058462 BFGS: 340 16:01:04 -17.751791 0.048848 BFGS: 341 16:01:04 -17.752202 0.020546 BFGS: 342 16:01:04 -17.752301 0.013905 BFGS: 343 16:01:04 -17.752318 0.013587 BFGS: 344 16:01:04 -17.752334 0.013301 BFGS: 345 16:01:04 -17.752373 0.014053 BFGS: 346 16:01:04 -17.752458 0.019520 BFGS: 347 16:01:04 -17.752639 0.025843 BFGS: 348 16:01:04 -17.752926 0.027611 BFGS: 349 16:01:04 -17.753208 0.019785 BFGS: 350 16:01:04 -17.753338 0.009309 BFGS: 351 16:01:04 -17.753360 0.005894 BFGS: 352 16:01:04 -17.753364 0.005596 BFGS: 353 16:01:04 -17.753366 0.005474 BFGS: 354 16:01:05 -17.753369 0.005799 BFGS: 355 16:01:05 -17.753372 0.007108 BFGS: 356 16:01:05 -17.753382 0.008700 BFGS: 357 16:01:05 -17.753399 0.009503 BFGS: 358 16:01:05 -17.753423 0.008459 BFGS: 359 16:01:05 -17.753441 0.005142 BFGS: 360 16:01:05 -17.753447 0.004833 BFGS: 361 16:01:05 -17.753448 0.004557 BFGS: 362 16:01:05 -17.753448 0.004417 BFGS: 363 16:01:05 -17.753450 0.004117 BFGS: 364 16:01:05 -17.753453 0.004302 BFGS: 365 16:01:05 -17.753460 0.005918 BFGS: 366 16:01:05 -17.753475 0.007614 BFGS: 367 16:01:06 -17.753500 0.008103 BFGS: 368 16:01:06 -17.753526 0.005705 BFGS: 369 16:01:06 -17.753537 0.002174 BFGS: 370 16:01:06 -17.753540 0.000835 BFGS: 371 16:01:06 -17.753540 0.000837 BFGS: 372 16:01:06 -17.753540 0.000810 BFGS: 373 16:01:06 -17.753540 0.000796 BFGS: 374 16:01:06 -17.753540 0.000776 BFGS: 375 16:01:06 -17.753540 0.000765 BFGS: 376 16:01:06 -17.753540 0.000951 BFGS: 377 16:01:06 -17.753541 0.001238 BFGS: 378 16:01:06 -17.753542 0.001628 BFGS: 379 16:01:07 -17.753544 0.002001 BFGS: 380 16:01:07 -17.753547 0.001976 BFGS: 381 16:01:07 -17.753550 0.001432 BFGS: 382 16:01:07 -17.753551 0.000590 BFGS: 383 16:01:07 -17.753551 0.000724 BFGS: 384 16:01:07 -17.753551 0.000734 BFGS: 385 16:01:07 -17.753551 0.000737 BFGS: 386 16:01:07 -17.753551 0.000745 BFGS: 387 16:01:07 -17.753551 0.000749 BFGS: 388 16:01:07 -17.753551 0.000766 BFGS: 389 16:01:07 -17.753551 0.000784 BFGS: 390 16:01:07 -17.753551 0.000818 BFGS: 391 16:01:08 -17.753551 0.001071 BFGS: 392 16:01:08 -17.753552 0.001642 BFGS: 393 16:01:08 -17.753552 0.002631 BFGS: 394 16:01:08 -17.753554 0.004569 BFGS: 395 16:01:08 -17.753534 0.009338 BFGS: 396 16:01:08 -17.753558 0.004754 BFGS: 397 16:01:08 -17.753559 0.004113 BFGS: 398 16:01:08 -17.753564 0.000210 BFGS: 399 16:01:08 -17.753564 0.000075 BFGS: 400 16:01:08 -17.753564 0.000029 BFGS: 401 16:01:08 -17.753564 0.000012 BFGS: 402 16:01:08 -17.753564 0.000003 BFGS: 403 16:01:09 -17.753564 0.000001 BFGS: 404 16:01:09 -17.753564 0.000000 BFGS: 405 16:01:09 -17.753564 0.000000 BFGS: 406 16:01:09 -17.753564 0.000000 BFGS: 407 16:01:09 -17.753564 0.000000 Minimization converged after 407 steps. Maximum force component: 5.193749605445764e-09 eV/Angstrom Maximum stress component: 7.165192018769594e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.53803103 0.38556623 0.98849167] [0.46196897 0.61443377 0.48849167] [0.96724963 0.75687549 0.24106259] [0.03275037 0.24312451 0.74106259] [0.77669787 0.41947673 0.48849167] [0.22330213 0.58052327 0.98849167] [0.96724963 0.75687549 0.73592074] [0.03275037 0.24312451 0.23592074] [0.96349898 0.30508459 0.48849167] [0.03650102 0.69491541 0.98849167] [0.79211006 0.64475033 0.48849167] [0.20788994 0.35524967 0.98849167]] cellpar = Cell([[4.817451959887942, -1.5736044523322044, 0.003595372043208238], [-1.5092647446343481, 7.2303130760363485, -0.0074463525498527664], [-0.002417739526413362, 0.005155515809039156, 5.495975846551142]]) forces = [[ 3.26706382e-09 -1.75334973e-11 2.91110425e-10] [-1.50138933e-09 7.29953430e-10 -1.74476821e-10] [ 1.58179735e-09 2.26342751e-09 -2.30256244e-09] [-1.96005696e-09 -2.60305907e-09 7.77676518e-11] [ 1.59747893e-09 -4.66284838e-10 5.59528016e-10] [ 1.58668354e-09 -1.62921018e-09 6.43560613e-10] [-1.92505665e-09 3.86364535e-09 -4.03451793e-09] [-1.25285925e-09 2.68655058e-09 5.19374961e-09] [-1.26492520e-09 1.18202592e-09 -3.57555476e-09] [ 7.69517341e-10 -2.17186772e-09 3.44938349e-09] [-3.83226352e-10 -4.13609044e-09 2.26865064e-09] [-5.15025881e-10 2.98442187e-10 -2.39663965e-09]] stress = [-6.84778164e-11 9.29201281e-12 -5.71135866e-11 7.16519202e-11 -3.57423414e-11 -2.99231098e-13] energy per atom = -1.4794636671161108 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.26152311 0.03636325 0.47375313] [0.31276043 0.7767732 0.35014332] [0.91432073 0.44746606 0.523864 ] [0.48075394 0.4523015 0.75993705] [0.72084256 0.97188126 0.73971897] [0.69888876 0.71358261 0.06441617] [0.07649203 0.34730142 0.1688373 ] [0.21668388 0.85548518 0.93675313] [0.9768157 0.5784031 0.99226111] [0.50670267 0.76834979 0.87917566] [0.15030203 0.39754504 0.38406876] [0.78917417 0.35432758 0.72707139]] spacegroup = 1 cell = [[5.1347, 0, 0], [-0.31621055836526, 4.2026207457702, 0], [-0.10337093357701, 0.5671361644154, 7.2337656798588]] ========================================= Step Time Energy fmax BFGS: 0 16:01:23 -6.055834 35.994738 BFGS: 1 16:01:24 -8.942282 21.560932 BFGS: 2 16:01:24 -11.152834 13.506040 BFGS: 3 16:01:24 -12.622411 9.311310 BFGS: 4 16:01:24 -13.649180 6.663496 BFGS: 5 16:01:24 -14.400862 4.703866 BFGS: 6 16:01:24 -14.934168 3.251615 BFGS: 7 16:01:24 -15.295839 2.233591 BFGS: 8 16:01:24 -15.546379 1.533261 BFGS: 9 16:01:24 -15.736847 1.093696 BFGS: 10 16:01:24 -15.894421 0.922664 BFGS: 11 16:01:24 -16.030026 0.921744 BFGS: 12 16:01:25 -16.148357 0.933959 BFGS: 13 16:01:25 -16.252495 0.898548 BFGS: 14 16:01:25 -16.345147 0.835319 BFGS: 15 16:01:25 -16.428633 0.757563 BFGS: 16 16:01:25 -16.504800 0.742295 BFGS: 17 16:01:25 -16.573914 0.676119 BFGS: 18 16:01:25 -16.634625 0.712483 BFGS: 19 16:01:25 -16.695051 0.782247 BFGS: 20 16:01:25 -16.758420 0.819746 BFGS: 21 16:01:25 -16.819825 0.848543 BFGS: 22 16:01:25 -16.885501 0.873014 BFGS: 23 16:01:25 -16.955537 0.835743 BFGS: 24 16:01:26 -17.010506 0.815252 BFGS: 25 16:01:26 -17.057569 0.720399 BFGS: 26 16:01:26 -17.106020 0.646593 BFGS: 27 16:01:26 -17.157942 0.614613 BFGS: 28 16:01:26 -17.209506 0.588511 BFGS: 29 16:01:26 -17.256492 0.552062 BFGS: 30 16:01:26 -17.296712 0.508064 BFGS: 31 16:01:26 -17.330405 0.459033 BFGS: 32 16:01:26 -17.358908 0.407782 BFGS: 33 16:01:26 -17.383511 0.408098 BFGS: 34 16:01:26 -17.405066 0.397499 BFGS: 35 16:01:26 -17.421665 0.374170 BFGS: 36 16:01:26 -17.440779 0.330758 BFGS: 37 16:01:27 -17.460354 0.333109 BFGS: 38 16:01:27 -17.471550 0.317504 BFGS: 39 16:01:27 -17.480419 0.230320 BFGS: 40 16:01:27 -17.489271 0.272428 BFGS: 41 16:01:27 -17.500277 0.329251 BFGS: 42 16:01:27 -17.512288 0.327505 BFGS: 43 16:01:27 -17.523775 0.312025 BFGS: 44 16:01:27 -17.534608 0.290349 BFGS: 45 16:01:27 -17.544426 0.240295 BFGS: 46 16:01:27 -17.552935 0.212215 BFGS: 47 16:01:27 -17.560172 0.242118 BFGS: 48 16:01:27 -17.566597 0.261302 BFGS: 49 16:01:28 -17.572870 0.258486 BFGS: 50 16:01:28 -17.579782 0.231751 BFGS: 51 16:01:28 -17.587617 0.235126 BFGS: 52 16:01:28 -17.594732 0.206294 BFGS: 53 16:01:28 -17.598606 0.142666 BFGS: 54 16:01:28 -17.601573 0.124918 BFGS: 55 16:01:28 -17.603872 0.119680 BFGS: 56 16:01:28 -17.606406 0.149890 BFGS: 57 16:01:28 -17.609149 0.146283 BFGS: 58 16:01:28 -17.612323 0.161780 BFGS: 59 16:01:28 -17.616038 0.164681 BFGS: 60 16:01:28 -17.620524 0.161315 BFGS: 61 16:01:28 -17.625772 0.200644 BFGS: 62 16:01:29 -17.631138 0.228758 BFGS: 63 16:01:29 -17.635327 0.165158 BFGS: 64 16:01:29 -17.640136 0.140409 BFGS: 65 16:01:29 -17.642435 0.140247 BFGS: 66 16:01:29 -17.645614 0.151229 BFGS: 67 16:01:29 -17.648516 0.182668 BFGS: 68 16:01:29 -17.652166 0.188476 BFGS: 69 16:01:29 -17.657106 0.163710 BFGS: 70 16:01:29 -17.663452 0.193352 BFGS: 71 16:01:29 -17.668341 0.210827 BFGS: 72 16:01:29 -17.672282 0.181872 BFGS: 73 16:01:29 -17.674848 0.117303 BFGS: 74 16:01:30 -17.676431 0.085654 BFGS: 75 16:01:30 -17.677497 0.072712 BFGS: 76 16:01:30 -17.678225 0.059157 BFGS: 77 16:01:30 -17.678904 0.065074 BFGS: 78 16:01:30 -17.679587 0.058820 BFGS: 79 16:01:30 -17.680266 0.067273 BFGS: 80 16:01:30 -17.680950 0.074444 BFGS: 81 16:01:30 -17.681749 0.074398 BFGS: 82 16:01:30 -17.682702 0.071409 BFGS: 83 16:01:30 -17.683722 0.064091 BFGS: 84 16:01:30 -17.684627 0.068760 BFGS: 85 16:01:30 -17.685296 0.052452 BFGS: 86 16:01:31 -17.685772 0.060118 BFGS: 87 16:01:31 -17.686220 0.055935 BFGS: 88 16:01:31 -17.686760 0.052991 BFGS: 89 16:01:31 -17.687433 0.069077 BFGS: 90 16:01:31 -17.688136 0.070832 BFGS: 91 16:01:31 -17.688732 0.065858 BFGS: 92 16:01:31 -17.689159 0.046567 BFGS: 93 16:01:31 -17.689449 0.046638 BFGS: 94 16:01:31 -17.689724 0.045388 BFGS: 95 16:01:31 -17.690027 0.041782 BFGS: 96 16:01:31 -17.690349 0.045412 BFGS: 97 16:01:31 -17.690716 0.053095 BFGS: 98 16:01:32 -17.691179 0.058000 BFGS: 99 16:01:32 -17.691755 0.067602 BFGS: 100 16:01:32 -17.692325 0.069558 BFGS: 101 16:01:32 -17.692785 0.056082 BFGS: 102 16:01:32 -17.693142 0.056725 BFGS: 103 16:01:32 -17.693464 0.053186 BFGS: 104 16:01:32 -17.693833 0.059669 BFGS: 105 16:01:32 -17.694273 0.061692 BFGS: 106 16:01:32 -17.694804 0.060024 BFGS: 107 16:01:32 -17.695470 0.086674 BFGS: 108 16:01:32 -17.696514 0.107912 BFGS: 109 16:01:32 -17.697701 0.117058 BFGS: 110 16:01:33 -17.699062 0.145383 BFGS: 111 16:01:33 -17.700779 0.173891 BFGS: 112 16:01:33 -17.702876 0.201408 BFGS: 113 16:01:33 -17.705130 0.241771 BFGS: 114 16:01:33 -17.707780 0.316663 BFGS: 115 16:01:33 -17.711517 0.404528 BFGS: 116 16:01:33 -17.716523 0.488830 BFGS: 117 16:01:33 -17.724144 0.563270 BFGS: 118 16:01:33 -17.741593 0.596306 BFGS: 119 16:01:33 -17.766636 0.662269 BFGS: 120 16:01:33 -17.797723 0.682757 BFGS: 121 16:01:33 -17.828663 0.670796 BFGS: 122 16:01:34 -17.857378 0.684725 BFGS: 123 16:01:34 -17.891230 0.592245 BFGS: 124 16:01:34 -17.919667 0.485874 BFGS: 125 16:01:34 -17.946096 0.397004 BFGS: 126 16:01:34 -17.965200 0.319244 BFGS: 127 16:01:34 -17.982881 0.301569 BFGS: 128 16:01:34 -17.995479 0.313728 BFGS: 129 16:01:34 -18.008978 0.447750 BFGS: 130 16:01:34 -18.024181 0.394980 BFGS: 131 16:01:34 -18.037532 0.320401 BFGS: 132 16:01:34 -18.049628 0.279845 BFGS: 133 16:01:34 -18.056570 0.169671 BFGS: 134 16:01:35 -18.060868 0.138334 BFGS: 135 16:01:35 -18.064227 0.144577 BFGS: 136 16:01:35 -18.067405 0.149367 BFGS: 137 16:01:35 -18.069446 0.104745 BFGS: 138 16:01:35 -18.070827 0.102551 BFGS: 139 16:01:35 -18.071952 0.076921 BFGS: 140 16:01:35 -18.073064 0.080948 BFGS: 141 16:01:35 -18.074007 0.077158 BFGS: 142 16:01:35 -18.075151 0.073170 BFGS: 143 16:01:35 -18.076408 0.071754 BFGS: 144 16:01:35 -18.077518 0.063659 BFGS: 145 16:01:35 -18.078406 0.063941 BFGS: 146 16:01:36 -18.079418 0.077859 BFGS: 147 16:01:36 -18.080850 0.088316 BFGS: 148 16:01:36 -18.082634 0.090016 BFGS: 149 16:01:36 -18.084406 0.106197 BFGS: 150 16:01:36 -18.086004 0.117825 BFGS: 151 16:01:36 -18.087874 0.103863 BFGS: 152 16:01:36 -18.090190 0.142360 BFGS: 153 16:01:36 -18.092767 0.156984 BFGS: 154 16:01:36 -18.095408 0.156229 BFGS: 155 16:01:36 -18.098111 0.146947 BFGS: 156 16:01:36 -18.101089 0.131359 BFGS: 157 16:01:36 -18.104068 0.129771 BFGS: 158 16:01:37 -18.107039 0.135746 BFGS: 159 16:01:37 -18.109850 0.137596 BFGS: 160 16:01:37 -18.112561 0.135238 BFGS: 161 16:01:37 -18.114952 0.130138 BFGS: 162 16:01:37 -18.117335 0.118723 BFGS: 163 16:01:37 -18.119083 0.122884 BFGS: 164 16:01:37 -18.121018 0.118805 BFGS: 165 16:01:37 -18.122429 0.125307 BFGS: 166 16:01:37 -18.123881 0.127425 BFGS: 167 16:01:37 -18.125243 0.131497 BFGS: 168 16:01:37 -18.126570 0.135727 BFGS: 169 16:01:37 -18.127881 0.138731 BFGS: 170 16:01:37 -18.129344 0.137920 BFGS: 171 16:01:38 -18.130870 0.136588 BFGS: 172 16:01:38 -18.132506 0.133376 BFGS: 173 16:01:38 -18.134260 0.130514 BFGS: 174 16:01:38 -18.135891 0.134426 BFGS: 175 16:01:38 -18.137704 0.138112 BFGS: 176 16:01:38 -18.139627 0.140134 BFGS: 177 16:01:38 -18.141769 0.140525 BFGS: 178 16:01:38 -18.144068 0.138270 BFGS: 179 16:01:38 -18.146683 0.132433 BFGS: 180 16:01:38 -18.149134 0.122272 BFGS: 181 16:01:38 -18.152262 0.102824 BFGS: 182 16:01:38 -18.154156 0.089973 BFGS: 183 16:01:38 -18.155882 0.076143 BFGS: 184 16:01:38 -18.156688 0.080151 BFGS: 185 16:01:39 -18.157760 0.082397 BFGS: 186 16:01:39 -18.158546 0.082516 BFGS: 187 16:01:39 -18.159340 0.078032 BFGS: 188 16:01:39 -18.160641 0.078451 BFGS: 189 16:01:39 -18.162289 0.088421 BFGS: 190 16:01:39 -18.163470 0.097700 BFGS: 191 16:01:39 -18.164778 0.078042 BFGS: 192 16:01:39 -18.166328 0.068600 BFGS: 193 16:01:39 -18.168002 0.078250 BFGS: 194 16:01:39 -18.169605 0.094347 BFGS: 195 16:01:39 -18.171465 0.110131 BFGS: 196 16:01:39 -18.173355 0.116565 BFGS: 197 16:01:39 -18.175439 0.092695 BFGS: 198 16:01:39 -18.177684 0.086368 BFGS: 199 16:01:39 -18.179797 0.071814 BFGS: 200 16:01:39 -18.181206 0.079685 BFGS: 201 16:01:39 -18.182098 0.061638 BFGS: 202 16:01:40 -18.182635 0.059477 BFGS: 203 16:01:40 -18.183075 0.055149 BFGS: 204 16:01:40 -18.183390 0.045303 BFGS: 205 16:01:40 -18.183667 0.036155 BFGS: 206 16:01:40 -18.183993 0.044332 BFGS: 207 16:01:40 -18.184408 0.053657 BFGS: 208 16:01:40 -18.184875 0.053468 BFGS: 209 16:01:40 -18.185310 0.046745 BFGS: 210 16:01:40 -18.185639 0.039826 BFGS: 211 16:01:40 -18.185866 0.030812 BFGS: 212 16:01:40 -18.186049 0.024209 BFGS: 213 16:01:40 -18.186241 0.029812 BFGS: 214 16:01:40 -18.186460 0.033831 BFGS: 215 16:01:40 -18.186685 0.029060 BFGS: 216 16:01:40 -18.186871 0.026035 BFGS: 217 16:01:40 -18.186991 0.020129 BFGS: 218 16:01:41 -18.187074 0.019737 BFGS: 219 16:01:41 -18.187156 0.021581 BFGS: 220 16:01:41 -18.187270 0.020254 BFGS: 221 16:01:41 -18.187422 0.026101 BFGS: 222 16:01:41 -18.187596 0.030772 BFGS: 223 16:01:41 -18.187737 0.021185 BFGS: 224 16:01:41 -18.187811 0.014052 BFGS: 225 16:01:41 -18.187839 0.008361 BFGS: 226 16:01:41 -18.187851 0.008720 BFGS: 227 16:01:41 -18.187862 0.008625 BFGS: 228 16:01:41 -18.187884 0.012945 BFGS: 229 16:01:41 -18.187934 0.022621 BFGS: 230 16:01:41 -18.188074 0.039971 BFGS: 231 16:01:41 -18.188488 0.076986 BFGS: 232 16:01:42 -18.188903 0.107903 BFGS: 233 16:01:42 -18.189464 0.131048 BFGS: 234 16:01:42 -18.190209 0.147320 BFGS: 235 16:01:42 -18.191091 0.159839 BFGS: 236 16:01:42 -18.192057 0.171320 BFGS: 237 16:01:42 -18.193126 0.182949 BFGS: 238 16:01:42 -18.194228 0.196230 BFGS: 239 16:01:42 -18.195302 0.212295 BFGS: 240 16:01:42 -18.198273 0.188359 BFGS: 241 16:01:42 -18.200676 0.186289 BFGS: 242 16:01:42 -18.205117 0.200897 BFGS: 243 16:01:42 -18.209499 0.252063 BFGS: 244 16:01:42 -18.215274 0.142180 BFGS: 245 16:01:42 -18.220659 0.119368 BFGS: 246 16:01:43 -18.225876 0.131697 BFGS: 247 16:01:43 -18.231252 0.209677 BFGS: 248 16:01:43 -18.237052 0.289334 BFGS: 249 16:01:43 -18.243260 0.371305 BFGS: 250 16:01:43 -18.248567 0.440110 BFGS: 251 16:01:43 -18.253179 0.502236 BFGS: 252 16:01:43 -18.257991 0.546436 BFGS: 253 16:01:43 -18.263094 0.584887 BFGS: 254 16:01:43 -18.268533 0.613880 BFGS: 255 16:01:43 -18.272967 0.621454 BFGS: 256 16:01:43 -18.281799 0.635192 BFGS: 257 16:01:43 -18.299004 0.632271 BFGS: 258 16:01:43 -18.326566 0.621981 BFGS: 259 16:01:43 -18.365704 0.624498 BFGS: 260 16:01:43 -18.414284 0.634667 BFGS: 261 16:01:44 -18.469010 0.650505 BFGS: 262 16:01:44 -18.522514 0.658789 BFGS: 263 16:01:44 -18.565049 0.587987 BFGS: 264 16:01:44 -18.584119 0.606087 BFGS: 265 16:01:44 -18.604931 0.553325 BFGS: 266 16:01:44 -18.618409 0.542843 BFGS: 267 16:01:44 -18.630406 0.526411 BFGS: 268 16:01:44 -18.640992 0.498527 BFGS: 269 16:01:44 -18.649783 0.491532 BFGS: 270 16:01:44 -18.657395 0.457124 BFGS: 271 16:01:44 -18.663487 0.436605 BFGS: 272 16:01:44 -18.668422 0.387954 BFGS: 273 16:01:44 -18.672704 0.322562 BFGS: 274 16:01:44 -18.676342 0.230237 BFGS: 275 16:01:45 -18.680519 0.137048 BFGS: 276 16:01:45 -18.683012 0.092927 BFGS: 277 16:01:45 -18.684176 0.103666 BFGS: 278 16:01:45 -18.684752 0.086557 BFGS: 279 16:01:45 -18.685401 0.081212 BFGS: 280 16:01:45 -18.686081 0.059968 BFGS: 281 16:01:45 -18.686829 0.075617 BFGS: 282 16:01:45 -18.687607 0.067460 BFGS: 283 16:01:45 -18.688306 0.077756 BFGS: 284 16:01:45 -18.688808 0.078258 BFGS: 285 16:01:45 -18.689208 0.071271 BFGS: 286 16:01:45 -18.689611 0.058553 BFGS: 287 16:01:45 -18.690051 0.050269 BFGS: 288 16:01:45 -18.690485 0.069106 BFGS: 289 16:01:46 -18.690909 0.078279 BFGS: 290 16:01:46 -18.691380 0.076609 BFGS: 291 16:01:46 -18.692014 0.068043 BFGS: 292 16:01:46 -18.692837 0.076041 BFGS: 293 16:01:46 -18.693668 0.094060 BFGS: 294 16:01:46 -18.694574 0.100357 BFGS: 295 16:01:46 -18.695643 0.098904 BFGS: 296 16:01:46 -18.697317 0.139220 BFGS: 297 16:01:46 -18.700280 0.184152 BFGS: 298 16:01:46 -18.704420 0.219372 BFGS: 299 16:01:46 -18.709373 0.241636 BFGS: 300 16:01:46 -18.715577 0.278223 BFGS: 301 16:01:46 -18.720672 0.293847 BFGS: 302 16:01:46 -18.729260 0.275994 BFGS: 303 16:01:47 -18.738405 0.244671 BFGS: 304 16:01:47 -18.749232 0.137812 BFGS: 305 16:01:47 -18.753190 0.088295 BFGS: 306 16:01:47 -18.754522 0.053081 BFGS: 307 16:01:47 -18.755146 0.035880 BFGS: 308 16:01:47 -18.755423 0.028151 BFGS: 309 16:01:47 -18.755605 0.026763 BFGS: 310 16:01:47 -18.755673 0.017741 BFGS: 311 16:01:47 -18.755729 0.012669 BFGS: 312 16:01:47 -18.755768 0.013854 BFGS: 313 16:01:47 -18.755813 0.013367 BFGS: 314 16:01:47 -18.755855 0.009466 BFGS: 315 16:01:47 -18.755886 0.008653 BFGS: 316 16:01:47 -18.755901 0.004515 BFGS: 317 16:01:47 -18.755907 0.002687 BFGS: 318 16:01:48 -18.755909 0.001354 BFGS: 319 16:01:48 -18.755909 0.000646 BFGS: 320 16:01:48 -18.755910 0.000280 BFGS: 321 16:01:48 -18.755910 0.000115 BFGS: 322 16:01:48 -18.755910 0.000047 BFGS: 323 16:01:48 -18.755910 0.000013 BFGS: 324 16:01:48 -18.755910 0.000005 BFGS: 325 16:01:48 -18.755910 0.000003 BFGS: 326 16:01:48 -18.755910 0.000002 BFGS: 327 16:01:48 -18.755910 0.000001 BFGS: 328 16:01:48 -18.755910 0.000000 BFGS: 329 16:01:48 -18.755910 0.000000 BFGS: 330 16:01:48 -18.755910 0.000000 BFGS: 331 16:01:49 -18.755910 0.000000 BFGS: 332 16:01:49 -18.755910 0.000000 Minimization converged after 332 steps. Maximum force component: 8.778527295903254e-09 eV/Angstrom Maximum stress component: 7.490410281078324e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.4369151 0.58013549 0.44980392] [0.07184929 0.97469623 0.19479992] [0.9369151 0.47974333 0.55019608] [0.57184929 0.36429607 0.80520008] [0.61236071 0.97469622 0.69479992] [0.7472949 0.47974334 0.05019608] [0.11236071 0.36429607 0.30520008] [0.2472949 0.58013549 0.94980392] [0.04307547 0.3501544 0.12535503] [0.54307547 0.60086447 0.87464497] [0.14113453 0.60086447 0.37464497] [0.64113453 0.3501544 0.62535503]] cellpar = Cell([[5.0120336035292405, 0.1871426693893132, 0.053879105016297696], [-0.19255483872194987, 4.782161009107509, 1.3018954167445769], [-0.19638684474254772, 2.9956390795849175, 7.863634192146083]]) forces = [[-3.11199410e-09 2.26336427e-09 1.40909640e-10] [ 1.03165480e-09 -5.68435230e-09 3.73948564e-09] [-5.00760904e-09 1.92866274e-11 1.43212536e-09] [-2.15276607e-09 1.04902138e-09 2.04023016e-09] [ 1.91228546e-09 5.54614311e-09 -7.80528983e-09] [ 2.24878242e-09 -4.60017601e-09 3.18264504e-09] [ 1.05873113e-10 1.37617621e-10 2.21581296e-09] [ 2.03199431e-09 2.48872330e-09 -6.14841933e-09] [ 9.40678867e-10 -8.58312770e-10 3.60621118e-09] [-8.77852730e-09 1.66478052e-09 -8.34670076e-10] [ 7.34038889e-09 -2.30494123e-09 9.52193044e-10] [ 3.43923930e-09 2.78845092e-10 -2.52123371e-09]] stress = [-2.36846552e-11 3.63669690e-11 -7.49041028e-11 1.80897935e-11 -8.41914586e-12 4.88804119e-11] energy per atom = -1.5629924632942538 =============================================== 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_mP12_11_2ef_2e. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_aP12_1_8a_4a, while relaxed is A2B_oP12_33_2a_a. Skipping parameter set 2. No parameter sets in this group successfully added a property instance. Skipping this group.