element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_5_12c_ab5c Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', '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', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.7426', '1.002605', '0.71075342', '89.8996', '0.71156954', '0.28756338', '0.25617484', '0.73251933', '0.23106435', '0.23531536', '0.56074042', '0.12381794', '0.76451479', '0.43851711', '0.62485211', '0.93875667', '0.23596385', '0.37578981', '0.060525646', '0.76404866', '0.8756396', '0.082452743', '0.65891552', '0.095317351', '0.91822479', '0.34117668', '0.59537201', '0.34205783', '0.58297604', '0.34701327', '0.65845888', '0.41729957', '0.84606861', '0.232347', '0.74379602', '0.98082004', '0.7676371', '0.25583288', '0.47998259', '0.74384278', '0.2681329', '0.73036111', '0.71153792', '0.50047257', '0.75024911', '0.17378943', '0.79913936', '0.85728546', '0.82678334', '0.20134132', '0.35751208', '0.79986798', '0.3255678', '0.60703473', '0.20053519', '0.6739935', '0.10833149'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[2.4382516e-01 2.3251933e-01 7.6893565e-01] [2.6468464e-01 6.0740420e-02 8.7618206e-01] [7.3548521e-01 9.3851711e-01 3.7514789e-01] [5.6124333e-01 7.3596385e-01 6.2421019e-01] [4.3947435e-01 2.6404866e-01 1.2436040e-01] [4.1754726e-01 1.5891552e-01 9.0468265e-01] [5.8177521e-01 8.4117668e-01 4.0462799e-01] [1.5794217e-01 8.2976040e-02 6.5298673e-01] [8.4154112e-01 9.1729957e-01 1.5393139e-01] [2.6765300e-01 2.4379602e-01 1.9179960e-02] [7.3236290e-01 7.5583288e-01 5.2001741e-01] [7.5615722e-01 7.6813290e-01 2.6963889e-01] [0.0000000e+00 7.1156954e-01 0.0000000e+00] [0.0000000e+00 2.8756338e-01 5.0000000e-01] [7.8846208e-01 4.7257000e-04 2.4975089e-01] [3.2621057e-01 2.9913936e-01 1.4271454e-01] [6.7321666e-01 7.0134132e-01 6.4248792e-01] [7.0013202e-01 8.2556780e-01 3.9296527e-01] [2.9946481e-01 1.7399350e-01 8.9166851e-01]] spacegroup = 5 cell = [[13.7426, 0, 0], [0, 13.7784, 0], [0.017115859954477, 0, 9.767585003845]] ========================================= Step Time Energy fmax BFGS: 0 15:18:28 -342.846202 24.366319 BFGS: 1 15:18:28 -383.834171 19.075020 BFGS: 2 15:18:28 -412.261035 19.286707 BFGS: 3 15:18:28 -432.809589 16.063390 BFGS: 4 15:18:28 -449.791952 12.742722 BFGS: 5 15:18:29 -460.362631 6.136310 BFGS: 6 15:18:29 -465.345866 6.638731 BFGS: 7 15:18:29 -467.580551 4.035128 BFGS: 8 15:18:29 -467.377112 4.454472 BFGS: 9 15:18:29 -468.604236 2.223879 BFGS: 10 15:18:30 -468.648675 2.810814 BFGS: 11 15:18:30 -469.336040 2.127962 BFGS: 12 15:18:30 -469.753017 2.302980 BFGS: 13 15:18:31 -470.250760 2.317889 BFGS: 14 15:18:31 -470.751235 2.345942 BFGS: 15 15:18:31 -471.242607 2.378015 BFGS: 16 15:18:31 -471.662707 2.653158 BFGS: 17 15:18:32 -472.428923 3.785541 BFGS: 18 15:18:32 -473.109498 3.514986 BFGS: 19 15:18:32 -473.746139 3.288317 BFGS: 20 15:18:32 -474.382195 3.060112 BFGS: 21 15:18:32 -475.022905 2.873062 BFGS: 22 15:18:32 -475.677207 2.670917 BFGS: 23 15:18:32 -476.351855 2.531665 BFGS: 24 15:18:32 -477.055867 2.695008 BFGS: 25 15:18:32 -477.736408 3.117041 BFGS: 26 15:18:32 -478.531173 3.116635 BFGS: 27 15:18:32 -479.380481 3.221926 BFGS: 28 15:18:32 -480.342700 3.232873 BFGS: 29 15:18:33 -481.441942 3.561913 BFGS: 30 15:18:33 -482.543404 4.125157 BFGS: 31 15:18:33 -483.660280 4.697109 BFGS: 32 15:18:33 -484.797960 5.264367 BFGS: 33 15:18:33 -485.969757 5.812731 BFGS: 34 15:18:33 -487.185948 6.380395 BFGS: 35 15:18:33 -488.417666 6.648098 BFGS: 36 15:18:33 -489.698284 6.987486 BFGS: 37 15:18:33 -491.232227 7.905587 BFGS: 38 15:18:33 -492.670852 10.241948 BFGS: 39 15:18:34 -494.555540 10.549548 BFGS: 40 15:18:34 -496.527286 10.691182 BFGS: 41 15:18:34 -498.387936 10.549398 BFGS: 42 15:18:34 -500.052010 9.782530 BFGS: 43 15:18:35 -501.969233 10.535881 BFGS: 44 15:18:35 -503.882741 11.347559 BFGS: 45 15:18:35 -505.789236 12.318237 BFGS: 46 15:18:35 -507.977738 13.149655 BFGS: 47 15:18:36 -511.795242 13.832397 BFGS: 48 15:18:36 -515.620372 11.591693 BFGS: 49 15:18:36 -518.102426 10.777248 BFGS: 50 15:18:37 -519.601293 10.170053 BFGS: 51 15:18:37 -521.131753 10.070746 BFGS: 52 15:18:37 -522.666258 10.023788 BFGS: 53 15:18:37 -524.098486 9.976715 BFGS: 54 15:18:38 -526.982418 9.911903 BFGS: 55 15:18:38 -530.902230 9.572659 BFGS: 56 15:18:38 -535.093911 9.299405 BFGS: 57 15:18:38 -538.325557 9.125428 BFGS: 58 15:18:38 -542.407586 9.193026 BFGS: 59 15:18:39 -545.199735 9.033660 BFGS: 60 15:18:39 -547.297824 9.315903 BFGS: 61 15:18:39 -549.358268 9.597890 BFGS: 62 15:18:39 -551.436011 9.873398 BFGS: 63 15:18:39 -553.515540 10.119037 BFGS: 64 15:18:40 -555.574740 11.559579 BFGS: 65 15:18:40 -557.590787 13.286117 BFGS: 66 15:18:40 -559.540201 14.936415 BFGS: 67 15:18:40 -561.419504 16.456667 BFGS: 68 15:18:40 -563.240676 17.805952 BFGS: 69 15:18:40 -565.039722 19.070124 BFGS: 70 15:18:40 -566.846050 20.318100 BFGS: 71 15:18:40 -568.593449 21.638667 BFGS: 72 15:18:41 -570.124877 22.105633 BFGS: 73 15:18:41 -571.737544 22.693692 BFGS: 74 15:18:41 -573.114240 22.615889 BFGS: 75 15:18:41 -574.499301 22.990731 BFGS: 76 15:18:41 -575.770076 22.831428 BFGS: 77 15:18:41 -577.009172 22.998962 BFGS: 78 15:18:41 -578.218142 22.937023 BFGS: 79 15:18:41 -579.426251 22.898532 BFGS: 80 15:18:41 -580.683967 22.762702 BFGS: 81 15:18:41 -582.042185 22.790661 BFGS: 82 15:18:42 -583.556460 22.485955 BFGS: 83 15:18:42 -585.583646 23.439188 BFGS: 84 15:18:42 -587.626416 24.595643 BFGS: 85 15:18:42 -590.258157 24.576166 BFGS: 86 15:18:42 -593.734054 24.423385 BFGS: 87 15:18:42 -599.321724 24.971395 BFGS: 88 15:18:42 -604.438358 25.032637 BFGS: 89 15:18:42 -608.693509 24.000548 BFGS: 90 15:18:42 -612.307909 23.006550 BFGS: 91 15:18:42 -616.481816 21.916509 BFGS: 92 15:18:43 -620.110569 21.214934 BFGS: 93 15:18:43 -622.582542 20.214691 BFGS: 94 15:18:43 -624.976989 19.922673 BFGS: 95 15:18:43 -627.376851 19.333393 BFGS: 96 15:18:43 -629.820562 18.717345 BFGS: 97 15:18:43 -631.973627 18.299802 BFGS: 98 15:18:43 -634.755716 17.495929 BFGS: 99 15:18:43 -637.486145 16.572904 BFGS: 100 15:18:43 -639.797352 15.562288 BFGS: 101 15:18:44 -642.902289 14.498935 BFGS: 102 15:18:44 -645.913242 13.466253 BFGS: 103 15:18:44 -649.070145 12.378188 BFGS: 104 15:18:44 -652.335938 11.589149 BFGS: 105 15:18:44 -655.661252 10.779023 BFGS: 106 15:18:44 -659.020706 11.582014 BFGS: 107 15:18:44 -662.404589 12.556158 BFGS: 108 15:18:44 -665.779400 13.486325 BFGS: 109 15:18:45 -669.129255 14.285499 BFGS: 110 15:18:45 -672.434003 14.889567 BFGS: 111 15:18:45 -675.709259 15.284550 BFGS: 112 15:18:45 -678.982766 17.040983 BFGS: 113 15:18:45 -682.253080 19.577959 BFGS: 114 15:18:45 -685.486910 22.022611 BFGS: 115 15:18:45 -688.649617 24.379367 BFGS: 116 15:18:45 -691.739996 26.523945 BFGS: 117 15:18:46 -694.755510 28.549452 BFGS: 118 15:18:46 -697.718174 30.227414 BFGS: 119 15:18:46 -700.597871 31.735648 BFGS: 120 15:18:46 -703.399965 32.532949 BFGS: 121 15:18:46 -706.085087 33.222601 BFGS: 122 15:18:46 -708.738980 33.168194 BFGS: 123 15:18:46 -711.375963 33.217497 BFGS: 124 15:18:46 -714.050101 32.793321 BFGS: 125 15:18:47 -716.744616 32.289904 BFGS: 126 15:18:47 -719.485512 31.295538 BFGS: 127 15:18:47 -722.181644 30.046195 BFGS: 128 15:18:47 -724.908194 28.481359 BFGS: 129 15:18:47 -727.403280 26.418893 BFGS: 130 15:18:47 -729.841058 24.460800 BFGS: 131 15:18:47 -732.003015 22.278490 BFGS: 132 15:18:47 -733.965848 20.616989 BFGS: 133 15:18:48 -735.746800 19.000342 BFGS: 134 15:18:48 -737.363719 17.821856 BFGS: 135 15:18:48 -738.965678 16.677559 BFGS: 136 15:18:48 -740.479746 15.657272 BFGS: 137 15:18:48 -742.143120 15.009142 BFGS: 138 15:18:48 -743.808069 14.048184 BFGS: 139 15:18:48 -745.614060 13.450908 BFGS: 140 15:18:48 -747.473438 12.699486 BFGS: 141 15:18:49 -749.376296 13.511727 BFGS: 142 15:18:49 -751.209761 14.010035 BFGS: 143 15:18:49 -752.948630 13.971175 BFGS: 144 15:18:49 -754.449792 13.539256 BFGS: 145 15:18:49 -755.822913 13.053389 BFGS: 146 15:18:49 -757.000298 12.785152 BFGS: 147 15:18:49 -758.140964 12.425030 BFGS: 148 15:18:49 -759.194543 12.067094 BFGS: 149 15:18:50 -760.230365 11.687242 BFGS: 150 15:18:50 -761.233630 11.315846 BFGS: 151 15:18:50 -762.224967 10.945529 BFGS: 152 15:18:50 -763.202162 10.583328 BFGS: 153 15:18:50 -764.171317 10.220177 BFGS: 154 15:18:50 -765.132979 9.864493 BFGS: 155 15:18:50 -766.086656 9.496381 BFGS: 156 15:18:50 -767.035542 9.141938 BFGS: 157 15:18:51 -767.973423 8.757940 BFGS: 158 15:18:51 -768.907407 8.570965 BFGS: 159 15:18:51 -769.827636 8.369517 BFGS: 160 15:18:51 -770.740527 8.289352 BFGS: 161 15:18:51 -771.637007 8.174916 BFGS: 162 15:18:51 -772.517509 8.149777 BFGS: 163 15:18:51 -773.372470 8.140064 BFGS: 164 15:18:51 -774.197555 8.198078 BFGS: 165 15:18:52 -774.998891 8.228325 BFGS: 166 15:18:52 -775.806130 8.206270 BFGS: 167 15:18:52 -776.610612 8.190543 BFGS: 168 15:18:52 -777.420262 8.134718 BFGS: 169 15:18:52 -778.234245 8.101319 BFGS: 170 15:18:52 -779.050712 8.052297 BFGS: 171 15:18:52 -779.872340 8.029455 BFGS: 172 15:18:53 -780.697182 8.008521 BFGS: 173 15:18:53 -781.523298 8.033209 BFGS: 174 15:18:53 -782.348434 8.062899 BFGS: 175 15:18:53 -783.169216 8.142320 BFGS: 176 15:18:53 -783.981880 8.233098 BFGS: 177 15:18:53 -784.780824 8.366749 BFGS: 178 15:18:53 -785.566557 8.493135 BFGS: 179 15:18:53 -786.372621 8.546534 BFGS: 180 15:18:54 -787.174371 8.685123 BFGS: 181 15:18:54 -787.984617 8.769644 BFGS: 182 15:18:54 -788.803970 8.888805 BFGS: 183 15:18:54 -789.633284 9.004648 BFGS: 184 15:18:54 -790.471239 9.151594 BFGS: 185 15:18:54 -791.315698 9.305935 BFGS: 186 15:18:54 -792.166677 9.480593 BFGS: 187 15:18:55 -793.022993 9.651745 BFGS: 188 15:18:55 -793.887826 9.824824 BFGS: 189 15:18:55 -794.762931 9.970091 BFGS: 190 15:18:55 -795.652467 10.103865 BFGS: 191 15:18:55 -796.551060 10.333629 BFGS: 192 15:18:55 -797.460650 10.676401 BFGS: 193 15:18:55 -798.370528 10.965621 BFGS: 194 15:18:56 -799.274573 11.203554 BFGS: 195 15:18:56 -800.167016 11.391456 BFGS: 196 15:18:56 -801.044683 11.530176 BFGS: 197 15:18:56 -801.905728 11.618080 BFGS: 198 15:18:56 -802.752047 11.654564 BFGS: 199 15:18:56 -803.588873 11.645944 BFGS: 200 15:18:56 -804.416722 11.600745 BFGS: 201 15:18:57 -805.238043 11.529694 BFGS: 202 15:18:57 -806.050047 11.438762 BFGS: 203 15:18:57 -806.860345 11.339288 BFGS: 204 15:18:57 -807.662559 11.229962 BFGS: 205 15:18:57 -808.466890 11.122677 BFGS: 206 15:18:57 -809.260176 11.006573 BFGS: 207 15:18:57 -810.056299 10.895058 BFGS: 208 15:18:57 -810.840263 10.777929 BFGS: 209 15:18:58 -811.657157 10.671138 BFGS: 210 15:18:58 -812.455991 10.566437 BFGS: 211 15:18:58 -813.274532 10.470745 BFGS: 212 15:18:58 -814.067358 10.385668 BFGS: 213 15:18:59 -814.932978 10.292223 BFGS: 214 15:18:59 -815.777193 10.211745 BFGS: 215 15:18:59 -816.620694 10.131081 BFGS: 216 15:19:00 -817.462997 10.060356 BFGS: 217 15:19:00 -818.306143 9.998693 BFGS: 218 15:19:00 -819.138200 9.954544 BFGS: 219 15:19:01 -819.938096 9.927507 BFGS: 220 15:19:01 -820.803779 9.938741 BFGS: 221 15:19:01 -821.673966 10.083964 BFGS: 222 15:19:01 -822.536570 10.228600 BFGS: 223 15:19:02 -823.394607 10.375988 BFGS: 224 15:19:02 -824.250909 10.508609 BFGS: 225 15:19:02 -825.102757 10.640647 BFGS: 226 15:19:02 -825.954353 10.737423 BFGS: 227 15:19:03 -826.799869 10.824567 BFGS: 228 15:19:03 -827.646244 10.856208 BFGS: 229 15:19:03 -828.483583 10.864274 BFGS: 230 15:19:03 -829.321418 10.809456 BFGS: 231 15:19:03 -830.149295 10.709912 BFGS: 232 15:19:04 -830.976771 10.549703 BFGS: 233 15:19:04 -831.794267 10.597682 BFGS: 234 15:19:04 -832.597244 10.603292 BFGS: 235 15:19:04 -833.382745 10.689146 BFGS: 236 15:19:05 -834.154746 10.684729 BFGS: 237 15:19:05 -834.914421 10.748134 BFGS: 238 15:19:05 -835.665136 10.740342 BFGS: 239 15:19:06 -836.408471 10.791468 BFGS: 240 15:19:06 -837.147512 10.785000 BFGS: 241 15:19:06 -837.882896 10.827482 BFGS: 242 15:19:07 -838.617244 10.827991 BFGS: 243 15:19:07 -839.350412 10.861982 BFGS: 244 15:19:07 -840.083965 10.879873 BFGS: 245 15:19:08 -840.817923 10.897040 BFGS: 246 15:19:08 -841.552404 10.926090 BFGS: 247 15:19:08 -842.286897 10.940117 BFGS: 248 15:19:09 -843.021521 10.973501 BFGS: 249 15:19:09 -843.756633 10.986506 BFGS: 250 15:19:09 -844.490956 11.021917 BFGS: 251 15:19:10 -845.225276 11.036726 BFGS: 252 15:19:10 -845.958322 11.073438 BFGS: 253 15:19:10 -846.690592 11.089678 BFGS: 254 15:19:11 -847.421544 11.125956 BFGS: 255 15:19:11 -848.151835 11.223713 BFGS: 256 15:19:11 -848.879900 11.431642 BFGS: 257 15:19:11 -849.605569 11.631165 BFGS: 258 15:19:12 -850.328601 11.824053 BFGS: 259 15:19:12 -851.048180 12.011027 BFGS: 260 15:19:12 -851.764845 12.183147 BFGS: 261 15:19:12 -852.477555 12.355367 BFGS: 262 15:19:13 -853.187396 12.513238 BFGS: 263 15:19:13 -853.892385 12.669466 BFGS: 264 15:19:13 -854.593209 12.810436 BFGS: 265 15:19:14 -855.288560 12.951058 BFGS: 266 15:19:14 -855.979754 13.078948 BFGS: 267 15:19:14 -856.663728 13.200742 BFGS: 268 15:19:15 -857.346225 13.310316 BFGS: 269 15:19:15 -858.019525 13.416485 BFGS: 270 15:19:15 -858.692479 13.511481 BFGS: 271 15:19:16 -859.355355 13.601015 BFGS: 272 15:19:16 -860.018775 13.684623 BFGS: 273 15:19:16 -860.675482 13.756947 BFGS: 274 15:19:17 -861.331318 13.831559 BFGS: 275 15:19:17 -861.983435 13.891470 BFGS: 276 15:19:17 -862.636120 13.958095 BFGS: 277 15:19:18 -863.287983 14.004839 BFGS: 278 15:19:18 -863.940954 14.064593 BFGS: 279 15:19:18 -864.594659 14.107587 BFGS: 280 15:19:19 -865.250935 14.155714 BFGS: 281 15:19:19 -865.907111 14.191407 BFGS: 282 15:19:20 -866.564744 14.232909 BFGS: 283 15:19:20 -867.220460 14.257126 BFGS: 284 15:19:20 -867.878029 14.290104 BFGS: 285 15:19:20 -868.530238 14.300752 BFGS: 286 15:19:21 -869.184073 14.313727 BFGS: 287 15:19:21 -869.829963 14.317051 BFGS: 288 15:19:21 -870.473997 14.300225 BFGS: 289 15:19:22 -871.109971 14.401542 BFGS: 290 15:19:22 -871.741318 14.528302 BFGS: 291 15:19:22 -872.365572 14.632890 BFGS: 292 15:19:23 -872.985522 14.718190 BFGS: 293 15:19:23 -873.599601 14.780641 BFGS: 294 15:19:23 -874.210220 14.830607 BFGS: 295 15:19:23 -874.817086 14.858778 BFGS: 296 15:19:24 -875.421965 14.876719 BFGS: 297 15:19:24 -876.023747 14.881088 BFGS: 298 15:19:24 -876.624123 14.879749 BFGS: 299 15:19:24 -877.223005 14.868712 BFGS: 300 15:19:25 -877.821218 14.852490 BFGS: 301 15:19:25 -878.419151 14.831331 BFGS: 302 15:19:25 -879.016960 14.804793 BFGS: 303 15:19:26 -879.614683 14.775971 BFGS: 304 15:19:26 -880.212188 14.739751 BFGS: 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BFGS: 1605 15:25:19 -2193.129064 6.604839 BFGS: 1606 15:25:20 -2193.159005 6.542867 BFGS: 1607 15:25:20 -2193.192978 6.373580 BFGS: 1608 15:25:21 -2193.247276 6.193553 BFGS: 1609 15:25:22 -2193.344787 5.958739 BFGS: 1610 15:25:22 -2193.522549 6.156889 BFGS: 1611 15:25:22 -2193.830545 6.399848 BFGS: 1612 15:25:23 -2194.190366 6.525285 BFGS: 1613 15:25:24 -2194.635542 6.423529 BFGS: 1614 15:25:24 -2195.115436 6.571788 BFGS: 1615 15:25:25 -2195.638902 6.776638 BFGS: 1616 15:25:26 -2196.074761 6.823925 BFGS: 1617 15:25:26 -2196.203258 6.561570 BFGS: 1618 15:25:27 -2196.307416 6.467939 BFGS: 1619 15:25:27 -2196.370000 6.512604 BFGS: 1620 15:25:28 -2196.440067 6.865861 BFGS: 1621 15:25:29 -2196.555365 7.944560 BFGS: 1622 15:25:29 -2196.597745 8.241109 BFGS: 1623 15:25:30 -2196.637492 8.459348 BFGS: 1624 15:25:30 -2196.669867 8.304216 BFGS: 1625 15:25:31 -2196.730125 7.950433 BFGS: 1626 15:25:32 -2196.836385 7.325165 BFGS: 1627 15:25:32 -2197.058069 6.232762 BFGS: 1628 15:25:33 -2197.474964 5.531692 BFGS: 1629 15:25:33 -2198.037849 5.198250 BFGS: 1630 15:25:33 -2198.613723 4.784172 BFGS: 1631 15:25:34 -2199.351069 4.381512 BFGS: 1632 15:25:35 -2200.149739 4.199486 BFGS: 1633 15:25:35 -2201.114362 3.768050 BFGS: 1634 15:25:36 -2201.911704 3.194435 BFGS: 1635 15:25:36 -2202.457483 2.691806 BFGS: 1636 15:25:37 -2202.914753 2.664328 BFGS: 1637 15:25:38 -2203.153029 3.334286 BFGS: 1638 15:25:38 -2203.254248 4.374329 BFGS: 1639 15:25:39 -2203.306412 4.193959 BFGS: 1640 15:25:40 -2203.347775 3.954057 BFGS: 1641 15:25:40 -2203.378744 3.949588 BFGS: 1642 15:25:41 -2203.405784 3.945810 BFGS: 1643 15:25:42 -2203.456877 3.945128 BFGS: 1644 15:25:42 -2203.517179 3.972620 BFGS: 1645 15:25:43 -2203.608313 3.782475 BFGS: 1646 15:25:43 -2203.725978 3.703198 BFGS: 1647 15:25:44 -2203.869967 3.871247 BFGS: 1648 15:25:45 -2204.019592 4.077605 BFGS: 1649 15:25:45 -2204.200466 4.288097 BFGS: 1650 15:25:46 -2204.413812 4.454823 BFGS: 1651 15:25:47 -2204.647251 4.595396 BFGS: 1652 15:25:48 -2204.873468 4.654199 BFGS: 1653 15:25:48 -2205.091684 4.707088 BFGS: 1654 15:25:49 -2205.288758 4.715964 BFGS: 1655 15:25:50 -2205.478485 4.713439 BFGS: 1656 15:25:50 -2205.645699 4.657504 BFGS: 1657 15:25:51 -2205.810404 4.588990 BFGS: 1658 15:25:51 -2205.950831 4.455843 BFGS: 1659 15:25:52 -2206.097595 4.313399 BFGS: 1660 15:25:53 -2206.211947 4.101224 BFGS: 1661 15:25:53 -2206.347106 3.862620 BFGS: 1662 15:25:54 -2206.440917 4.079646 BFGS: 1663 15:25:55 -2206.527849 4.075452 BFGS: 1664 15:25:55 -2206.589500 3.972515 BFGS: 1665 15:25:56 -2206.643062 3.593794 BFGS: 1666 15:25:56 -2206.671806 3.593354 BFGS: 1667 15:25:56 -2206.696118 3.596072 BFGS: 1668 15:25:57 -2206.727242 3.572066 BFGS: 1669 15:25:58 -2206.749698 3.568045 BFGS: 1670 15:25:58 -2206.770882 3.592620 BFGS: 1671 15:25:59 -2206.798050 3.558377 BFGS: 1672 15:25:59 -2206.833470 3.558970 BFGS: 1673 15:26:00 -2206.886652 3.790175 BFGS: 1674 15:26:00 -2206.958623 3.926129 BFGS: 1675 15:26:01 -2207.035595 3.865703 BFGS: 1676 15:26:01 -2207.100322 3.806040 BFGS: 1677 15:26:02 -2207.139797 3.749597 BFGS: 1678 15:26:02 -2207.159168 3.712721 BFGS: 1679 15:26:03 -2207.182244 3.695164 BFGS: 1680 15:26:03 -2207.219163 3.676924 BFGS: 1681 15:26:04 -2207.295437 3.724677 BFGS: 1682 15:26:04 -2207.461850 3.937623 BFGS: 1683 15:26:04 -2207.800560 3.981809 BFGS: 1684 15:26:05 -2208.390792 3.566563 BFGS: 1685 15:26:06 -2209.033780 2.838143 BFGS: 1686 15:26:06 -2209.439287 2.029268 BFGS: 1687 15:26:07 -2209.563591 1.549699 BFGS: 1688 15:26:07 -2209.587071 1.738316 BFGS: 1689 15:26:08 -2209.595868 1.694465 BFGS: 1690 15:26:09 -2209.602505 1.776380 BFGS: 1691 15:26:09 -2209.605368 1.757140 BFGS: 1692 15:26:10 -2209.607736 1.788089 BFGS: 1693 15:26:11 -2209.608792 1.774288 BFGS: 1694 15:26:11 -2209.610135 1.756810 BFGS: 1695 15:26:12 -2209.610730 1.752231 BFGS: 1696 15:26:12 -2209.612268 1.735734 BFGS: 1697 15:26:13 -2209.613795 1.736806 BFGS: 1698 15:26:13 -2209.625445 1.724298 BFGS: 1699 15:26:14 -2209.642264 1.720238 BFGS: 1700 15:26:14 -2209.717604 1.919460 BFGS: 1701 15:26:14 -2209.821926 2.351256 BFGS: 1702 15:26:15 -2209.995523 2.604921 BFGS: 1703 15:26:15 -2210.157004 2.189272 BFGS: 1704 15:26:16 -2210.259432 1.224004 BFGS: 1705 15:26:16 -2210.300103 0.820994 BFGS: 1706 15:26:17 -2210.312142 0.685978 BFGS: 1707 15:26:17 -2210.315418 0.618170 BFGS: 1708 15:26:18 -2210.315959 0.581416 BFGS: 1709 15:26:18 -2210.316036 0.576437 BFGS: 1710 15:26:19 -2210.316077 0.577036 BFGS: 1711 15:26:19 -2210.316100 0.578436 BFGS: 1712 15:26:19 -2210.316113 0.580822 BFGS: 1713 15:26:20 -2210.316119 0.582499 BFGS: 1714 15:26:21 -2210.316122 0.583857 BFGS: 1715 15:26:22 -2210.316124 0.584938 BFGS: 1716 15:26:22 -2210.316124 0.585485 BFGS: 1717 15:26:23 -2210.316125 0.586266 BFGS: 1718 15:26:24 -2210.316125 0.586389 BFGS: 1719 15:26:24 -2210.316125 0.586611 BFGS: 1720 15:26:24 -2210.316125 0.586731 BFGS: 1721 15:26:25 -2210.316125 0.587058 BFGS: 1722 15:26:25 -2210.316125 0.587464 BFGS: 1723 15:26:26 -2210.316126 0.588166 BFGS: 1724 15:26:26 -2210.316128 0.589199 BFGS: 1725 15:26:27 -2210.316134 0.590835 BFGS: 1726 15:26:28 -2210.316148 0.593308 BFGS: 1727 15:26:28 -2210.316184 0.597084 BFGS: 1728 15:26:29 -2210.316279 0.602611 BFGS: 1729 15:26:29 -2210.316523 0.610339 BFGS: 1730 15:26:30 -2210.317154 0.619715 BFGS: 1731 15:26:30 -2210.318754 0.625935 BFGS: 1732 15:26:31 -2210.322226 0.617863 BFGS: 1733 15:26:31 -2210.326137 0.594611 BFGS: 1734 15:26:32 -2210.330485 0.562486 BFGS: 1735 15:26:32 -2210.335128 0.524127 BFGS: 1736 15:26:32 -2210.339895 0.481082 BFGS: 1737 15:26:33 -2210.344612 0.433123 BFGS: 1738 15:26:33 -2210.349123 0.382508 BFGS: 1739 15:26:34 -2210.353290 0.329325 BFGS: 1740 15:26:35 -2210.356993 0.274846 BFGS: 1741 15:26:35 -2210.360134 0.219920 BFGS: 1742 15:26:36 -2210.362634 0.166444 BFGS: 1743 15:26:36 -2210.364415 0.133635 BFGS: 1744 15:26:36 -2210.365414 0.149350 BFGS: 1745 15:26:37 -2210.365617 0.165655 BFGS: 1746 15:26:37 -2210.365623 0.166277 BFGS: 1747 15:26:37 -2210.365648 0.169451 BFGS: 1748 15:26:38 -2210.365658 0.170115 BFGS: 1749 15:26:38 -2210.365699 0.171903 BFGS: 1750 15:26:39 -2210.365774 0.172771 BFGS: 1751 15:26:40 -2210.365980 0.171135 BFGS: 1752 15:26:40 -2210.366424 0.160238 BFGS: 1753 15:26:41 -2210.367234 0.125882 BFGS: 1754 15:26:42 -2210.368127 0.072321 BFGS: 1755 15:26:42 -2210.368644 0.023750 BFGS: 1756 15:26:43 -2210.368734 0.007106 BFGS: 1757 15:26:43 -2210.368739 0.005203 BFGS: 1758 15:26:44 -2210.368739 0.004991 BFGS: 1759 15:26:44 -2210.368739 0.004986 BFGS: 1760 15:26:45 -2210.368739 0.004977 BFGS: 1761 15:26:46 -2210.368739 0.004969 BFGS: 1762 15:26:47 -2210.368739 0.004969 BFGS: 1763 15:26:48 -2210.368739 0.004980 BFGS: 1764 15:26:48 -2210.368739 0.004981 BFGS: 1765 15:26:49 -2210.368739 0.004993 BFGS: 1766 15:26:49 -2210.368739 0.005003 BFGS: 1767 15:26:50 -2210.368739 0.005027 BFGS: 1768 15:26:50 -2210.368739 0.005058 BFGS: 1769 15:26:51 -2210.368739 0.005101 BFGS: 1770 15:26:51 -2210.368739 0.005138 BFGS: 1771 15:26:52 -2210.368740 0.005112 BFGS: 1772 15:26:52 -2210.368740 0.004848 BFGS: 1773 15:26:53 -2210.368741 0.004000 BFGS: 1774 15:26:54 -2210.368742 0.002467 BFGS: 1775 15:26:54 -2210.368743 0.001092 BFGS: 1776 15:26:54 -2210.368743 0.000196 BFGS: 1777 15:26:54 -2210.368743 0.000029 BFGS: 1778 15:26:55 -2210.368743 0.000004 BFGS: 1779 15:26:55 -2210.368743 0.000001 BFGS: 1780 15:26:55 -2210.368743 0.000000 BFGS: 1781 15:26:55 -2210.368743 0.000000 BFGS: 1782 15:26:56 -2210.368743 0.000000 BFGS: 1783 15:26:56 -2210.368743 0.000000 BFGS: 1784 15:26:57 -2210.368743 0.000000 BFGS: 1785 15:26:57 -2210.368743 0.000000 Minimization converged after 1785 steps. Maximum force component: 9.849370783998916e-09 eV/Angstrom Maximum stress component: 4.578849037268116e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.00213988e-01 2.53813417e-01 8.61847242e-01] [7.99786012e-01 2.53813417e-01 1.38152758e-01] [7.00213988e-01 7.53813417e-01 8.61847242e-01] [2.99786012e-01 7.53813417e-01 1.38152758e-01] [2.47743711e-01 9.99966493e-01 1.23821262e-01] [7.52256289e-01 9.99966493e-01 8.76178738e-01] [7.47743711e-01 4.99966493e-01 1.23821262e-01] [2.52256289e-01 4.99966493e-01 8.76178738e-01] [5.99946760e-01 2.58118485e-03 6.66234294e-02] [4.00053240e-01 2.58118485e-03 9.33376571e-01] [9.99467600e-02 5.02581185e-01 6.66234294e-02] [9.00053240e-01 5.02581185e-01 9.33376571e-01] [7.22998337e-01 6.50892519e-01 6.93235247e-01] [2.77001663e-01 6.50892519e-01 3.06764753e-01] [2.22998337e-01 1.50892519e-01 6.93235247e-01] [7.77001663e-01 1.50892519e-01 3.06764753e-01] [4.27115503e-01 9.75709424e-02 1.14295675e-01] [5.72884497e-01 9.75709424e-02 8.85704325e-01] [9.27115503e-01 5.97570942e-01 1.14295675e-01] [7.28844971e-02 5.97570942e-01 8.85704325e-01] [4.78874625e-01 1.83836847e-01 7.19833253e-01] [5.21125375e-01 1.83836847e-01 2.80166747e-01] [9.78874625e-01 6.83836847e-01 7.19833253e-01] [2.11253746e-02 6.83836847e-01 2.80166747e-01] [1.96102546e-01 7.76617052e-01 3.50831595e-01] [8.03897454e-01 7.76617052e-01 6.49168405e-01] [6.96102546e-01 2.76617052e-01 3.50831595e-01] [3.03897454e-01 2.76617052e-01 6.49168405e-01] [4.12948034e-01 5.57543299e-02 7.02992266e-01] [5.87051966e-01 5.57543299e-02 2.97007734e-01] [9.12948034e-01 5.55754330e-01 7.02992266e-01] [8.70519660e-02 5.55754330e-01 2.97007734e-01] [8.48104637e-01 8.81408434e-01 7.94397780e-01] [1.51895363e-01 8.81408434e-01 2.05602220e-01] [3.48104637e-01 3.81408434e-01 7.94397780e-01] [6.51895363e-01 3.81408434e-01 2.05602220e-01] [3.26590287e-01 1.32265806e-01 9.02269571e-01] [6.73409713e-01 1.32265806e-01 9.77304289e-02] [8.26590287e-01 6.32265806e-01 9.02269571e-01] [1.73409713e-01 6.32265806e-01 9.77304289e-02] [8.73571877e-01 6.71864809e-01 4.98088595e-01] [1.26428123e-01 6.71864809e-01 5.01911405e-01] [3.73571877e-01 1.71864809e-01 4.98088595e-01] [6.26428123e-01 1.71864809e-01 5.01911405e-01] [7.04898632e-01 8.77322747e-01 5.07783901e-03] [2.95101368e-01 8.77322747e-01 9.94922161e-01] [2.04898632e-01 3.77322747e-01 5.07783901e-03] [7.95101368e-01 3.77322747e-01 9.94922161e-01] [2.26502412e-19 7.75723069e-01 1.00000000e+00] [5.00000000e-01 2.75723069e-01 1.00000000e+00] [3.13712648e-19 2.15791900e-01 5.00000000e-01] [5.00000000e-01 7.15791900e-01 5.00000000e-01] [9.06656994e-01 7.50386066e-03 1.67292565e-01] [9.33430063e-02 7.50386066e-03 8.32707435e-01] [4.06656994e-01 5.07503861e-01 1.67292565e-01] [5.93343006e-01 5.07503861e-01 8.32707435e-01] [3.59192076e-01 3.30715059e-01 3.61190268e-01] [6.40807924e-01 3.30715059e-01 6.38809732e-01] [8.59192076e-01 8.30715059e-01 3.61190268e-01] [1.40807924e-01 8.30715059e-01 6.38809732e-01] [7.13527759e-01 5.21579031e-01 4.41202023e-01] [2.86472241e-01 5.21579031e-01 5.58797977e-01] [2.13527759e-01 2.15790315e-02 4.41202023e-01] [7.86472241e-01 2.15790315e-02 5.58797977e-01] [6.35677790e-01 6.86818125e-01 1.47157260e-01] [3.64322210e-01 6.86818125e-01 8.52842740e-01] [1.35677790e-01 1.86818125e-01 1.47157260e-01] [8.64322210e-01 1.86818125e-01 8.52842740e-01] [5.20862878e-01 8.86764865e-01 7.33326250e-01] [4.79137122e-01 8.86764865e-01 2.66673750e-01] [2.08628777e-02 3.86764865e-01 7.33326250e-01] [9.79137122e-01 3.86764865e-01 2.66673750e-01]] cellpar = Cell([[4.972343814570361, 8.240273990041453e-19, 0.3380720037151891], [-7.228664020381497e-18, 9.462064657436933, 6.536921072352663e-17], [-0.24855539652575145, 6.141521734654896e-17, 5.3546913544108445]]) forces = [[ 3.69811887e-09 -1.56255773e-09 -2.33034160e-10] [-3.69811887e-09 -1.56255773e-09 2.33034160e-10] [ 3.69811887e-09 -1.56255773e-09 -2.33034160e-10] [-3.69811887e-09 -1.56255773e-09 2.33034160e-10] [-2.21781361e-09 -2.71614961e-09 -2.52314860e-09] [ 2.21781361e-09 -2.71614961e-09 2.52314860e-09] [-2.21781361e-09 -2.71614961e-09 -2.52314860e-09] [ 2.21781361e-09 -2.71614961e-09 2.52314860e-09] [-8.45954928e-10 5.04038820e-09 -9.69056279e-09] [ 8.45954928e-10 5.04038820e-09 9.69056279e-09] [-8.45954928e-10 5.04038820e-09 -9.69056279e-09] [ 8.45954928e-10 5.04038820e-09 9.69056279e-09] [ 3.50006962e-09 3.19224124e-09 9.96478140e-10] [-3.50006962e-09 3.19224124e-09 -9.96478140e-10] [ 3.50006962e-09 3.19224124e-09 9.96478140e-10] [-3.50006962e-09 3.19224124e-09 -9.96478140e-10] [-1.75985255e-09 6.15536869e-09 1.68133376e-09] [ 1.75985255e-09 6.15536869e-09 -1.68133376e-09] [-1.75985255e-09 6.15536869e-09 1.68133376e-09] [ 1.75985255e-09 6.15536869e-09 -1.68133376e-09] [ 1.96042939e-10 -5.67659567e-10 -9.84937078e-09] [-1.96042939e-10 -5.67659567e-10 9.84937078e-09] [ 1.96042939e-10 -5.67659567e-10 -9.84937078e-09] [-1.96042939e-10 -5.67659567e-10 9.84937078e-09] [-3.86402691e-09 3.03438020e-09 -1.35426838e-10] [ 3.86402691e-09 3.03438020e-09 1.35426838e-10] [-3.86402691e-09 3.03438020e-09 -1.35426838e-10] [ 3.86402691e-09 3.03438020e-09 1.35426838e-10] [ 1.43934589e-10 9.67874868e-10 6.59094968e-10] [-1.43934589e-10 9.67874868e-10 -6.59094968e-10] [ 1.43934589e-10 9.67874868e-10 6.59094968e-10] [-1.43934589e-10 9.67874868e-10 -6.59094968e-10] [-2.10633562e-09 1.21608742e-09 1.37512398e-09] [ 2.10633562e-09 1.21608742e-09 -1.37512398e-09] [-2.10633562e-09 1.21608742e-09 1.37512398e-09] [ 2.10633562e-09 1.21608742e-09 -1.37512398e-09] [-4.91175993e-09 -5.22605026e-09 5.03740076e-09] [ 4.91175993e-09 -5.22605026e-09 -5.03740076e-09] [-4.91175993e-09 -5.22605026e-09 5.03740076e-09] [ 4.91175993e-09 -5.22605026e-09 -5.03740076e-09] [ 8.95399285e-10 -3.58581073e-09 2.49913478e-09] [-8.95399285e-10 -3.58581073e-09 -2.49913478e-09] [ 8.95399285e-10 -3.58581073e-09 2.49913478e-09] [-8.95399285e-10 -3.58581073e-09 -2.49913478e-09] [ 2.16155345e-10 -1.10200703e-09 1.00171385e-09] [-2.16155345e-10 -1.10200703e-09 -1.00171385e-09] [ 2.16155345e-10 -1.10200703e-09 1.00171385e-09] [-2.16155345e-10 -1.10200703e-09 -1.00171385e-09] [-4.57021347e-27 5.98224724e-09 4.13286946e-26] [-4.57021347e-27 5.98224724e-09 4.13286946e-26] [ 1.54124785e-27 -2.01743874e-09 -1.39375900e-26] [ 1.54124785e-27 -2.01743874e-09 -1.39375900e-26] [ 9.72437215e-10 -6.56951258e-10 -4.64041376e-09] [-9.72437215e-10 -6.56951258e-10 4.64041376e-09] [ 9.72437215e-10 -6.56951258e-10 -4.64041376e-09] [-9.72437215e-10 -6.56951258e-10 4.64041376e-09] [ 2.14040283e-09 -3.51277272e-09 2.75424923e-09] [-2.14040283e-09 -3.51277272e-09 -2.75424923e-09] [ 2.14040283e-09 -3.51277272e-09 2.75424923e-09] [-2.14040283e-09 -3.51277272e-09 -2.75424923e-09] [ 4.98323985e-10 -1.75298265e-10 1.53315516e-09] [-4.98323985e-10 -1.75298265e-10 -1.53315516e-09] [ 4.98323985e-10 -1.75298265e-10 1.53315516e-09] [-4.98323985e-10 -1.75298265e-10 -1.53315516e-09] [ 4.00201204e-09 -1.96641696e-09 5.48307891e-09] [-4.00201204e-09 -1.96641696e-09 -5.48307891e-09] [ 4.00201204e-09 -1.96641696e-09 5.48307891e-09] [-4.00201204e-09 -1.96641696e-09 -5.48307891e-09] [-1.51168223e-09 -5.17076375e-10 -2.23829835e-09] [ 1.51168223e-09 -5.17076375e-10 2.23829835e-09] [-1.51168223e-09 -5.17076375e-10 -2.23829835e-09] [ 1.51168223e-09 -5.17076375e-10 2.23829835e-09]] stress = [ 1.31248380e-10 -4.57884904e-10 -1.85661655e-11 7.47732099e-26 6.11068855e-11 1.36114791e-26] energy per atom = -30.69956587235413 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0