element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_114_4e_2e Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.5822', '0.44847266', '0.13939213', '0.60833453', '0.0014858048', '0.82033515', '0.18311884', '0.20789', '0.73532794', '0.038575268', '0.82754485', '0.95594491', '0.11922585', '0.83451622', '0.19971779', '0.59751515', '0.72197188', '0.6556643', '0.57590187', '0.49003347'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.13939213 0.60833453 0.0014858 ] [0.82033515 0.18311884 0.20789 ] [0.73532794 0.03857527 0.82754485] [0.95594491 0.11922585 0.83451622] [0.19971779 0.59751515 0.72197188] [0.6556643 0.57590187 0.49003347]] spacegroup = 114 cell = [[11.5822, 0, 0], [0, 11.5822, 0], [0, 0, 5.1943]] ========================================= Step Time Energy fmax BFGS: 0 18:38:06 -256.008587 24.3696 BFGS: 1 18:38:06 -286.817637 21.6173 BFGS: 2 18:38:06 -309.235435 13.4581 BFGS: 3 18:38:06 -319.070985 15.3012 BFGS: 4 18:38:06 -332.237957 6.8815 BFGS: 5 18:38:06 -337.872971 7.0181 BFGS: 6 18:38:06 -341.941275 4.4351 BFGS: 7 18:38:06 -344.852349 4.2523 BFGS: 8 18:38:06 -347.116583 4.9725 BFGS: 9 18:38:06 -349.180238 5.5057 BFGS: 10 18:38:06 -351.202294 5.8971 BFGS: 11 18:38:06 -353.235025 6.2275 BFGS: 12 18:38:06 -355.258974 6.4805 BFGS: 13 18:38:06 -357.262102 6.6769 BFGS: 14 18:38:06 -359.222242 6.8139 BFGS: 15 18:38:06 -361.132728 6.8966 BFGS: 16 18:38:06 -362.997941 6.9385 BFGS: 17 18:38:06 -364.826298 6.9428 BFGS: 18 18:38:06 -366.624830 6.9084 BFGS: 19 18:38:06 -368.394902 6.8434 BFGS: 20 18:38:06 -370.129955 6.7481 BFGS: 21 18:38:06 -371.819514 6.6153 BFGS: 22 18:38:06 -373.456892 6.4489 BFGS: 23 18:38:06 -375.037511 6.3188 BFGS: 24 18:38:06 -376.568229 6.2777 BFGS: 25 18:38:06 -378.063048 6.2267 BFGS: 26 18:38:06 -379.545533 6.1741 BFGS: 27 18:38:06 -381.035684 6.1272 BFGS: 28 18:38:06 -382.544410 6.0808 BFGS: 29 18:38:06 -384.062906 6.0351 BFGS: 30 18:38:06 -385.598209 5.9948 BFGS: 31 18:38:06 -387.148226 5.9560 BFGS: 32 18:38:07 -388.713835 5.9185 BFGS: 33 18:38:07 -390.289987 5.8790 BFGS: 34 18:38:07 -391.878690 5.8510 BFGS: 35 18:38:07 -393.477650 6.0216 BFGS: 36 18:38:07 -395.086392 6.2097 BFGS: 37 18:38:07 -396.701144 6.3845 BFGS: 38 18:38:07 -398.318379 6.5620 BFGS: 39 18:38:07 -399.935474 6.7429 BFGS: 40 18:38:07 -401.547723 6.9397 BFGS: 41 18:38:07 -403.154826 7.1585 BFGS: 42 18:38:07 -404.754785 7.4063 BFGS: 43 18:38:07 -406.343764 7.6924 BFGS: 44 18:38:07 -407.917898 8.0096 BFGS: 45 18:38:07 -409.473715 8.3611 BFGS: 46 18:38:07 -411.008441 8.7402 BFGS: 47 18:38:07 -412.518216 9.1379 BFGS: 48 18:38:07 -414.001071 9.5396 BFGS: 49 18:38:07 -415.459217 9.9435 BFGS: 50 18:38:07 -416.897511 10.3372 BFGS: 51 18:38:07 -418.323361 10.7171 BFGS: 52 18:38:07 -419.748378 11.0737 BFGS: 53 18:38:07 -421.175420 11.4157 BFGS: 54 18:38:07 -422.609421 11.7283 BFGS: 55 18:38:07 -424.061172 12.0232 BFGS: 56 18:38:07 -425.535410 12.2912 BFGS: 57 18:38:07 -426.982072 12.5281 BFGS: 58 18:38:07 -428.481272 12.8738 BFGS: 59 18:38:07 -430.245589 13.2788 BFGS: 60 18:38:07 -432.665042 13.5327 BFGS: 61 18:38:07 -436.262804 13.2193 BFGS: 62 18:38:07 -441.073730 12.9287 BFGS: 63 18:38:07 -446.844869 11.9863 BFGS: 64 18:38:07 -452.468473 12.0637 BFGS: 65 18:38:07 -459.286683 12.3271 BFGS: 66 18:38:08 -465.793083 13.3156 BFGS: 67 18:38:08 -469.857616 14.0610 BFGS: 68 18:38:08 -471.951106 14.0602 BFGS: 69 18:38:08 -473.702273 13.7521 BFGS: 70 18:38:08 -475.317030 13.3053 BFGS: 71 18:38:08 -476.830230 12.8169 BFGS: 72 18:38:08 -478.267178 12.2969 BFGS: 73 18:38:08 -479.643556 11.7592 BFGS: 74 18:38:08 -480.974747 11.1950 BFGS: 75 18:38:08 -482.271826 10.6081 BFGS: 76 18:38:08 -483.545204 9.9973 BFGS: 77 18:38:08 -484.802653 9.3713 BFGS: 78 18:38:08 -486.051949 8.7237 BFGS: 79 18:38:08 -487.297695 8.0613 BFGS: 80 18:38:08 -488.543212 7.3901 BFGS: 81 18:38:08 -489.790895 6.7633 BFGS: 82 18:38:08 -491.042128 6.5875 BFGS: 83 18:38:08 -492.297413 6.4305 BFGS: 84 18:38:08 -493.556818 6.2973 BFGS: 85 18:38:08 -494.819761 6.1933 BFGS: 86 18:38:08 -496.087048 6.1267 BFGS: 87 18:38:08 -497.356793 6.0976 BFGS: 88 18:38:08 -498.628684 6.6979 BFGS: 89 18:38:08 -499.903781 7.4972 BFGS: 90 18:38:08 -501.176604 8.3827 BFGS: 91 18:38:08 -502.447497 9.3463 BFGS: 92 18:38:08 -503.715957 10.3778 BFGS: 93 18:38:08 -504.982304 11.4765 BFGS: 94 18:38:08 -506.246303 12.6288 BFGS: 95 18:38:08 -507.507107 13.8368 BFGS: 96 18:38:08 -508.764435 15.0755 BFGS: 97 18:38:09 -510.016232 16.3595 BFGS: 98 18:38:09 -511.264064 17.6333 BFGS: 99 18:38:09 -512.506933 18.9421 BFGS: 100 18:38:09 -513.722206 20.1442 BFGS: 101 18:38:09 -514.896562 21.2961 BFGS: 102 18:38:09 -516.026686 22.3471 BFGS: 103 18:38:09 -517.137241 23.3270 BFGS: 104 18:38:09 -518.246939 24.2700 BFGS: 105 18:38:09 -519.393934 25.1909 BFGS: 106 18:38:09 -520.630569 26.1197 BFGS: 107 18:38:09 -521.927573 27.0201 BFGS: 108 18:38:09 -523.247404 27.8274 BFGS: 109 18:38:09 -524.569945 28.5952 BFGS: 110 18:38:09 -525.873131 29.6540 BFGS: 111 18:38:09 -527.153790 30.4937 BFGS: 112 18:38:09 -528.427047 31.1538 BFGS: 113 18:38:09 -529.719326 31.6923 BFGS: 114 18:38:09 -531.039356 32.1572 BFGS: 115 18:38:09 -532.340899 32.6172 BFGS: 116 18:38:09 -533.643988 33.0406 BFGS: 117 18:38:09 -534.971254 33.3338 BFGS: 118 18:38:09 -536.338689 33.5226 BFGS: 119 18:38:09 -537.773838 33.5741 BFGS: 120 18:38:09 -539.295644 33.5174 BFGS: 121 18:38:09 -540.937694 33.3393 BFGS: 122 18:38:09 -542.722684 33.0598 BFGS: 123 18:38:09 -544.677751 32.6600 BFGS: 124 18:38:09 -546.821416 32.1573 BFGS: 125 18:38:10 -549.170556 31.5464 BFGS: 126 18:38:10 -551.738384 30.8302 BFGS: 127 18:38:10 -554.533358 30.0161 BFGS: 128 18:38:10 -557.564764 29.1181 BFGS: 129 18:38:10 -560.840593 28.1364 BFGS: 130 18:38:10 -564.226190 27.1367 BFGS: 131 18:38:10 -567.624997 26.1355 BFGS: 132 18:38:10 -571.040012 25.1656 BFGS: 133 18:38:10 -574.515872 24.1876 BFGS: 134 18:38:10 -578.086151 23.5172 BFGS: 135 18:38:10 -581.784705 23.2428 BFGS: 136 18:38:10 -585.656342 22.9387 BFGS: 137 18:38:10 -589.719418 22.6159 BFGS: 138 18:38:10 -593.946070 22.2801 BFGS: 139 18:38:10 -598.268080 21.9442 BFGS: 140 18:38:10 -602.549758 21.6361 BFGS: 141 18:38:10 -606.539142 21.4319 BFGS: 142 18:38:10 -610.486563 21.2143 BFGS: 143 18:38:10 -615.514589 20.8467 BFGS: 144 18:38:10 -621.226508 20.4819 BFGS: 145 18:38:10 -625.765412 20.3094 BFGS: 146 18:38:10 -629.366035 20.1410 BFGS: 147 18:38:10 -632.492482 19.9636 BFGS: 148 18:38:10 -635.390929 19.7164 BFGS: 149 18:38:10 -638.195794 19.4324 BFGS: 150 18:38:10 -640.940125 19.0542 BFGS: 151 18:38:10 -643.659361 18.6129 BFGS: 152 18:38:11 -646.334174 18.0375 BFGS: 153 18:38:11 -648.964187 17.3724 BFGS: 154 18:38:11 -651.476639 16.6510 BFGS: 155 18:38:11 -653.842227 16.5159 BFGS: 156 18:38:11 -656.019383 16.3429 BFGS: 157 18:38:11 -658.058711 16.0741 BFGS: 158 18:38:11 -659.961570 16.2316 BFGS: 159 18:38:11 -661.774484 16.2799 BFGS: 160 18:38:11 -663.502431 16.4781 BFGS: 161 18:38:11 -665.192280 16.5923 BFGS: 162 18:38:11 -666.841606 16.8569 BFGS: 163 18:38:11 -668.487435 17.0442 BFGS: 164 18:38:11 -670.126672 17.3676 BFGS: 165 18:38:11 -671.783510 17.6147 BFGS: 166 18:38:11 -673.447853 17.9490 BFGS: 167 18:38:11 -675.127115 18.2164 BFGS: 168 18:38:11 -676.806568 18.5343 BFGS: 169 18:38:11 -678.482764 18.7734 BFGS: 170 18:38:11 -680.138608 19.0269 BFGS: 171 18:38:11 -681.766110 19.1785 BFGS: 172 18:38:11 -683.355542 19.3131 BFGS: 173 18:38:11 -684.908783 19.3338 BFGS: 174 18:38:11 -686.424674 19.3239 BFGS: 175 18:38:11 -687.915860 19.1974 BFGS: 176 18:38:11 -689.356103 19.0451 BFGS: 177 18:38:11 -690.732609 18.7955 BFGS: 178 18:38:12 -692.071232 18.5250 BFGS: 179 18:38:12 -693.401896 18.1748 BFGS: 180 18:38:12 -694.737577 17.8081 BFGS: 181 18:38:12 -696.102679 17.5806 BFGS: 182 18:38:12 -697.504234 17.6037 BFGS: 183 18:38:12 -698.966732 17.4742 BFGS: 184 18:38:12 -700.415370 17.3162 BFGS: 185 18:38:12 -701.838676 17.0071 BFGS: 186 18:38:12 -703.226055 16.7033 BFGS: 187 18:38:12 -704.581428 16.2518 BFGS: 188 18:38:12 -705.900342 15.8425 BFGS: 189 18:38:12 -707.200992 15.2972 BFGS: 190 18:38:12 -708.466143 14.9456 BFGS: 191 18:38:12 -709.734600 14.9151 BFGS: 192 18:38:12 -710.959203 14.8496 BFGS: 193 18:38:12 -712.221062 14.7829 BFGS: 194 18:38:12 -713.406443 14.6682 BFGS: 195 18:38:12 -714.670741 14.5716 BFGS: 196 18:38:12 -715.870774 14.4247 BFGS: 197 18:38:12 -717.008693 14.2379 BFGS: 198 18:38:12 -718.331114 14.1092 BFGS: 199 18:38:12 -719.663379 13.9681 BFGS: 200 18:38:12 -721.006968 13.8194 BFGS: 201 18:38:12 -722.353361 13.6604 BFGS: 202 18:38:12 -723.695214 13.4892 BFGS: 203 18:38:13 -725.032327 13.3407 BFGS: 204 18:38:13 -726.356705 13.2864 BFGS: 205 18:38:13 -727.673141 13.2343 BFGS: 206 18:38:13 -728.972942 13.1785 BFGS: 207 18:38:13 -730.263138 13.1234 BFGS: 208 18:38:13 -731.540054 13.0682 BFGS: 209 18:38:13 -732.806689 13.0160 BFGS: 210 18:38:13 -734.063935 12.9573 BFGS: 211 18:38:13 -735.315413 12.8975 BFGS: 212 18:38:13 -736.555643 12.8371 BFGS: 213 18:38:13 -737.788085 12.7766 BFGS: 214 18:38:13 -739.008137 12.7719 BFGS: 215 18:38:13 -740.216324 12.8995 BFGS: 216 18:38:13 -741.411798 13.0111 BFGS: 217 18:38:13 -742.593856 13.1006 BFGS: 218 18:38:13 -743.766521 13.1664 BFGS: 219 18:38:13 -744.923264 13.2164 BFGS: 220 18:38:13 -746.067990 13.2390 BFGS: 221 18:38:13 -747.200362 13.2475 BFGS: 222 18:38:13 -748.320742 13.2296 BFGS: 223 18:38:13 -749.435639 13.1827 BFGS: 224 18:38:13 -750.534894 13.1233 BFGS: 225 18:38:13 -751.626771 13.0405 BFGS: 226 18:38:14 -752.715240 12.9376 BFGS: 227 18:38:14 -753.800481 12.8123 BFGS: 228 18:38:14 -754.880287 12.6683 BFGS: 229 18:38:14 -755.955169 12.5016 BFGS: 230 18:38:14 -757.029815 12.3195 BFGS: 231 18:38:14 -758.101468 12.1177 BFGS: 232 18:38:14 -759.170357 11.9025 BFGS: 233 18:38:14 -760.242651 11.6632 BFGS: 234 18:38:14 -761.308381 11.4210 BFGS: 235 18:38:14 -762.380030 11.3065 BFGS: 236 18:38:14 -763.442135 11.3113 BFGS: 237 18:38:14 -764.510108 11.3270 BFGS: 238 18:38:14 -765.572558 11.2908 BFGS: 239 18:38:14 -766.643858 11.2933 BFGS: 240 18:38:14 -767.707141 11.2328 BFGS: 241 18:38:14 -768.779750 11.2174 BFGS: 242 18:38:14 -769.844539 11.1510 BFGS: 243 18:38:14 -770.917932 11.1174 BFGS: 244 18:38:14 -771.986944 11.0451 BFGS: 245 18:38:14 -773.064841 11.0031 BFGS: 246 18:38:14 -774.136406 11.2605 BFGS: 247 18:38:15 -775.215385 11.6956 BFGS: 248 18:38:15 -776.287700 12.1343 BFGS: 249 18:38:15 -777.369607 12.5743 BFGS: 250 18:38:15 -778.451940 13.0160 BFGS: 251 18:38:15 -779.542527 13.4543 BFGS: 252 18:38:15 -780.634355 13.8919 BFGS: 253 18:38:15 -781.736178 14.3220 BFGS: 254 18:38:15 -782.840613 14.7395 BFGS: 255 18:38:15 -783.960283 15.1357 BFGS: 256 18:38:15 -785.079226 15.5242 BFGS: 257 18:38:15 -786.222399 15.8754 BFGS: 258 18:38:15 -787.362671 16.2188 BFGS: 259 18:38:15 -788.530045 16.5124 BFGS: 260 18:38:15 -789.695344 16.7962 BFGS: 261 18:38:15 -790.894945 17.0156 BFGS: 262 18:38:15 -792.083868 17.2251 BFGS: 263 18:38:15 -793.319222 17.3500 BFGS: 264 18:38:15 -794.531670 17.4804 BFGS: 265 18:38:15 -795.812730 17.4877 BFGS: 266 18:38:15 -797.051959 17.5376 BFGS: 267 18:38:15 -798.377546 17.4324 BFGS: 268 18:38:16 -799.641773 17.4030 BFGS: 269 18:38:16 -800.995198 17.2118 BFGS: 270 18:38:16 -802.289145 17.0976 BFGS: 271 18:38:16 -803.657170 16.8490 BFGS: 272 18:38:16 -804.979943 16.6608 BFGS: 273 18:38:16 -806.353858 16.3758 BFGS: 274 18:38:16 -807.700713 16.1265 BFGS: 275 18:38:16 -809.080096 15.8271 BFGS: 276 18:38:16 -810.440318 15.5460 BFGS: 277 18:38:16 -811.824317 15.2263 BFGS: 278 18:38:16 -813.198986 14.9249 BFGS: 279 18:38:16 -814.594045 14.6058 BFGS: 280 18:38:16 -815.985835 14.5340 BFGS: 281 18:38:16 -817.390573 14.9395 BFGS: 282 18:38:16 -818.795742 15.3715 BFGS: 283 18:38:16 -820.172756 15.8735 BFGS: 284 18:38:16 -821.549188 16.4057 BFGS: 285 18:38:16 -822.936924 16.9561 BFGS: 286 18:38:16 -824.332767 17.5530 BFGS: 287 18:38:16 -825.753687 18.2036 BFGS: 288 18:38:17 -827.202579 18.9191 BFGS: 289 18:38:17 -828.525026 19.6173 BFGS: 290 18:38:17 -829.699432 20.2392 BFGS: 291 18:38:17 -830.748193 20.7226 BFGS: 292 18:38:17 -831.808751 21.2333 BFGS: 293 18:38:17 -832.817088 21.6363 BFGS: 294 18:38:17 -833.849078 22.0695 BFGS: 295 18:38:17 -834.856802 22.4699 BFGS: 296 18:38:17 -835.872407 22.8610 BFGS: 297 18:38:17 -836.878698 23.2463 BFGS: 298 18:38:17 -837.876832 23.6166 BFGS: 299 18:38:17 -838.868248 23.9711 BFGS: 300 18:38:17 -839.858337 24.3146 BFGS: 301 18:38:17 -840.841644 24.6452 BFGS: 302 18:38:17 -841.818472 24.9635 BFGS: 303 18:38:17 -842.772280 25.2897 BFGS: 304 18:38:17 -843.731631 25.5344 BFGS: 305 18:38:17 -844.680697 25.8607 BFGS: 306 18:38:18 -845.643771 26.0505 BFGS: 307 18:38:18 -846.614216 26.3111 BFGS: 308 18:38:18 -847.572407 26.5297 BFGS: 309 18:38:18 -848.515304 26.7579 BFGS: 310 18:38:18 -849.474921 26.9325 BFGS: 311 18:38:18 -850.423468 27.1368 BFGS: 312 18:38:18 -851.370310 27.3070 BFGS: 313 18:38:18 -852.311986 27.4797 BFGS: 314 18:38:18 -853.257944 27.6307 BFGS: 315 18:38:18 -854.184389 27.8007 BFGS: 316 18:38:18 -855.191681 27.8707 BFGS: 317 18:38:18 -856.136020 28.0351 BFGS: 318 18:38:18 -857.285776 28.0308 BFGS: 319 18:38:18 -858.548922 27.8075 BFGS: 320 18:38:18 -860.194787 27.9492 BFGS: 321 18:38:18 -862.012415 27.8033 BFGS: 322 18:38:18 -863.521672 27.7420 BFGS: 323 18:38:18 -865.877808 27.6632 BFGS: 324 18:38:19 -867.953458 27.4094 BFGS: 325 18:38:19 -869.962029 27.2398 BFGS: 326 18:38:19 -872.358229 26.9967 BFGS: 327 18:38:19 -874.583833 26.7175 BFGS: 328 18:38:19 -876.776675 26.4745 BFGS: 329 18:38:19 -879.176749 26.2155 BFGS: 330 18:38:19 -881.507402 25.9121 BFGS: 331 18:38:19 -883.521365 25.6091 BFGS: 332 18:38:19 -885.280258 24.4343 BFGS: 333 18:38:19 -887.852816 24.3201 BFGS: 334 18:38:19 -890.607021 24.1275 BFGS: 335 18:38:19 -893.357751 24.0057 BFGS: 336 18:38:19 -895.903326 24.0707 BFGS: 337 18:38:19 -899.523358 22.8948 BFGS: 338 18:38:19 -901.557429 23.0949 BFGS: 339 18:38:19 -903.323812 23.2617 BFGS: 340 18:38:19 -904.990821 23.4173 BFGS: 341 18:38:19 -906.593774 23.5624 BFGS: 342 18:38:19 -908.097550 23.6779 BFGS: 343 18:38:20 -909.568045 23.7849 BFGS: 344 18:38:20 -910.968327 23.8666 BFGS: 345 18:38:20 -912.358072 23.9458 BFGS: 346 18:38:20 -913.678446 23.9896 BFGS: 347 18:38:20 -915.000748 24.0366 BFGS: 348 18:38:20 -916.281258 24.0555 BFGS: 349 18:38:20 -917.550375 24.0696 BFGS: 350 18:38:20 -918.791366 24.0584 BFGS: 351 18:38:20 -920.032293 24.0439 BFGS: 352 18:38:20 -921.234024 24.0028 BFGS: 353 18:38:20 -922.465708 23.9681 BFGS: 354 18:38:20 -923.614699 23.8769 BFGS: 355 18:38:20 -924.890111 23.8495 BFGS: 356 18:38:20 -925.961875 23.6971 BFGS: 357 18:38:20 -927.242483 23.6502 BFGS: 358 18:38:20 -928.343288 23.4935 BFGS: 359 18:38:20 -929.545713 23.3771 BFGS: 360 18:38:20 -930.675970 23.2123 BFGS: 361 18:38:21 -931.851537 23.0543 BFGS: 362 18:38:21 -932.986981 22.8653 BFGS: 363 18:38:21 -934.170739 22.6803 BFGS: 364 18:38:21 -935.312401 22.4626 BFGS: 365 18:38:21 -936.495758 22.2455 BFGS: 366 18:38:21 -937.646759 22.0008 BFGS: 367 18:38:21 -938.845310 21.7602 BFGS: 368 18:38:21 -940.001090 21.4894 BFGS: 369 18:38:21 -941.228497 21.2254 BFGS: 370 18:38:21 -942.397931 20.9318 BFGS: 371 18:38:21 -943.682929 20.6506 BFGS: 372 18:38:21 -944.863350 20.3391 BFGS: 373 18:38:21 -946.225538 20.0499 BFGS: 374 18:38:21 -947.428791 19.7336 BFGS: 375 18:38:21 -948.853735 19.4413 BFGS: 376 18:38:21 -950.136116 19.1419 BFGS: 377 18:38:21 -951.609249 18.8603 BFGS: 378 18:38:22 -953.017915 18.5888 BFGS: 379 18:38:22 -954.581019 18.3393 BFGS: 380 18:38:22 -956.142327 18.1144 BFGS: 381 18:38:22 -957.838105 17.9141 BFGS: 382 18:38:22 -959.565807 17.7488 BFGS: 383 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686 18:38:43 -1394.741747 3.5604 BFGS: 687 18:38:43 -1394.741859 3.5586 BFGS: 688 18:38:43 -1394.741879 3.5597 BFGS: 689 18:38:43 -1394.741897 3.5623 BFGS: 690 18:38:43 -1394.741911 3.5641 BFGS: 691 18:38:43 -1394.741968 3.5705 BFGS: 692 18:38:44 -1394.742084 3.5791 BFGS: 693 18:38:44 -1394.742401 3.5945 BFGS: 694 18:38:44 -1394.743189 3.6181 BFGS: 695 18:38:44 -1394.745250 3.6561 BFGS: 696 18:38:44 -1394.750571 3.7151 BFGS: 697 18:38:44 -1394.764448 3.8051 BFGS: 698 18:38:44 -1394.800410 3.9340 BFGS: 699 18:38:44 -1394.889725 4.1401 BFGS: 700 18:38:44 -1395.078984 4.3121 BFGS: 701 18:38:44 -1395.290113 4.3807 BFGS: 702 18:38:44 -1395.526418 4.3931 BFGS: 703 18:38:44 -1395.779844 4.3734 BFGS: 704 18:38:44 -1396.045412 4.3439 BFGS: 705 18:38:45 -1396.319334 4.3135 BFGS: 706 18:38:45 -1396.598137 4.2922 BFGS: 707 18:38:45 -1396.881279 4.2783 BFGS: 708 18:38:45 -1397.164395 4.2611 BFGS: 709 18:38:45 -1397.448069 4.2524 BFGS: 710 18:38:45 -1397.741542 4.2341 BFGS: 711 18:38:45 -1398.047217 4.2130 BFGS: 712 18:38:45 -1398.366270 4.1844 BFGS: 713 18:38:45 -1398.692011 4.1514 BFGS: 714 18:38:45 -1399.027919 4.1165 BFGS: 715 18:38:45 -1399.373455 4.0775 BFGS: 716 18:38:45 -1399.726702 4.0386 BFGS: 717 18:38:45 -1400.082279 4.0002 BFGS: 718 18:38:46 -1400.440585 3.9676 BFGS: 719 18:38:46 -1400.799185 3.9345 BFGS: 720 18:38:46 -1401.144150 3.9069 BFGS: 721 18:38:46 -1401.463197 3.8750 BFGS: 722 18:38:46 -1402.087023 4.2454 BFGS: 723 18:38:46 -1402.487566 4.3769 BFGS: 724 18:38:46 -1402.867096 4.4913 BFGS: 725 18:38:46 -1403.241511 4.5927 BFGS: 726 18:38:46 -1403.612373 4.6917 BFGS: 727 18:38:46 -1403.986313 4.7769 BFGS: 728 18:38:46 -1404.356947 4.8641 BFGS: 729 18:38:46 -1404.732533 4.9283 BFGS: 730 18:38:46 -1405.107803 5.0051 BFGS: 731 18:38:47 -1405.493856 5.0531 BFGS: 732 18:38:47 -1405.876901 5.1135 BFGS: 733 18:38:47 -1406.274875 5.1538 BFGS: 734 18:38:47 -1406.670598 5.2115 BFGS: 735 18:38:47 -1407.079466 5.2460 BFGS: 736 18:38:47 -1407.485810 5.2966 BFGS: 737 18:38:47 -1407.895847 5.3262 BFGS: 738 18:38:47 -1408.306566 5.3713 BFGS: 739 18:38:47 -1408.716685 5.3875 BFGS: 740 18:38:47 -1409.115276 5.4174 BFGS: 741 18:38:47 -1409.512431 5.4094 BFGS: 742 18:38:47 -1409.891263 5.4085 BFGS: 743 18:38:47 -1410.261225 5.3513 BFGS: 744 18:38:48 -1410.611500 5.3135 BFGS: 745 18:38:48 -1410.953375 5.2130 BFGS: 746 18:38:48 -1411.274616 5.1417 BFGS: 747 18:38:48 -1411.588704 5.0246 BFGS: 748 18:38:48 -1411.884516 4.9329 BFGS: 749 18:38:48 -1412.175845 4.8514 BFGS: 750 18:38:48 -1412.452246 4.8705 BFGS: 751 18:38:48 -1412.727697 4.9261 BFGS: 752 18:38:48 -1412.993407 4.9614 BFGS: 753 18:38:48 -1413.259771 5.0119 BFGS: 754 18:38:48 -1413.521291 5.0540 BFGS: 755 18:38:48 -1413.784939 5.0998 BFGS: 756 18:38:49 -1414.047682 5.1457 BFGS: 757 18:38:49 -1414.318777 5.2027 BFGS: 758 18:38:49 -1414.586903 5.2366 BFGS: 759 18:38:49 -1414.836298 5.2552 BFGS: 760 18:38:49 -1415.157566 5.2593 BFGS: 761 18:38:49 -1415.462081 5.3923 BFGS: 762 18:38:49 -1415.760171 5.5603 BFGS: 763 18:38:49 -1416.071228 5.6816 BFGS: 764 18:38:49 -1416.427796 5.8520 BFGS: 765 18:38:49 -1416.841997 5.6139 BFGS: 766 18:38:49 -1417.253251 5.1937 BFGS: 767 18:38:49 -1417.750202 5.5383 BFGS: 768 18:38:49 -1418.253524 5.7940 BFGS: 769 18:38:50 -1418.736123 6.3544 BFGS: 770 18:38:50 -1419.453266 5.5644 BFGS: 771 18:38:50 -1420.131021 5.1083 BFGS: 772 18:38:50 -1420.800793 4.4782 BFGS: 773 18:38:50 -1421.182760 7.9593 BFGS: 774 18:38:50 -1422.443364 8.0154 BFGS: 775 18:38:50 -1423.719514 8.0586 BFGS: 776 18:38:50 -1424.993421 8.1146 BFGS: 777 18:38:50 -1426.272026 8.1620 BFGS: 778 18:38:50 -1427.546307 8.1833 BFGS: 779 18:38:50 -1428.813450 8.1816 BFGS: 780 18:38:50 -1430.064389 8.1487 BFGS: 781 18:38:51 -1431.291844 8.0779 BFGS: 782 18:38:51 -1432.490285 7.9593 BFGS: 783 18:38:51 -1433.645023 7.7924 BFGS: 784 18:38:51 -1434.749875 7.5681 BFGS: 785 18:38:51 -1435.786660 8.0459 BFGS: 786 18:38:51 -1436.751968 8.4970 BFGS: 787 18:38:51 -1437.615048 8.8350 BFGS: 788 18:38:51 -1438.394455 9.1364 BFGS: 789 18:38:51 -1439.022869 9.2677 BFGS: 790 18:38:51 -1439.585273 9.5604 BFGS: 791 18:38:51 -1439.963131 9.6942 BFGS: 792 18:38:51 -1440.353941 9.8628 BFGS: 793 18:38:51 -1440.693148 10.1969 BFGS: 794 18:38:52 -1441.257562 10.6128 BFGS: 795 18:38:52 -1441.650222 10.9412 BFGS: 796 18:38:52 -1441.876029 10.8002 BFGS: 797 18:38:52 -1442.087998 10.7035 BFGS: 798 18:38:52 -1442.275404 10.5365 BFGS: 799 18:38:52 -1442.439510 10.4174 BFGS: 800 18:38:52 -1442.563245 10.3091 BFGS: 801 18:38:52 -1442.627524 10.3858 BFGS: 802 18:38:52 -1442.683685 10.5085 BFGS: 803 18:38:52 -1442.704068 10.5752 BFGS: 804 18:38:52 -1442.715628 10.5682 BFGS: 805 18:38:53 -1442.725627 10.4976 BFGS: 806 18:38:53 -1442.731275 10.4239 BFGS: 807 18:38:53 -1442.735522 10.3411 BFGS: 808 18:38:53 -1442.738058 10.3011 BFGS: 809 18:38:53 -1442.740249 10.2835 BFGS: 810 18:38:53 -1442.741626 10.2900 BFGS: 811 18:38:53 -1442.742712 10.3051 BFGS: 812 18:38:53 -1442.743438 10.3120 BFGS: 813 18:38:53 -1442.744045 10.3073 BFGS: 814 18:38:53 -1442.744461 10.2907 BFGS: 815 18:38:53 -1442.744739 10.2705 BFGS: 816 18:38:53 -1442.744899 10.2558 BFGS: 817 18:38:53 -1442.745001 10.2482 BFGS: 818 18:38:54 -1442.745061 10.2474 BFGS: 819 18:38:54 -1442.745097 10.2511 BFGS: 820 18:38:54 -1442.745116 10.2557 BFGS: 821 18:38:54 -1442.745126 10.2597 BFGS: 822 18:38:54 -1442.745131 10.2630 BFGS: 823 18:38:54 -1442.745133 10.2623 BFGS: 824 18:38:54 -1442.745141 10.2602 BFGS: 825 18:38:54 -1442.745148 10.2590 BFGS: 826 18:38:54 -1442.745178 10.2559 BFGS: 827 18:38:54 -1442.745243 10.2498 BFGS: 828 18:38:54 -1442.745356 10.2459 BFGS: 829 18:38:54 -1442.746150 10.2265 BFGS: 830 18:38:54 -1442.747689 10.2005 BFGS: 831 18:38:55 -1442.752193 10.1455 BFGS: 832 18:38:55 -1442.763382 10.0443 BFGS: 833 18:38:55 -1442.792811 9.8357 BFGS: 834 18:38:55 -1442.867263 9.3991 BFGS: 835 18:38:55 -1443.049823 8.4626 BFGS: 836 18:38:55 -1443.453584 6.5717 BFGS: 837 18:38:55 -1443.866515 4.9770 BFGS: 838 18:38:55 -1444.267235 3.9823 BFGS: 839 18:38:55 -1444.644709 3.2384 BFGS: 840 18:38:55 -1444.970338 2.3736 BFGS: 841 18:38:55 -1445.207587 1.3938 BFGS: 842 18:38:55 -1445.320260 0.2391 BFGS: 843 18:38:55 -1445.323205 0.1228 BFGS: 844 18:38:56 -1445.323589 0.0242 BFGS: 845 18:38:56 -1445.323608 0.0060 BFGS: 846 18:38:56 -1445.323610 0.0015 BFGS: 847 18:38:56 -1445.323610 0.0005 BFGS: 848 18:38:56 -1445.323610 0.0001 BFGS: 849 18:38:56 -1445.323610 0.0000 BFGS: 850 18:38:56 -1445.323610 0.0000 BFGS: 851 18:38:56 -1445.323610 0.0000 BFGS: 852 18:38:56 -1445.323610 0.0000 BFGS: 853 18:38:56 -1445.323610 0.0000 BFGS: 854 18:38:56 -1445.323610 0.0000 BFGS: 855 18:38:56 -1445.323610 0.0000 BFGS: 856 18:38:56 -1445.323610 0.0000 Minimization converged after 856 steps. Maximum force component: 1.0266497557692894e-08 eV/Angstrom Maximum stress component: 7.298732440405962e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.27716719e-01 7.91868837e-01 7.50000000e-01] [7.72283281e-01 2.08131163e-01 7.50000000e-01] [7.91868837e-01 7.72283281e-01 2.50000000e-01] [2.08131163e-01 2.27716719e-01 2.50000000e-01] [2.72283281e-01 2.91868837e-01 7.50000000e-01] [7.27716719e-01 7.08131163e-01 7.50000000e-01] [7.08131163e-01 2.72283281e-01 2.50000000e-01] [2.91868837e-01 7.27716719e-01 2.50000000e-01] [6.47175477e-01 1.47175477e-01 2.37756227e-12] [3.52824523e-01 8.52824523e-01 2.37755690e-12] [1.47175477e-01 3.52824523e-01 1.00000000e+00] [8.52824523e-01 6.47175477e-01 1.00000000e+00] [8.52824523e-01 6.47175477e-01 5.00000000e-01] [1.47175477e-01 3.52824523e-01 5.00000000e-01] [3.52824523e-01 8.52824523e-01 5.00000000e-01] [6.47175477e-01 1.47175477e-01 5.00000000e-01] [5.72772374e-01 2.70078218e-02 7.50000000e-01] [4.27227626e-01 9.72992178e-01 7.50000000e-01] [2.70078218e-02 4.27227626e-01 2.50000000e-01] [9.72992178e-01 5.72772374e-01 2.50000000e-01] [9.27227626e-01 5.27007822e-01 7.50000000e-01] [7.27723736e-02 4.72992178e-01 7.50000000e-01] [4.72992178e-01 9.27227626e-01 2.50000000e-01] [5.27007822e-01 7.27723736e-02 2.50000000e-01] [1.45594313e-01 2.08248360e-01 7.50000000e-01] [8.54405687e-01 7.91751640e-01 7.50000000e-01] [2.08248360e-01 8.54405687e-01 2.50000000e-01] [7.91751640e-01 1.45594313e-01 2.50000000e-01] [3.54405687e-01 7.08248360e-01 7.50000000e-01] [6.45594313e-01 2.91751640e-01 7.50000000e-01] [2.91751640e-01 3.54405687e-01 2.50000000e-01] [7.08248360e-01 6.45594313e-01 2.50000000e-01] [1.89354079e-01 5.50820871e-01 2.50000000e-01] [8.10645921e-01 4.49179129e-01 2.50000000e-01] [5.50820871e-01 8.10645921e-01 7.50000000e-01] [4.49179129e-01 1.89354079e-01 7.50000000e-01] [3.10645921e-01 5.08208705e-02 2.50000000e-01] [6.89354079e-01 9.49179129e-01 2.50000000e-01] [9.49179129e-01 3.10645921e-01 7.50000000e-01] [5.08208705e-02 6.89354079e-01 7.50000000e-01] [6.36194400e-01 5.26694919e-01 7.50000000e-01] [3.63805600e-01 4.73305081e-01 7.50000000e-01] [5.26694919e-01 3.63805600e-01 2.50000000e-01] [4.73305081e-01 6.36194400e-01 2.50000000e-01] [8.63805600e-01 2.66949190e-02 7.50000000e-01] [1.36194400e-01 9.73305081e-01 7.50000000e-01] [9.73305081e-01 8.63805600e-01 2.50000000e-01] [2.66949190e-02 1.36194400e-01 2.50000000e-01]] cellpar = Cell([[8.246663681877187, 3.8967787023009464e-35, -3.698216393977418e-37], [-2.2726888534941643e-35, 8.246663681877187, 2.1987344514417156e-19], [-3.610955626183214e-36, -3.382322593218639e-20, 2.495012914735072]]) forces = [[ 7.02751174e-09 5.84925884e-09 2.13553470e-10] [-7.02751174e-09 -5.84925884e-09 2.13553470e-10] [ 5.84925884e-09 -7.02751174e-09 -2.13553470e-10] [-5.84925884e-09 7.02751174e-09 -2.13553470e-10] [-7.02751174e-09 5.84925884e-09 -2.13553470e-10] [ 7.02751174e-09 -5.84925884e-09 -2.13553470e-10] [-5.84925884e-09 -7.02751174e-09 2.13553470e-10] [ 5.84925884e-09 7.02751174e-09 2.13553470e-10] [-4.45326562e-10 1.02664976e-08 -1.42725409e-09] [ 4.45326562e-10 -1.02664976e-08 -1.42725409e-09] [ 1.02664976e-08 4.45326562e-10 1.42725409e-09] [-1.02664976e-08 -4.45326562e-10 1.42725409e-09] [ 4.45326562e-10 1.02664976e-08 1.42725409e-09] [-4.45326562e-10 -1.02664976e-08 1.42725409e-09] [-1.02664976e-08 4.45326562e-10 -1.42725409e-09] [ 1.02664976e-08 -4.45326562e-10 -1.42725409e-09] [ 2.01557317e-09 1.60860350e-09 -5.58618828e-09] [-2.01557317e-09 -1.60860350e-09 -5.58618828e-09] [ 1.60860350e-09 -2.01557317e-09 5.58618828e-09] [-1.60860350e-09 2.01557317e-09 5.58618828e-09] [-2.01557317e-09 1.60860350e-09 5.58618828e-09] [ 2.01557317e-09 -1.60860350e-09 5.58618828e-09] [-1.60860350e-09 -2.01557317e-09 -5.58618828e-09] [ 1.60860350e-09 2.01557317e-09 -5.58618828e-09] [-6.89140063e-09 1.01904613e-09 -8.91164835e-10] [ 6.89140063e-09 -1.01904613e-09 -8.91164835e-10] [ 1.01904613e-09 6.89140063e-09 8.91164835e-10] [-1.01904613e-09 -6.89140063e-09 8.91164835e-10] [ 6.89140063e-09 1.01904613e-09 8.91164835e-10] [-6.89140063e-09 -1.01904613e-09 8.91164835e-10] [-1.01904613e-09 6.89140063e-09 -8.91164835e-10] [ 1.01904613e-09 -6.89140063e-09 -8.91164835e-10] [-2.26230482e-10 -1.50360371e-09 -5.45130718e-09] [ 2.26230482e-10 1.50360371e-09 -5.45130718e-09] [-1.50360371e-09 2.26230482e-10 5.45130718e-09] [ 1.50360371e-09 -2.26230482e-10 5.45130718e-09] [ 2.26230482e-10 -1.50360371e-09 5.45130718e-09] [-2.26230482e-10 1.50360371e-09 5.45130718e-09] [ 1.50360371e-09 2.26230482e-10 -5.45130718e-09] [-1.50360371e-09 -2.26230482e-10 -5.45130718e-09] [ 1.84430108e-09 9.92380042e-10 3.75067215e-09] [-1.84430108e-09 -9.92380042e-10 3.75067215e-09] [ 9.92380042e-10 -1.84430108e-09 -3.75067215e-09] [-9.92380042e-10 1.84430108e-09 -3.75067215e-09] [-1.84430108e-09 9.92380042e-10 -3.75067215e-09] [ 1.84430108e-09 -9.92380042e-10 -3.75067215e-09] [-9.92380042e-10 -1.84430108e-09 3.75067215e-09] [ 9.92380042e-10 1.84430108e-09 3.75067215e-09]] stress = [ 5.18924307e-10 5.18924307e-10 7.29873244e-10 4.58407607e-26 -3.83397567e-32 -1.35474737e-48] energy per atom = -30.11090853405597 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tP48_114_4e_2e, while relaxed is A2B_tP48_135_g3h_2h. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.