element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP72_180_4k_gik Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['17.3663', '0.74930757', '0.62019243', '0.56290899', '0.59519098', '0.065450774', '0.065991815', '0.53834361', '0.18145292', '0.081814942', '0.63779502', '0.93361528', '0.073738267', '0.43168731', '0.1780454', '0.24295717', '0.43977424', '0.1636624', '0.11714026'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.06545077 0.47025979 0.73265848] [0.18145292 0.64310931 0.74848161] [0.93361528 0.29582026 0.74040493] [0.1780454 0.74635809 0.90962384] [0.37980757 0. 0. ] [0.56290899 0.12581798 0. ] [0.1636624 0.72388816 0.78380693]] spacegroup = 180 cell = [[17.3663, 0, 0], [-8.68315, 15.039656969742, 0], [0, 0, 13.0127]] ========================================= Step Time Energy fmax BFGS: 0 14:37:03 -385.906852 23.434596 BFGS: 1 14:37:03 -431.735803 17.906411 BFGS: 2 14:37:03 -448.167985 21.800596 BFGS: 3 14:37:03 -465.442684 15.817940 BFGS: 4 14:37:03 -476.408145 9.052759 BFGS: 5 14:37:04 -484.585465 5.865405 BFGS: 6 14:37:04 -489.496670 6.498356 BFGS: 7 14:37:04 -492.976508 4.775366 BFGS: 8 14:37:04 -495.958120 3.765526 BFGS: 9 14:37:04 -498.729719 4.150457 BFGS: 10 14:37:04 -501.384117 4.424587 BFGS: 11 14:37:04 -503.815742 4.779775 BFGS: 12 14:37:04 -505.994196 5.123558 BFGS: 13 14:37:04 -508.024525 5.226688 BFGS: 14 14:37:04 -510.108058 5.159531 BFGS: 15 14:37:04 -512.173443 5.031554 BFGS: 16 14:37:04 -514.127820 4.828569 BFGS: 17 14:37:04 -515.910831 4.791900 BFGS: 18 14:37:04 -517.623208 3.948230 BFGS: 19 14:37:04 -519.237697 3.708755 BFGS: 20 14:37:04 -520.881537 3.480336 BFGS: 21 14:37:04 -522.563706 3.648663 BFGS: 22 14:37:04 -524.152028 3.896379 BFGS: 23 14:37:04 -527.008546 4.617871 BFGS: 24 14:37:05 -529.888099 5.486401 BFGS: 25 14:37:05 -532.721284 6.472597 BFGS: 26 14:37:05 -535.427619 7.508591 BFGS: 27 14:37:05 -537.979325 8.588722 BFGS: 28 14:37:05 -540.467877 9.755008 BFGS: 29 14:37:05 -542.973048 11.036515 BFGS: 30 14:37:05 -545.935618 12.445197 BFGS: 31 14:37:05 -549.524403 13.839529 BFGS: 32 14:37:05 -553.670281 14.933925 BFGS: 33 14:37:05 -557.958273 13.678501 BFGS: 34 14:37:05 -558.053266 13.697240 BFGS: 35 14:37:05 -560.422423 13.647886 BFGS: 36 14:37:06 -561.726448 14.890036 BFGS: 37 14:37:06 -563.589878 15.554901 BFGS: 38 14:37:06 -565.093407 15.815784 BFGS: 39 14:37:06 -566.412053 15.919787 BFGS: 40 14:37:06 -567.536514 15.907950 BFGS: 41 14:37:06 -568.567003 15.870604 BFGS: 42 14:37:06 -569.509688 15.818601 BFGS: 43 14:37:06 -570.411868 15.765929 BFGS: 44 14:37:06 -571.281369 15.713820 BFGS: 45 14:37:07 -572.135209 15.664075 BFGS: 46 14:37:07 -572.977428 15.616400 BFGS: 47 14:37:07 -573.813779 15.570443 BFGS: 48 14:37:07 -574.645536 15.525750 BFGS: 49 14:37:07 -575.475182 15.481911 BFGS: 50 14:37:07 -576.303142 15.438427 BFGS: 51 14:37:07 -577.130501 15.394872 BFGS: 52 14:37:08 -577.957483 15.350977 BFGS: 53 14:37:08 -578.784718 15.306397 BFGS: 54 14:37:08 -579.612361 15.260896 BFGS: 55 14:37:08 -580.440780 15.214070 BFGS: 56 14:37:08 -581.269832 15.165144 BFGS: 57 14:37:08 -582.103975 15.116285 BFGS: 58 14:37:08 -582.947312 15.068757 BFGS: 59 14:37:08 -583.814191 15.019856 BFGS: 60 14:37:08 -584.709926 14.971473 BFGS: 61 14:37:08 -585.663076 14.919000 BFGS: 62 14:37:09 -586.690434 14.865099 BFGS: 63 14:37:09 -587.853676 14.799141 BFGS: 64 14:37:09 -589.187318 14.717968 BFGS: 65 14:37:09 -590.758415 14.597354 BFGS: 66 14:37:09 -592.542008 14.444899 BFGS: 67 14:37:09 -594.626938 14.236848 BFGS: 68 14:37:09 -596.978849 13.989915 BFGS: 69 14:37:09 -599.744052 13.684547 BFGS: 70 14:37:09 -602.846828 13.336576 BFGS: 71 14:37:09 -606.500596 12.921499 BFGS: 72 14:37:09 -610.265609 12.479712 BFGS: 73 14:37:09 -614.752947 11.990860 BFGS: 74 14:37:10 -617.770822 11.531193 BFGS: 75 14:37:10 -620.487020 11.126710 BFGS: 76 14:37:10 -625.429676 10.862896 BFGS: 77 14:37:10 -632.725581 10.552920 BFGS: 78 14:37:10 -640.803284 12.063342 BFGS: 79 14:37:10 -649.792498 13.251283 BFGS: 80 14:37:10 -658.491255 10.571436 BFGS: 81 14:37:10 -663.523621 8.812977 BFGS: 82 14:37:10 -665.094592 7.985736 BFGS: 83 14:37:10 -666.335569 7.382556 BFGS: 84 14:37:10 -667.473614 6.858648 BFGS: 85 14:37:11 -668.545358 6.402588 BFGS: 86 14:37:11 -669.575213 5.996682 BFGS: 87 14:37:11 -670.568590 5.636518 BFGS: 88 14:37:11 -671.534651 5.306495 BFGS: 89 14:37:11 -672.475093 5.005268 BFGS: 90 14:37:11 -673.394517 4.731080 BFGS: 91 14:37:11 -674.293789 4.705864 BFGS: 92 14:37:11 -675.175663 4.681954 BFGS: 93 14:37:11 -676.040918 4.658988 BFGS: 94 14:37:11 -676.891129 4.635905 BFGS: 95 14:37:11 -677.727196 4.612896 BFGS: 96 14:37:11 -678.550472 4.592030 BFGS: 97 14:37:12 -679.361857 4.569496 BFGS: 98 14:37:12 -680.162179 4.548310 BFGS: 99 14:37:12 -680.952016 4.527306 BFGS: 100 14:37:12 -681.732339 4.507065 BFGS: 101 14:37:12 -682.503705 4.487104 BFGS: 102 14:37:12 -683.266951 4.467780 BFGS: 103 14:37:12 -684.022644 4.448810 BFGS: 104 14:37:12 -684.771530 4.431592 BFGS: 105 14:37:12 -685.514127 4.413474 BFGS: 106 14:37:12 -686.251157 4.396065 BFGS: 107 14:37:12 -686.983194 4.378995 BFGS: 108 14:37:13 -687.710820 4.362457 BFGS: 109 14:37:13 -688.434563 4.346316 BFGS: 110 14:37:13 -689.154978 4.330654 BFGS: 111 14:37:13 -689.872559 4.315397 BFGS: 112 14:37:13 -690.587807 4.300581 BFGS: 113 14:37:13 -691.301171 4.286156 BFGS: 114 14:37:13 -692.013091 4.272132 BFGS: 115 14:37:13 -692.723955 4.258468 BFGS: 116 14:37:13 -693.434126 4.245156 BFGS: 117 14:37:13 -694.143912 4.232158 BFGS: 118 14:37:13 -694.853581 4.219452 BFGS: 119 14:37:14 -695.563342 4.207001 BFGS: 120 14:37:14 -696.273347 4.194777 BFGS: 121 14:37:14 -696.983686 4.182745 BFGS: 122 14:37:14 -697.694382 4.170880 BFGS: 123 14:37:14 -698.405404 4.159155 BFGS: 124 14:37:14 -699.116674 4.147550 BFGS: 125 14:37:14 -699.828094 4.136026 BFGS: 126 14:37:14 -700.539563 4.124517 BFGS: 127 14:37:14 -701.250981 4.112935 BFGS: 128 14:37:14 -701.962242 4.101199 BFGS: 129 14:37:14 -702.673236 4.089238 BFGS: 130 14:37:14 -703.383846 4.076991 BFGS: 131 14:37:14 -704.093954 4.064404 BFGS: 132 14:37:15 -704.803438 4.051429 BFGS: 133 14:37:15 -705.512171 4.038017 BFGS: 134 14:37:15 -706.220025 4.024124 BFGS: 135 14:37:15 -706.926869 4.009704 BFGS: 136 14:37:15 -707.632570 3.994712 BFGS: 137 14:37:15 -708.336997 3.979103 BFGS: 138 14:37:15 -709.040016 3.962831 BFGS: 139 14:37:15 -709.741494 3.945850 BFGS: 140 14:37:15 -710.441304 3.928114 BFGS: 141 14:37:15 -711.139317 3.909577 BFGS: 142 14:37:15 -711.835412 3.890192 BFGS: 143 14:37:15 -712.529472 3.869913 BFGS: 144 14:37:15 -713.221444 3.850248 BFGS: 145 14:37:16 -713.910925 3.828122 BFGS: 146 14:37:16 -714.598262 3.844347 BFGS: 147 14:37:16 -715.283215 3.992575 BFGS: 148 14:37:16 -715.965982 4.141710 BFGS: 149 14:37:16 -716.646394 4.290906 BFGS: 150 14:37:16 -717.324369 4.442557 BFGS: 151 14:37:16 -717.999542 4.596322 BFGS: 152 14:37:16 -718.672230 4.751522 BFGS: 153 14:37:16 -719.342219 4.909003 BFGS: 154 14:37:16 -720.009734 5.067955 BFGS: 155 14:37:17 -720.674681 5.229285 BFGS: 156 14:37:17 -721.337256 5.392313 BFGS: 157 14:37:17 -721.997455 5.557844 BFGS: 158 14:37:17 -722.655480 5.725324 BFGS: 159 14:37:17 -723.311400 5.895461 BFGS: 160 14:37:17 -723.965441 6.067800 BFGS: 161 14:37:17 -724.617733 6.242970 BFGS: 162 14:37:17 -725.268686 6.420587 BFGS: 163 14:37:17 -725.918091 6.605527 BFGS: 164 14:37:17 -726.568164 6.785124 BFGS: 165 14:37:18 -727.216568 6.976630 BFGS: 166 14:37:18 -727.865310 7.162776 BFGS: 167 14:37:18 -728.513153 7.359872 BFGS: 168 14:37:18 -729.161906 7.552464 BFGS: 169 14:37:18 -729.810539 7.755895 BFGS: 170 14:37:18 -730.460787 7.955350 BFGS: 171 14:37:18 -731.111740 8.165598 BFGS: 172 14:37:18 -731.765097 8.372217 BFGS: 173 14:37:18 -732.420004 8.589594 BFGS: 174 14:37:18 -733.078190 8.803576 BFGS: 175 14:37:18 -733.738632 9.029062 BFGS: 176 14:37:19 -734.403140 9.249669 BFGS: 177 14:37:19 -735.070559 9.481835 BFGS: 178 14:37:19 -735.742454 9.710060 BFGS: 179 14:37:19 -736.417529 9.948335 BFGS: 180 14:37:19 -737.096621 10.183995 BFGS: 181 14:37:19 -737.777675 10.425667 BFGS: 182 14:37:19 -738.467257 10.657042 BFGS: 183 14:37:19 -739.167569 10.902069 BFGS: 184 14:37:19 -739.885772 11.142570 BFGS: 185 14:37:19 -740.623324 11.401167 BFGS: 186 14:37:19 -741.391557 11.647078 BFGS: 187 14:37:19 -742.192649 11.929440 BFGS: 188 14:37:20 -743.044328 12.176899 BFGS: 189 14:37:20 -743.949258 12.502679 BFGS: 190 14:37:20 -744.940185 12.733319 BFGS: 191 14:37:20 -746.018964 13.176115 BFGS: 192 14:37:20 -747.272349 13.164977 BFGS: 193 14:37:20 -748.480572 12.368148 BFGS: 194 14:37:20 -750.026878 12.937269 BFGS: 195 14:37:20 -751.814104 13.367770 BFGS: 196 14:37:20 -753.958017 13.892515 BFGS: 197 14:37:21 -756.569625 14.477713 BFGS: 198 14:37:21 -759.815155 15.132712 BFGS: 199 14:37:21 -763.907403 15.877211 BFGS: 200 14:37:21 -769.101454 16.717291 BFGS: 201 14:37:21 -775.030103 17.567906 BFGS: 202 14:37:21 -781.383268 18.432037 BFGS: 203 14:37:21 -787.728125 19.273145 BFGS: 204 14:37:21 -793.629195 20.265492 BFGS: 205 14:37:21 -798.807741 21.347466 BFGS: 206 14:37:22 -803.423938 22.233372 BFGS: 207 14:37:22 -807.970091 22.981154 BFGS: 208 14:37:22 -812.558442 23.669251 BFGS: 209 14:37:22 -817.069209 24.284612 BFGS: 210 14:37:22 -821.189007 24.729762 BFGS: 211 14:37:22 -824.593503 24.856139 BFGS: 212 14:37:22 -827.322639 24.537443 BFGS: 213 14:37:22 -829.693576 23.824947 BFGS: 214 14:37:22 -831.914318 22.913529 BFGS: 215 14:37:22 -834.025671 21.921335 BFGS: 216 14:37:22 -836.007610 20.927254 BFGS: 217 14:37:23 -837.842794 19.972271 BFGS: 218 14:37:23 -839.534350 19.075873 BFGS: 219 14:37:23 -841.097652 18.244201 BFGS: 220 14:37:23 -842.552424 17.461205 BFGS: 221 14:37:23 -843.916495 16.731662 BFGS: 222 14:37:23 -845.205361 16.018970 BFGS: 223 14:37:23 -846.433236 15.350605 BFGS: 224 14:37:23 -847.612892 14.656279 BFGS: 225 14:37:23 -848.753302 14.031573 BFGS: 226 14:37:24 -849.866773 13.319841 BFGS: 227 14:37:24 -850.958207 12.756283 BFGS: 228 14:37:24 -852.038508 12.013667 BFGS: 229 14:37:24 -853.109752 11.500688 BFGS: 230 14:37:24 -854.184083 10.792925 BFGS: 231 14:37:24 -855.267775 10.291391 BFGS: 232 14:37:24 -856.371685 10.590299 BFGS: 233 14:37:24 -857.502012 10.874031 BFGS: 234 14:37:24 -858.664161 11.174510 BFGS: 235 14:37:24 -859.862589 11.461011 BFGS: 236 14:37:25 -861.099859 11.751372 BFGS: 237 14:37:25 -862.378659 12.028365 BFGS: 238 14:37:25 -863.700452 12.297690 BFGS: 239 14:37:25 -865.067308 12.548869 BFGS: 240 14:37:25 -866.481225 12.781464 BFGS: 241 14:37:25 -867.944061 12.986637 BFGS: 242 14:37:25 -869.459639 13.159931 BFGS: 243 14:37:25 -871.017740 13.292580 BFGS: 244 14:37:25 -872.580934 13.376923 BFGS: 245 14:37:26 -874.153243 13.410691 BFGS: 246 14:37:26 -875.737962 13.398288 BFGS: 247 14:37:26 -877.342290 13.344007 BFGS: 248 14:37:26 -878.974719 13.259590 BFGS: 249 14:37:26 -880.647660 13.164310 BFGS: 250 14:37:26 -882.369728 13.086821 BFGS: 251 14:37:26 -884.154453 13.041883 BFGS: 252 14:37:26 -886.010904 13.055290 BFGS: 253 14:37:26 -887.892335 13.119130 BFGS: 254 14:37:26 -889.902866 13.216782 BFGS: 255 14:37:27 -892.151171 13.296419 BFGS: 256 14:37:27 -894.723619 13.364575 BFGS: 257 14:37:27 -897.689503 13.524620 BFGS: 258 14:37:27 -901.080529 14.318137 BFGS: 259 14:37:27 -904.859733 15.007457 BFGS: 260 14:37:27 -908.868802 15.419581 BFGS: 261 14:37:27 -912.757120 15.838940 BFGS: 262 14:37:27 -916.194843 16.541972 BFGS: 263 14:37:27 -918.771354 17.208654 BFGS: 264 14:37:27 -920.352650 17.887423 BFGS: 265 14:37:27 -921.986616 18.400980 BFGS: 266 14:37:27 -923.689045 18.754998 BFGS: 267 14:37:27 -925.370888 19.013337 BFGS: 268 14:37:27 -927.007713 19.202365 BFGS: 269 14:37:27 -928.595469 19.337200 BFGS: 270 14:37:27 -930.135165 19.427677 BFGS: 271 14:37:27 -931.630556 19.480565 BFGS: 272 14:37:28 -933.084324 19.500970 BFGS: 273 14:37:28 -934.499547 19.492887 BFGS: 274 14:37:28 -935.879263 19.459427 BFGS: 275 14:37:28 -937.226555 19.403163 BFGS: 276 14:37:28 -938.544497 19.326128 BFGS: 277 14:37:28 -939.836034 19.229960 BFGS: 278 14:37:28 -941.103881 19.115926 BFGS: 279 14:37:28 -942.350427 18.985005 BFGS: 280 14:37:28 -943.579590 18.837204 BFGS: 281 14:37:28 -944.790211 18.674258 BFGS: 282 14:37:28 -945.984612 18.496057 BFGS: 283 14:37:28 -947.163262 18.303223 BFGS: 284 14:37:28 -948.327018 18.096189 BFGS: 285 14:37:28 -949.476606 17.875468 BFGS: 286 14:37:28 -950.612765 17.641599 BFGS: 287 14:37:28 -951.736240 17.395181 BFGS: 288 14:37:28 -952.847798 17.136871 BFGS: 289 14:37:28 -953.948236 16.867396 BFGS: 290 14:37:28 -955.038414 16.587543 BFGS: 291 14:37:28 -956.119420 16.297920 BFGS: 292 14:37:28 -957.191567 15.999841 BFGS: 293 14:37:28 -958.255834 15.693992 BFGS: 294 14:37:28 -959.313147 15.381371 BFGS: 295 14:37:28 -960.364207 15.062909 BFGS: 296 14:37:29 -961.409765 14.739513 BFGS: 297 14:37:29 -962.451245 14.412025 BFGS: 298 14:37:29 -963.487647 14.971216 BFGS: 299 14:37:29 -964.520456 15.615554 BFGS: 300 14:37:29 -965.549918 16.231563 BFGS: 301 14:37:29 -966.576821 16.821135 BFGS: 302 14:37:29 -967.601456 17.383236 BFGS: 303 14:37:29 -968.624260 17.918397 BFGS: 304 14:37:29 -969.645585 18.426879 BFGS: 305 14:37:29 -970.665793 18.909168 BFGS: 306 14:37:29 -971.685224 19.365548 BFGS: 307 14:37:29 -972.704197 19.795838 BFGS: 308 14:37:29 -973.723012 20.198580 BFGS: 309 14:37:29 -974.753385 20.626493 BFGS: 310 14:37:29 -975.819104 21.026076 BFGS: 311 14:37:29 -976.941979 21.441001 BFGS: 312 14:37:29 -978.165726 21.858838 BFGS: 313 14:37:29 -979.531775 22.303661 BFGS: 314 14:37:29 -981.110316 22.765511 BFGS: 315 14:37:30 -982.984244 23.257871 BFGS: 316 14:37:30 -985.277632 23.763160 BFGS: 317 14:37:30 -988.135153 24.274904 BFGS: 318 14:37:30 -991.716139 24.755009 BFGS: 319 14:37:30 -996.092650 25.171241 BFGS: 320 14:37:30 -1001.064817 25.475929 BFGS: 321 14:37:30 -1005.712993 25.655393 BFGS: 322 14:37:30 -1008.867466 25.633698 BFGS: 323 14:37:30 -1010.958115 25.391853 BFGS: 324 14:37:30 -1012.726513 25.043810 BFGS: 325 14:37:30 -1014.264972 24.724797 BFGS: 326 14:37:30 -1015.683458 24.452821 BFGS: 327 14:37:30 -1017.026990 24.194361 BFGS: 328 14:37:30 -1018.318073 23.964270 BFGS: 329 14:37:30 -1019.567668 23.724920 BFGS: 330 14:37:30 -1020.786887 23.514675 BFGS: 331 14:37:30 -1021.979379 23.273430 BFGS: 332 14:37:30 -1023.154662 23.079758 BFGS: 333 14:37:31 -1024.311606 22.820109 BFGS: 334 14:37:31 -1025.460796 22.648767 BFGS: 335 14:37:31 -1026.596120 22.359209 BFGS: 336 14:37:31 -1027.733129 22.201742 BFGS: 337 14:37:31 -1028.862800 21.902298 BFGS: 338 14:37:31 -1029.973158 21.727773 BFGS: 339 14:37:31 -1031.057566 21.456621 BFGS: 340 14:37:31 -1032.114503 21.264756 BFGS: 341 14:37:31 -1033.154902 21.014658 BFGS: 342 14:37:31 -1034.180336 20.814985 BFGS: 343 14:37:31 -1035.197201 20.565632 BFGS: 344 14:37:32 -1036.207089 20.366627 BFGS: 345 14:37:32 -1037.214743 20.105335 BFGS: 346 14:37:32 -1038.220408 19.907559 BFGS: 347 14:37:32 -1039.227848 19.626007 BFGS: 348 14:37:32 -1040.236125 19.425257 BFGS: 349 14:37:32 -1041.249243 19.128755 BFGS: 350 14:37:32 -1042.265910 18.909187 BFGS: 351 14:37:32 -1043.289503 18.609102 BFGS: 352 14:37:32 -1044.319000 18.362465 BFGS: 353 14:37:32 -1045.356561 18.058226 BFGS: 354 14:37:32 -1046.401133 17.787034 BFGS: 355 14:37:33 -1047.454364 17.473908 BFGS: 356 14:37:33 -1048.515093 17.182087 BFGS: 357 14:37:33 -1049.584173 16.858233 BFGS: 358 14:37:33 -1050.661216 16.548565 BFGS: 359 14:37:33 -1051.746579 16.212209 BFGS: 360 14:37:33 -1052.839888 15.887570 BFGS: 361 14:37:33 -1053.941074 15.539455 BFGS: 362 14:37:33 -1055.049819 15.202195 BFGS: 363 14:37:33 -1056.165865 14.843415 BFGS: 364 14:37:33 -1057.288910 14.496306 BFGS: 365 14:37:34 -1058.418093 14.129099 BFGS: 366 14:37:34 -1059.553630 13.775333 BFGS: 367 14:37:34 -1060.694783 13.401271 BFGS: 368 14:37:34 -1061.841208 13.044165 BFGS: 369 14:37:34 -1062.991994 12.665825 BFGS: 370 14:37:34 -1064.147243 12.309356 BFGS: 371 14:37:34 -1065.304978 11.929733 BFGS: 372 14:37:34 -1066.465183 11.577925 BFGS: 373 14:37:34 -1067.626345 11.198965 BFGS: 374 14:37:34 -1068.788195 10.855888 BFGS: 375 14:37:35 -1069.948816 10.479631 BFGS: 376 14:37:35 -1071.108170 10.148528 BFGS: 377 14:37:35 -1072.264515 9.776876 BFGS: 378 14:37:35 -1073.417670 9.460598 BFGS: 379 14:37:35 -1074.564469 9.098099 BFGS: 380 14:37:35 -1075.705899 8.794590 BFGS: 381 14:37:35 -1076.837779 8.447016 BFGS: 382 14:37:35 -1077.961780 8.154248 BFGS: 383 14:37:35 -1079.074942 7.823827 BFGS: 384 14:37:36 -1080.177848 7.874353 BFGS: 385 14:37:36 -1081.267830 7.955105 BFGS: 386 14:37:36 -1082.345412 8.031896 BFGS: 387 14:37:36 -1083.408286 8.096068 BFGS: 388 14:37:36 -1084.456932 8.154455 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14:39:13 -1668.681527 24.653076 BFGS: 1017 14:39:13 -1672.342339 25.032720 BFGS: 1018 14:39:14 -1676.046027 25.416266 BFGS: 1019 14:39:14 -1679.801499 25.797107 BFGS: 1020 14:39:14 -1683.605722 26.175466 BFGS: 1021 14:39:14 -1687.462073 26.565190 BFGS: 1022 14:39:14 -1691.373530 26.953102 BFGS: 1023 14:39:15 -1695.341502 27.353741 BFGS: 1024 14:39:15 -1699.359435 27.741762 BFGS: 1025 14:39:15 -1703.428838 28.132777 BFGS: 1026 14:39:15 -1707.553720 28.530881 BFGS: 1027 14:39:16 -1711.733770 28.918016 BFGS: 1028 14:39:16 -1715.971694 29.309485 BFGS: 1029 14:39:16 -1720.269082 29.697848 BFGS: 1030 14:39:16 -1724.625090 30.081287 BFGS: 1031 14:39:16 -1729.032561 30.461564 BFGS: 1032 14:39:17 -1733.499055 30.863633 BFGS: 1033 14:39:17 -1738.023081 31.244551 BFGS: 1034 14:39:17 -1742.607549 31.612117 BFGS: 1035 14:39:17 -1747.254967 31.984210 BFGS: 1036 14:39:17 -1751.949923 32.339357 BFGS: 1037 14:39:18 -1756.708606 32.704717 BFGS: 1038 14:39:18 -1761.519337 33.047485 BFGS: 1039 14:39:18 -1766.393233 33.396968 BFGS: 1040 14:39:18 -1771.324332 33.730771 BFGS: 1041 14:39:19 -1776.320997 34.042401 BFGS: 1042 14:39:19 -1781.366268 34.341309 BFGS: 1043 14:39:19 -1786.474600 34.645118 BFGS: 1044 14:39:19 -1791.636258 34.926436 BFGS: 1045 14:39:19 -1796.860846 35.194868 BFGS: 1046 14:39:20 -1802.139911 35.441815 BFGS: 1047 14:39:20 -1807.484942 35.669461 BFGS: 1048 14:39:20 -1812.870529 35.888739 BFGS: 1049 14:39:20 -1818.328601 36.074936 BFGS: 1050 14:39:21 -1823.806673 36.231986 BFGS: 1051 14:39:21 -1829.380049 36.392621 BFGS: 1052 14:39:21 -1834.934742 36.493571 BFGS: 1053 14:39:21 -1840.667378 36.599241 BFGS: 1054 14:39:22 -1846.199821 36.625076 BFGS: 1055 14:39:22 -1851.481184 36.548977 BFGS: 1056 14:39:22 -1857.619599 36.625985 BFGS: 1057 14:39:22 -1863.542702 36.597944 BFGS: 1058 14:39:22 -1869.424991 36.508239 BFGS: 1059 14:39:23 -1875.326972 36.338920 BFGS: 1060 14:39:23 -1881.280446 36.107750 BFGS: 1061 14:39:23 -1887.287130 35.801339 BFGS: 1062 14:39:23 -1893.353296 35.423459 BFGS: 1063 14:39:23 -1899.444186 34.944805 BFGS: 1064 14:39:24 -1905.558828 34.378619 BFGS: 1065 14:39:24 -1911.669231 33.675657 BFGS: 1066 14:39:24 -1917.767000 32.863092 BFGS: 1067 14:39:24 -1923.817895 31.933550 BFGS: 1068 14:39:25 -1929.732621 30.795905 BFGS: 1069 14:39:25 -1935.571608 29.488080 BFGS: 1070 14:39:25 -1941.254826 28.014061 BFGS: 1071 14:39:25 -1946.728739 26.337496 BFGS: 1072 14:39:26 -1951.959282 24.489157 BFGS: 1073 14:39:26 -1956.850047 22.442358 BFGS: 1074 14:39:26 -1961.339464 20.218534 BFGS: 1075 14:39:26 -1965.187768 17.900691 BFGS: 1076 14:39:26 -1968.762131 15.360088 BFGS: 1077 14:39:27 -1971.436895 13.023522 BFGS: 1078 14:39:27 -1974.053240 10.299810 BFGS: 1079 14:39:27 -1975.891492 7.947644 BFGS: 1080 14:39:27 -1977.715050 7.931588 BFGS: 1081 14:39:27 -1979.173757 8.346642 BFGS: 1082 14:39:28 -1980.493978 8.554416 BFGS: 1083 14:39:28 -1981.755850 8.592750 BFGS: 1084 14:39:28 -1982.994910 8.357806 BFGS: 1085 14:39:28 -1984.420390 7.856459 BFGS: 1086 14:39:29 -1985.931624 6.991841 BFGS: 1087 14:39:29 -1988.054571 6.255453 BFGS: 1088 14:39:29 -1989.821755 7.116473 BFGS: 1089 14:39:29 -1991.190114 7.685023 BFGS: 1090 14:39:29 -1991.904793 7.888586 BFGS: 1091 14:39:30 -1992.561777 7.970934 BFGS: 1092 14:39:30 -1992.879422 7.997535 BFGS: 1093 14:39:30 -1993.085900 8.056170 BFGS: 1094 14:39:30 -1993.377893 8.227210 BFGS: 1095 14:39:31 -1993.558628 8.384588 BFGS: 1096 14:39:31 -1993.765637 8.551938 BFGS: 1097 14:39:31 -1994.085955 8.705344 BFGS: 1098 14:39:31 -1994.588281 9.325589 BFGS: 1099 14:39:31 -1995.141921 10.314366 BFGS: 1100 14:39:32 -1995.713949 11.096845 BFGS: 1101 14:39:32 -1996.299952 11.700063 BFGS: 1102 14:39:32 -1996.898816 12.091217 BFGS: 1103 14:39:32 -1997.530120 12.221400 BFGS: 1104 14:39:32 -1998.241825 12.061277 BFGS: 1105 14:39:33 -1999.091995 11.620516 BFGS: 1106 14:39:33 -2000.141546 10.910804 BFGS: 1107 14:39:33 -2001.477867 9.903435 BFGS: 1108 14:39:33 -2003.199367 8.524201 BFGS: 1109 14:39:34 -2005.475740 9.371713 BFGS: 1110 14:39:34 -2008.568687 11.106533 BFGS: 1111 14:39:34 -2011.113224 11.346806 BFGS: 1112 14:39:34 -2013.271381 9.439803 BFGS: 1113 14:39:34 -2014.603612 8.302230 BFGS: 1114 14:39:35 -2016.012561 8.314115 BFGS: 1115 14:39:35 -2017.297825 8.384091 BFGS: 1116 14:39:35 -2018.904377 7.511105 BFGS: 1117 14:39:35 -2020.250335 7.067623 BFGS: 1118 14:39:35 -2021.843067 5.342713 BFGS: 1119 14:39:36 -2022.660493 5.067109 BFGS: 1120 14:39:36 -2023.213991 3.742255 BFGS: 1121 14:39:36 -2023.577243 1.787478 BFGS: 1122 14:39:36 -2023.759856 0.808093 BFGS: 1123 14:39:36 -2023.797545 0.730911 BFGS: 1124 14:39:36 -2023.841131 0.958660 BFGS: 1125 14:39:37 -2023.863876 0.934065 BFGS: 1126 14:39:37 -2023.875860 0.836128 BFGS: 1127 14:39:37 -2023.883353 0.797615 BFGS: 1128 14:39:37 -2023.890448 0.813644 BFGS: 1129 14:39:37 -2023.894930 0.765758 BFGS: 1130 14:39:37 -2023.897540 0.733646 BFGS: 1131 14:39:37 -2023.899629 0.687557 BFGS: 1132 14:39:37 -2023.901778 0.664932 BFGS: 1133 14:39:38 -2023.903449 0.627949 BFGS: 1134 14:39:38 -2023.904744 0.618198 BFGS: 1135 14:39:38 -2023.906365 0.612766 BFGS: 1136 14:39:38 -2023.909448 0.665967 BFGS: 1137 14:39:38 -2023.915037 0.743381 BFGS: 1138 14:39:38 -2023.923575 0.805394 BFGS: 1139 14:39:38 -2023.934254 0.796942 BFGS: 1140 14:39:39 -2023.947038 0.707669 BFGS: 1141 14:39:39 -2023.964452 0.560535 BFGS: 1142 14:39:39 -2023.988712 0.463370 BFGS: 1143 14:39:39 -2024.013032 0.349995 BFGS: 1144 14:39:39 -2024.025719 0.187374 BFGS: 1145 14:39:39 -2024.028224 0.048005 BFGS: 1146 14:39:39 -2024.028423 0.020035 BFGS: 1147 14:39:39 -2024.028446 0.012372 BFGS: 1148 14:39:39 -2024.028455 0.004562 BFGS: 1149 14:39:39 -2024.028456 0.002571 BFGS: 1150 14:39:39 -2024.028457 0.001484 BFGS: 1151 14:39:39 -2024.028457 0.000552 BFGS: 1152 14:39:40 -2024.028457 0.000123 BFGS: 1153 14:39:40 -2024.028457 0.000050 BFGS: 1154 14:39:40 -2024.028457 0.000027 BFGS: 1155 14:39:40 -2024.028457 0.000007 BFGS: 1156 14:39:40 -2024.028457 0.000001 BFGS: 1157 14:39:40 -2024.028457 0.000000 BFGS: 1158 14:39:40 -2024.028457 0.000000 BFGS: 1159 14:39:40 -2024.028457 0.000000 BFGS: 1160 14:39:40 -2024.028457 0.000000 BFGS: 1161 14:39:41 -2024.028457 0.000000 Minimization converged after 1161 steps. Maximum force component: 1.06303839123817e-08 eV/Angstrom Maximum stress component: 6.749972013542204e-11 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 = [[1.71552397e-02 4.37336858e-01 7.99252965e-01] [5.62663142e-01 5.79818382e-01 4.65919632e-01] [4.20181618e-01 9.82844760e-01 1.32586298e-01] [9.82844760e-01 5.62663142e-01 7.99252965e-01] [4.37336858e-01 4.20181618e-01 4.65919632e-01] [5.79818382e-01 1.71552397e-02 1.32586298e-01] [4.37336858e-01 1.71552397e-02 8.67413702e-01] [5.79818382e-01 5.62663142e-01 2.00747035e-01] [9.82844760e-01 4.20181618e-01 5.34080368e-01] [5.62663142e-01 9.82844760e-01 8.67413702e-01] [4.20181618e-01 4.37336858e-01 2.00747035e-01] [1.71552397e-02 5.79818382e-01 5.34080368e-01] [6.18388997e-02 4.87459358e-01 5.54152708e-02] [5.12540642e-01 5.74379542e-01 7.22081938e-01] [4.25620458e-01 9.38161100e-01 3.88748604e-01] [9.38161100e-01 5.12540642e-01 5.54152708e-02] [4.87459358e-01 4.25620458e-01 7.22081938e-01] [5.74379542e-01 6.18388997e-02 3.88748604e-01] [4.87459358e-01 6.18388997e-02 6.11251396e-01] [5.74379542e-01 5.12540642e-01 9.44584729e-01] [9.38161100e-01 4.25620458e-01 2.77918062e-01] [5.12540642e-01 9.38161100e-01 6.11251396e-01] [4.25620458e-01 4.87459358e-01 9.44584729e-01] [6.18388997e-02 5.74379542e-01 2.77918062e-01] [1.45895045e-01 4.23738641e-01 9.27992995e-01] [5.76261359e-01 7.22156404e-01 5.94659662e-01] [2.77843596e-01 8.54104955e-01 2.61326329e-01] [8.54104955e-01 5.76261359e-01 9.27992995e-01] [4.23738641e-01 2.77843596e-01 5.94659662e-01] [7.22156404e-01 1.45895045e-01 2.61326329e-01] [4.23738641e-01 1.45895045e-01 7.38673671e-01] [7.22156404e-01 5.76261359e-01 7.20070047e-02] [8.54104955e-01 2.77843596e-01 4.05340338e-01] [5.76261359e-01 8.54104955e-01 7.38673671e-01] [2.77843596e-01 4.23738641e-01 7.20070047e-02] [1.45895045e-01 7.22156404e-01 4.05340338e-01] [2.24110087e-01 5.81701741e-01 4.29450334e-02] [4.18298259e-01 6.42408346e-01 7.09611700e-01] [3.57591654e-01 7.75889913e-01 3.76278367e-01] [7.75889913e-01 4.18298259e-01 4.29450334e-02] [5.81701741e-01 3.57591654e-01 7.09611700e-01] [6.42408346e-01 2.24110087e-01 3.76278367e-01] [5.81701741e-01 2.24110087e-01 6.23721633e-01] [6.42408346e-01 4.18298259e-01 9.57054967e-01] [7.75889913e-01 3.57591654e-01 2.90388300e-01] [4.18298259e-01 7.75889913e-01 6.23721633e-01] [3.57591654e-01 5.81701741e-01 9.57054967e-01] [2.24110087e-01 6.42408346e-01 2.90388300e-01] [2.43308048e-01 5.90557631e-17 1.00000000e+00] [1.00000000e+00 2.43308048e-01 6.66666667e-01] [7.56691952e-01 7.56691952e-01 3.33333333e-01] [7.56691952e-01 5.90557631e-17 1.00000000e+00] [1.00000000e+00 7.56691952e-01 6.66666667e-01] [2.43308048e-01 2.43308048e-01 3.33333333e-01] [6.03139828e-01 2.06279657e-01 1.00000000e+00] [7.93720343e-01 3.96860172e-01 6.66666667e-01] [6.03139828e-01 3.96860172e-01 3.33333333e-01] [3.96860172e-01 7.93720343e-01 1.00000000e+00] [2.06279657e-01 6.03139828e-01 6.66666667e-01] [3.96860172e-01 6.03139828e-01 3.33333333e-01] [1.29433780e-01 7.18742826e-01 1.68168567e-02] [2.81257174e-01 4.10690954e-01 6.83483523e-01] [5.89309046e-01 8.70566220e-01 3.50150190e-01] [8.70566220e-01 2.81257174e-01 1.68168567e-02] [7.18742826e-01 5.89309046e-01 6.83483523e-01] [4.10690954e-01 1.29433780e-01 3.50150190e-01] [7.18742826e-01 1.29433780e-01 6.49849810e-01] [4.10690954e-01 2.81257174e-01 9.83183143e-01] [8.70566220e-01 5.89309046e-01 3.16516477e-01] [2.81257174e-01 8.70566220e-01 6.49849810e-01] [5.89309046e-01 7.18742826e-01 9.83183143e-01] [1.29433780e-01 4.10690954e-01 3.16516477e-01]] cellpar = Cell([[8.790845284568691, 2.317337422388448e-16, 2.007881384031613e-35], [-4.395422642284346, 7.613095337174589, -4.4501632599778847e-35], [3.332845250140874e-35, -4.0905653445498704e-36, 4.614590015082691]]) forces = [[-2.53335826e-09 -1.09841474e-09 1.00095967e-08] [ 2.21793420e-09 -1.64474524e-09 1.00095967e-08] [ 3.15424063e-10 2.74315998e-09 1.00095967e-08] [ 2.53335826e-09 1.09841474e-09 1.00095967e-08] [-2.21793420e-09 1.64474524e-09 1.00095967e-08] [-3.15424063e-10 -2.74315998e-09 1.00095967e-08] [ 3.15424063e-10 -2.74315998e-09 -1.00095967e-08] [-2.53335826e-09 1.09841474e-09 -1.00095967e-08] [ 2.21793420e-09 1.64474524e-09 -1.00095967e-08] [-3.15424063e-10 2.74315998e-09 -1.00095967e-08] [ 2.53335826e-09 -1.09841474e-09 -1.00095967e-08] [-2.21793420e-09 -1.64474524e-09 -1.00095967e-08] [ 4.31336983e-09 1.84128464e-09 -1.19644017e-09] [-3.75128419e-09 2.81484553e-09 -1.19644017e-09] [-5.62085643e-10 -4.65613017e-09 -1.19644017e-09] [-4.31336983e-09 -1.84128464e-09 -1.19644017e-09] [ 3.75128419e-09 -2.81484553e-09 -1.19644017e-09] [ 5.62085643e-10 4.65613017e-09 -1.19644017e-09] [-5.62085643e-10 4.65613017e-09 1.19644017e-09] [ 4.31336983e-09 -1.84128464e-09 1.19644017e-09] [-3.75128419e-09 -2.81484553e-09 1.19644017e-09] [ 5.62085643e-10 -4.65613017e-09 1.19644017e-09] [-4.31336983e-09 1.84128464e-09 1.19644017e-09] [ 3.75128419e-09 2.81484553e-09 1.19644017e-09] [ 2.67626531e-09 -1.45461319e-09 -3.19077744e-09] [-7.84006766e-11 3.04502034e-09 -3.19077744e-09] [-2.59786463e-09 -1.59040715e-09 -3.19077744e-09] [-2.67626531e-09 1.45461319e-09 -3.19077744e-09] [ 7.84006766e-11 -3.04502034e-09 -3.19077744e-09] [ 2.59786463e-09 1.59040715e-09 -3.19077744e-09] [-2.59786463e-09 1.59040715e-09 3.19077744e-09] [ 2.67626531e-09 1.45461319e-09 3.19077744e-09] [-7.84006766e-11 -3.04502034e-09 3.19077744e-09] [ 2.59786463e-09 -1.59040715e-09 3.19077744e-09] [-2.67626531e-09 -1.45461319e-09 3.19077744e-09] [ 7.84006766e-11 3.04502034e-09 3.19077744e-09] [-8.51749052e-09 -6.50804150e-09 -5.50961248e-11] [ 9.89487452e-09 -4.12234242e-09 -5.50961248e-11] [-1.37738401e-09 1.06303839e-08 -5.50961248e-11] [ 8.51749052e-09 6.50804150e-09 -5.50961248e-11] [-9.89487452e-09 4.12234242e-09 -5.50961248e-11] [ 1.37738401e-09 -1.06303839e-08 -5.50961248e-11] [-1.37738401e-09 -1.06303839e-08 5.50961248e-11] [-8.51749052e-09 6.50804150e-09 5.50961248e-11] [ 9.89487452e-09 4.12234242e-09 5.50961248e-11] [ 1.37738401e-09 1.06303839e-08 5.50961248e-11] [ 8.51749052e-09 -6.50804150e-09 5.50961248e-11] [-9.89487452e-09 -4.12234242e-09 5.50961248e-11] [-1.11635015e-09 -2.94679245e-26 7.76590860e-29] [ 5.58175077e-10 -9.66787592e-10 3.88295430e-29] [ 5.58175077e-10 9.66787592e-10 1.55318172e-28] [ 1.11635015e-09 2.94278867e-26 -1.21342322e-29] [-5.58175077e-10 9.66787592e-10 1.55318172e-28] [-5.58175077e-10 -9.66787592e-10 -7.76590860e-29] [-1.51629956e-25 1.75783567e-09 1.94147715e-29] [-1.52233034e-09 -8.78917833e-10 5.01507366e-46] [ 1.52233034e-09 -8.78917833e-10 7.45569358e-45] [-7.56080690e-26 -1.75783567e-09 -1.94147715e-29] [ 1.52233034e-09 8.78917833e-10 -5.01507366e-46] [-1.52233034e-09 8.78917833e-10 1.94147715e-29] [-2.60919432e-09 -2.74617809e-09 -1.60327281e-09] [ 3.68285715e-09 -8.86539515e-10 -1.60327281e-09] [-1.07366283e-09 3.63271761e-09 -1.60327281e-09] [ 2.60919432e-09 2.74617809e-09 -1.60327281e-09] [-3.68285715e-09 8.86539515e-10 -1.60327281e-09] [ 1.07366283e-09 -3.63271761e-09 -1.60327281e-09] [-1.07366283e-09 -3.63271761e-09 1.60327281e-09] [-2.60919432e-09 2.74617809e-09 1.60327281e-09] [ 3.68285715e-09 8.86539515e-10 1.60327281e-09] [ 1.07366283e-09 3.63271761e-09 1.60327281e-09] [ 2.60919432e-09 -2.74617809e-09 1.60327281e-09] [-3.68285715e-09 -8.86539515e-10 1.60327281e-09]] stress = [-6.74997201e-11 -6.74997201e-11 -4.16015584e-11 -4.44250369e-46 5.14600667e-46 -3.95439047e-26] energy per atom = -28.11150634123659 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0