element(s): ['Cl', 'O', 'Si'] AFLOW prototype label: A2BC_aP16_2_4i_2i_2i 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4821', '1.3339196', '1.3235063', '77.0448', '73.3779', '81.1013', '0.89537315', '0.60780585', '0.71434036', '0.37062343', '0.7072146', '0.85744792', '0.77010309', '0.81816748', '0.13706071', '0.26174087', '0.90865663', '0.3362286', '0.59084576', '0.7071193', '0.49933729', '0.55000574', '0.42311267', '0.69960415', '0.59751731', '0.60551275', '0.68209462', '0.51816766', '0.73995695', '0.32745337'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.89537315 0.60780585 0.71434036] [0.37062343 0.7072146 0.85744792] [0.77010309 0.81816748 0.13706071] [0.26174087 0.90865663 0.3362286 ] [0.59084576 0.7071193 0.49933729] [0.55000574 0.42311267 0.69960415] [0.59751731 0.60551275 0.68209462] [0.51816766 0.73995695 0.32745337]] spacegroup = 2 cell = [[6.4821, 0, 0], [1.3375250027971, 8.5425241250401, 0], [2.4541200864378, 1.5625255436768, 8.0707351174909]] ========================================= Step Time Energy fmax BFGS: 0 16:03:54 -63.797271 26.1399 BFGS: 1 16:03:54 -69.747917 10.3059 BFGS: 2 16:03:54 -73.938941 15.9562 BFGS: 3 16:03:54 -75.237741 22.9618 BFGS: 4 16:03:54 -77.507294 13.8010 BFGS: 5 16:03:54 -78.715532 4.5797 BFGS: 6 16:03:54 -78.699177 5.2164 BFGS: 7 16:03:54 -79.088350 2.0410 BFGS: 8 16:03:54 -79.371464 1.8639 BFGS: 9 16:03:55 -79.619523 2.3107 BFGS: 10 16:03:55 -79.873732 3.0898 BFGS: 11 16:03:55 -80.135917 3.7310 BFGS: 12 16:03:55 -80.391912 4.3634 BFGS: 13 16:03:55 -80.647133 4.9426 BFGS: 14 16:03:55 -80.902997 5.4651 BFGS: 15 16:03:55 -81.160306 5.9346 BFGS: 16 16:03:55 -81.420439 6.3552 BFGS: 17 16:03:55 -81.685054 6.7243 BFGS: 18 16:03:55 -81.956028 7.0464 BFGS: 19 16:03:55 -82.235709 7.3148 BFGS: 20 16:03:55 -82.526373 7.5476 BFGS: 21 16:03:55 -82.831781 7.7290 BFGS: 22 16:03:55 -83.154084 7.8840 BFGS: 23 16:03:55 -83.496875 7.9706 BFGS: 24 16:03:55 -83.859882 8.0861 BFGS: 25 16:03:55 -84.249561 8.0103 BFGS: 26 16:03:55 -84.638690 8.0067 BFGS: 27 16:03:55 -85.030803 8.0969 BFGS: 28 16:03:55 -85.440709 8.1942 BFGS: 29 16:03:55 -85.884031 8.3877 BFGS: 30 16:03:55 -86.371968 8.7447 BFGS: 31 16:03:55 -86.910511 8.7904 BFGS: 32 16:03:55 -87.502820 9.0704 BFGS: 33 16:03:55 -88.154470 8.7627 BFGS: 34 16:03:55 -88.849461 9.8438 BFGS: 35 16:03:55 -89.554254 10.7991 BFGS: 36 16:03:55 -90.333189 11.3247 BFGS: 37 16:03:55 -91.207645 11.4712 BFGS: 38 16:03:56 -92.179711 11.3650 BFGS: 39 16:03:56 -93.250422 11.1045 BFGS: 40 16:03:56 -94.424768 10.7517 BFGS: 41 16:03:56 -95.711128 10.3547 BFGS: 42 16:03:56 -97.121794 9.9425 BFGS: 43 16:03:56 -98.675808 9.5307 BFGS: 44 16:03:56 -100.395634 9.1334 BFGS: 45 16:03:56 -102.312490 8.7561 BFGS: 46 16:03:56 -104.457273 8.3885 BFGS: 47 16:03:56 -106.839699 8.0270 BFGS: 48 16:03:56 -109.202055 7.9435 BFGS: 49 16:03:56 -111.486697 8.0215 BFGS: 50 16:03:56 -113.589581 8.0876 BFGS: 51 16:03:56 -115.364627 8.1969 BFGS: 52 16:03:56 -117.041537 8.3346 BFGS: 53 16:03:56 -118.708087 8.4857 BFGS: 54 16:03:56 -120.381784 8.6404 BFGS: 55 16:03:56 -122.059696 9.9138 BFGS: 56 16:03:56 -123.740844 11.5291 BFGS: 57 16:03:56 -125.413433 13.2269 BFGS: 58 16:03:56 -127.063702 14.9501 BFGS: 59 16:03:56 -128.683950 16.6428 BFGS: 60 16:03:56 -130.251135 18.2348 BFGS: 61 16:03:56 -131.729320 19.6932 BFGS: 62 16:03:56 -133.096555 20.9713 BFGS: 63 16:03:56 -134.381599 22.1611 BFGS: 64 16:03:56 -135.629463 23.2862 BFGS: 65 16:03:56 -136.867904 24.4462 BFGS: 66 16:03:57 -138.108505 25.5751 BFGS: 67 16:03:57 -139.364598 26.8016 BFGS: 68 16:03:57 -140.637195 27.9003 BFGS: 69 16:03:57 -141.934432 29.1794 BFGS: 70 16:03:57 -143.208688 29.9848 BFGS: 71 16:03:57 -144.466742 31.7512 BFGS: 72 16:03:57 -145.696275 32.7905 BFGS: 73 16:03:57 -146.911072 34.3935 BFGS: 74 16:03:57 -148.106568 35.5311 BFGS: 75 16:03:57 -149.291624 36.8295 BFGS: 76 16:03:57 -150.471518 38.0103 BFGS: 77 16:03:57 -151.649933 39.2164 BFGS: 78 16:03:57 -152.829571 40.3920 BFGS: 79 16:03:57 -154.010535 41.5628 BFGS: 80 16:03:57 -155.193568 42.7088 BFGS: 81 16:03:57 -156.379989 43.8284 BFGS: 82 16:03:57 -157.569631 44.9060 BFGS: 83 16:03:58 -158.763313 45.9075 BFGS: 84 16:03:58 -159.962161 46.8862 BFGS: 85 16:03:58 -161.168436 47.6620 BFGS: 86 16:03:58 -162.379307 48.4840 BFGS: 87 16:03:58 -163.597995 49.0351 BFGS: 88 16:03:58 -164.825481 49.6765 BFGS: 89 16:03:59 -166.062498 51.2040 BFGS: 90 16:03:59 -167.305157 52.7024 BFGS: 91 16:03:59 -168.546540 54.1789 BFGS: 92 16:03:59 -169.787178 55.6111 BFGS: 93 16:03:59 -171.026198 57.0153 BFGS: 94 16:03:59 -172.264882 58.3602 BFGS: 95 16:03:59 -173.501069 59.6895 BFGS: 96 16:03:59 -174.732753 60.8968 BFGS: 97 16:03:59 -175.959478 62.1371 BFGS: 98 16:04:00 -177.179890 63.1891 BFGS: 99 16:04:00 -178.400753 64.3033 BFGS: 100 16:04:00 -179.615512 65.1968 BFGS: 101 16:04:00 -180.832356 66.2163 BFGS: 102 16:04:00 -182.038617 66.9926 BFGS: 103 16:04:01 -183.246419 67.9107 BFGS: 104 16:04:01 -184.437852 68.6756 BFGS: 105 16:04:01 -185.625563 69.4423 BFGS: 106 16:04:01 -186.799346 70.3094 BFGS: 107 16:04:01 -187.973005 71.0393 BFGS: 108 16:04:01 -189.136951 73.4228 BFGS: 109 16:04:01 -190.301186 75.1588 BFGS: 110 16:04:02 -191.491096 77.5824 BFGS: 111 16:04:02 -192.645735 79.1995 BFGS: 112 16:04:02 -193.793074 81.3649 BFGS: 113 16:04:02 -194.917477 82.8817 BFGS: 114 16:04:02 -196.030512 84.6915 BFGS: 115 16:04:02 -197.134628 86.1029 BFGS: 116 16:04:02 -198.229862 87.6467 BFGS: 117 16:04:02 -199.316077 88.9649 BFGS: 118 16:04:02 -200.391721 90.2321 BFGS: 119 16:04:02 -201.459926 91.4897 BFGS: 120 16:04:03 -202.524847 92.4010 BFGS: 121 16:04:03 -203.579700 93.6137 BFGS: 122 16:04:03 -204.638495 94.0431 BFGS: 123 16:04:03 -205.685534 95.1526 BFGS: 124 16:04:03 -206.740752 95.2343 BFGS: 125 16:04:03 -207.792257 95.8945 BFGS: 126 16:04:03 -208.856192 95.9172 BFGS: 127 16:04:03 -209.931743 96.0525 BFGS: 128 16:04:04 -211.022347 96.0418 BFGS: 129 16:04:04 -212.130168 95.7533 BFGS: 130 16:04:04 -213.246573 95.6311 BFGS: 131 16:04:04 -214.382847 95.1999 BFGS: 132 16:04:04 -215.539084 94.7660 BFGS: 133 16:04:04 -216.715153 94.2726 BFGS: 134 16:04:04 -217.915334 93.5490 BFGS: 135 16:04:05 -219.134265 92.9157 BFGS: 136 16:04:05 -220.379239 91.9100 BFGS: 137 16:04:05 -221.645274 92.2230 BFGS: 138 16:04:05 -222.940678 92.6923 BFGS: 139 16:04:05 -224.256993 93.1596 BFGS: 140 16:04:05 -225.598833 93.7469 BFGS: 141 16:04:05 -226.961591 94.2833 BFGS: 142 16:04:05 -228.343000 95.4381 BFGS: 143 16:04:06 -229.745931 96.4795 BFGS: 144 16:04:06 -231.161341 97.5853 BFGS: 145 16:04:06 -232.596546 98.4766 BFGS: 146 16:04:06 -234.038331 99.4918 BFGS: 147 16:04:06 -235.504790 100.2371 BFGS: 148 16:04:06 -236.980912 101.0291 BFGS: 149 16:04:07 -238.492061 101.6708 BFGS: 150 16:04:07 -240.023212 102.1171 BFGS: 151 16:04:07 -241.599423 102.7087 BFGS: 152 16:04:07 -243.219053 103.1408 BFGS: 153 16:04:08 -244.889452 104.8449 BFGS: 154 16:04:08 -246.633539 105.3950 BFGS: 155 16:04:08 -248.417625 106.8063 BFGS: 156 16:04:09 -250.296176 107.9878 BFGS: 157 16:04:09 -252.239053 109.0062 BFGS: 158 16:04:09 -254.289863 110.2688 BFGS: 159 16:04:10 -256.392701 111.3331 BFGS: 160 16:04:10 -258.595481 112.2363 BFGS: 161 16:04:10 -260.839612 113.3255 BFGS: 162 16:04:11 -263.157541 114.0115 BFGS: 163 16:04:11 -265.517596 114.7713 BFGS: 164 16:04:11 -267.913958 115.2422 BFGS: 165 16:04:11 -270.356251 115.6265 BFGS: 166 16:04:11 -272.841781 115.7885 BFGS: 167 16:04:11 -275.392545 115.7609 BFGS: 168 16:04:12 -277.993810 115.5590 BFGS: 169 16:04:12 -280.697511 115.0621 BFGS: 170 16:04:12 -283.457035 114.4906 BFGS: 171 16:04:12 -286.384289 113.4531 BFGS: 172 16:04:12 -289.345803 112.4765 BFGS: 173 16:04:12 -292.552395 110.9961 BFGS: 174 16:04:13 -295.776026 109.3423 BFGS: 175 16:04:13 -299.203571 107.7232 BFGS: 176 16:04:13 -302.773335 105.3456 BFGS: 177 16:04:13 -306.444079 103.3358 BFGS: 178 16:04:13 -310.338253 100.4613 BFGS: 179 16:04:14 -314.271887 98.1107 BFGS: 180 16:04:14 -318.388233 94.6794 BFGS: 181 16:04:14 -322.480372 92.3674 BFGS: 182 16:04:14 -326.712965 90.9379 BFGS: 183 16:04:15 -330.762792 89.3197 BFGS: 184 16:04:15 -334.971666 87.6621 BFGS: 185 16:04:15 -339.112392 86.1476 BFGS: 186 16:04:15 -343.514821 85.5713 BFGS: 187 16:04:15 -347.922261 84.5086 BFGS: 188 16:04:16 -352.711361 83.6186 BFGS: 189 16:04:16 -357.555207 82.0314 BFGS: 190 16:04:16 -362.858593 80.6498 BFGS: 191 16:04:16 -368.185673 78.2068 BFGS: 192 16:04:16 -373.871587 75.9700 BFGS: 193 16:04:17 -379.424326 72.2221 BFGS: 194 16:04:17 -384.907458 69.1430 BFGS: 195 16:04:17 -390.302143 64.2352 BFGS: 196 16:04:17 -394.938866 60.7554 BFGS: 197 16:04:18 -399.413997 55.9571 BFGS: 198 16:04:18 -403.173400 52.1676 BFGS: 199 16:04:18 -406.666604 48.1192 BFGS: 200 16:04:18 -409.795653 44.4964 BFGS: 201 16:04:18 -412.730990 40.9955 BFGS: 202 16:04:19 -415.472850 37.7096 BFGS: 203 16:04:19 -418.082400 34.8736 BFGS: 204 16:04:19 -420.571418 33.9009 BFGS: 205 16:04:19 -422.961179 33.4830 BFGS: 206 16:04:20 -425.253914 33.0647 BFGS: 207 16:04:20 -427.458374 32.5968 BFGS: 208 16:04:20 -429.568011 32.0823 BFGS: 209 16:04:20 -431.586724 31.4932 BFGS: 210 16:04:20 -433.500911 30.8425 BFGS: 211 16:04:21 -435.308003 30.0966 BFGS: 212 16:04:21 -437.003250 29.2552 BFGS: 213 16:04:21 -438.576992 28.3277 BFGS: 214 16:04:21 -440.025812 27.3073 BFGS: 215 16:04:22 -441.345436 26.1990 BFGS: 216 16:04:22 -442.537374 25.0159 BFGS: 217 16:04:22 -443.609007 23.7831 BFGS: 218 16:04:22 -444.566949 22.5405 BFGS: 219 16:04:22 -445.428798 21.3253 BFGS: 220 16:04:22 -446.216276 20.1808 BFGS: 221 16:04:23 -446.952971 19.1453 BFGS: 222 16:04:23 -447.662069 18.2354 BFGS: 223 16:04:23 -448.362687 17.4578 BFGS: 224 16:04:23 -449.067955 16.8011 BFGS: 225 16:04:23 -449.786700 16.2578 BFGS: 226 16:04:24 -450.524840 15.8057 BFGS: 227 16:04:24 -451.283908 15.4330 BFGS: 228 16:04:24 -452.065690 15.1265 BFGS: 229 16:04:24 -452.868745 14.8747 BFGS: 230 16:04:25 -453.694579 14.6640 BFGS: 231 16:04:25 -454.541374 14.4922 BFGS: 232 16:04:25 -455.407160 14.3522 BFGS: 233 16:04:25 -456.293281 14.2351 BFGS: 234 16:04:26 -457.196687 14.1399 BFGS: 235 16:04:26 -458.118736 14.1720 BFGS: 236 16:04:26 -459.057087 14.3252 BFGS: 237 16:04:26 -460.012117 14.4830 BFGS: 238 16:04:26 -460.982259 14.6551 BFGS: 239 16:04:27 -461.967115 14.8310 BFGS: 240 16:04:27 -462.966579 15.0203 BFGS: 241 16:04:27 -463.979431 15.2170 BFGS: 242 16:04:27 -465.003837 15.5094 BFGS: 243 16:04:28 -466.039636 15.9937 BFGS: 244 16:04:28 -467.083998 16.4141 BFGS: 245 16:04:28 -468.137739 16.7729 BFGS: 246 16:04:28 -469.198984 17.0465 BFGS: 247 16:04:28 -470.267278 17.2185 BFGS: 248 16:04:29 -471.346896 17.2598 BFGS: 249 16:04:29 -472.446284 17.1419 BFGS: 250 16:04:29 -473.587069 16.8116 BFGS: 251 16:04:29 -474.804526 16.8207 BFGS: 252 16:04:30 -476.150587 16.7126 BFGS: 253 16:04:30 -477.593920 16.4465 BFGS: 254 16:04:30 -479.123629 16.0060 BFGS: 255 16:04:30 -480.790450 15.3787 BFGS: 256 16:04:31 -482.495204 15.1960 BFGS: 257 16:04:31 -484.165622 15.8599 BFGS: 258 16:04:31 -485.772794 16.1954 BFGS: 259 16:04:31 -487.313907 16.2343 BFGS: 260 16:04:31 -488.784922 16.0026 BFGS: 261 16:04:32 -490.185503 15.5680 BFGS: 262 16:04:32 -491.515607 14.9722 BFGS: 263 16:04:32 -492.784614 14.2492 BFGS: 264 16:04:32 -493.985947 13.4228 BFGS: 265 16:04:33 -495.117629 12.5017 BFGS: 266 16:04:33 -496.175839 11.4801 BFGS: 267 16:04:33 -497.148088 11.0259 BFGS: 268 16:04:33 -498.024841 10.8740 BFGS: 269 16:04:34 -498.805520 10.8323 BFGS: 270 16:04:34 -499.492484 11.4388 BFGS: 271 16:04:34 -500.097965 12.2756 BFGS: 272 16:04:34 -500.642678 13.1810 BFGS: 273 16:04:34 -501.151020 14.1016 BFGS: 274 16:04:35 -501.646505 15.0566 BFGS: 275 16:04:35 -502.141233 15.9918 BFGS: 276 16:04:35 -502.642287 16.9580 BFGS: 277 16:04:35 -503.149063 17.8852 BFGS: 278 16:04:36 -503.662260 18.8398 BFGS: 279 16:04:36 -504.176305 19.7330 BFGS: 280 16:04:36 -504.693619 20.6454 BFGS: 281 16:04:36 -505.207009 21.4686 BFGS: 282 16:04:36 -505.721549 22.3007 BFGS: 283 16:04:36 -506.234178 23.0227 BFGS: 284 16:04:36 -506.748861 23.7339 BFGS: 285 16:04:36 -507.261811 24.3130 BFGS: 286 16:04:37 -507.778712 24.8578 BFGS: 287 16:04:37 -508.298674 25.2343 BFGS: 288 16:04:37 -508.828717 25.5672 BFGS: 289 16:04:38 -509.346999 25.6817 BFGS: 290 16:04:38 -509.864199 25.7634 BFGS: 291 16:04:38 -510.375935 25.6614 BFGS: 292 16:04:38 -510.883484 25.6092 BFGS: 293 16:04:38 -511.365981 25.4509 BFGS: 294 16:04:38 -511.820543 25.4133 BFGS: 295 16:04:39 -512.229596 25.2780 BFGS: 296 16:04:39 -512.604095 25.2236 BFGS: 297 16:04:39 -512.939380 25.0360 BFGS: 298 16:04:39 -513.248975 24.8840 BFGS: 299 16:04:39 -513.533352 24.6054 BFGS: 300 16:04:39 -513.802508 24.3827 BFGS: 301 16:04:39 -514.056829 24.0887 BFGS: 302 16:04:39 -514.303275 23.8966 BFGS: 303 16:04:40 -514.540827 23.6830 BFGS: 304 16:04:40 -514.771036 23.5773 BFGS: 305 16:04:40 -514.992300 23.4356 BFGS: 306 16:04:40 -515.203466 23.3665 BFGS: 307 16:04:40 -515.405804 23.2196 BFGS: 308 16:04:41 -515.598075 23.1132 BFGS: 309 16:04:41 -515.784372 22.9042 BFGS: 310 16:04:41 -515.962982 22.7366 BFGS: 311 16:04:41 -516.139120 22.4571 BFGS: 312 16:04:42 -516.309905 22.2259 BFGS: 313 16:04:42 -516.480463 21.8909 BFGS: 314 16:04:42 -516.647383 21.5998 BFGS: 315 16:04:42 -516.814971 21.2275 BFGS: 316 16:04:43 -516.980324 20.8791 BFGS: 317 16:04:43 -517.146496 20.4771 BFGS: 318 16:04:43 -517.311365 20.0804 BFGS: 319 16:04:43 -517.476522 19.6490 BFGS: 320 16:04:44 -517.640671 19.2139 BFGS: 321 16:04:44 -517.804413 18.7503 BFGS: 322 16:04:44 -517.967152 18.2762 BFGS: 323 16:04:44 -518.129174 17.7815 BFGS: 324 16:04:44 -518.289773 17.2745 BFGS: 325 16:04:44 -518.448617 16.7479 BFGS: 326 16:04:44 -518.605658 16.2035 BFGS: 327 16:04:45 -518.760384 15.6413 BFGS: 328 16:04:45 -518.912207 15.0638 BFGS: 329 16:04:45 -519.060753 14.5760 BFGS: 330 16:04:45 -519.204838 14.5403 BFGS: 331 16:04:45 -519.344475 14.5039 BFGS: 332 16:04:45 -519.479008 14.4544 BFGS: 333 16:04:45 -519.608003 14.4049 BFGS: 334 16:04:46 -519.732497 14.3399 BFGS: 335 16:04:46 -519.838412 14.3068 BFGS: 336 16:04:46 -519.939568 14.2881 BFGS: 337 16:04:46 -520.053062 14.3395 BFGS: 338 16:04:46 -520.155930 14.3848 BFGS: 339 16:04:47 -520.262594 14.4908 BFGS: 340 16:04:47 -520.379753 14.6075 BFGS: 341 16:04:47 -520.514080 14.7736 BFGS: 342 16:04:47 -520.679369 14.9299 BFGS: 343 16:04:48 -520.875355 15.1002 BFGS: 344 16:04:48 -521.072072 15.1824 BFGS: 345 16:04:48 -521.249209 15.2026 BFGS: 346 16:04:48 -521.405755 15.1287 BFGS: 347 16:04:49 -521.557336 14.9929 BFGS: 348 16:04:49 -521.710656 14.7683 BFGS: 349 16:04:49 -521.871404 14.4523 BFGS: 350 16:04:49 -522.042499 14.0025 BFGS: 351 16:04:50 -522.225677 13.3973 BFGS: 352 16:04:50 -522.402144 12.6450 BFGS: 353 16:04:50 -522.564357 11.8499 BFGS: 354 16:04:50 -522.697672 11.8306 BFGS: 355 16:04:51 -522.822350 12.1255 BFGS: 356 16:04:51 -522.947824 12.3398 BFGS: 357 16:04:51 -523.067627 12.4766 BFGS: 358 16:04:51 -523.187484 12.5355 BFGS: 359 16:04:51 -523.306161 12.5727 BFGS: 360 16:04:52 -523.426784 12.5504 BFGS: 361 16:04:52 -523.547942 12.5294 BFGS: 362 16:04:52 -523.670118 12.4607 BFGS: 363 16:04:53 -523.792344 12.4026 BFGS: 364 16:04:53 -523.914054 12.3040 BFGS: 365 16:04:53 -524.034732 12.2192 BFGS: 366 16:04:53 -524.153481 12.1028 BFGS: 367 16:04:54 -524.269760 11.9999 BFGS: 368 16:04:54 -524.382833 11.8655 BFGS: 369 16:04:54 -524.492760 11.7484 BFGS: 370 16:04:54 -524.598780 11.5964 BFGS: 371 16:04:55 -524.701490 11.4680 BFGS: 372 16:04:55 -524.800296 11.6092 BFGS: 373 16:04:55 -524.896345 11.7654 BFGS: 374 16:04:55 -524.988843 11.9227 BFGS: 375 16:04:55 -525.079549 12.0541 BFGS: 376 16:04:56 -525.167387 12.1887 BFGS: 377 16:04:56 -525.254531 12.2837 BFGS: 378 16:04:56 -525.339529 12.3853 BFGS: 379 16:04:56 -525.425140 12.4316 BFGS: 380 16:04:57 -525.509168 12.4931 BFGS: 381 16:04:57 -525.594897 12.4774 BFGS: 382 16:04:57 -525.679494 12.4800 BFGS: 383 16:04:58 -525.766338 12.4025 BFGS: 384 16:04:58 -525.852632 12.3391 BFGS: 385 16:04:58 -525.941437 12.1910 BFGS: 386 16:04:59 -526.030055 12.0518 BFGS: 387 16:04:59 -526.121180 11.8324 BFGS: 388 16:04:59 -526.212258 11.6128 BFGS: 389 16:04:59 -526.305673 11.3161 BFGS: 390 16:05:00 -526.399006 11.0095 BFGS: 391 16:05:00 -526.494072 10.6366 BFGS: 392 16:05:00 -526.588905 10.2465 BFGS: 393 16:05:00 -526.684787 9.7995 BFGS: 394 16:05:00 -526.780026 9.3358 BFGS: 395 16:05:00 -526.875152 8.8300 BFGS: 396 16:05:01 -526.968884 8.6027 BFGS: 397 16:05:01 -527.061152 8.7794 BFGS: 398 16:05:01 -527.150937 8.9468 BFGS: 399 16:05:01 -527.238010 9.0938 BFGS: 400 16:05:01 -527.321454 9.2244 BFGS: 401 16:05:01 -527.401073 9.3238 BFGS: 402 16:05:01 -527.476417 9.3973 BFGS: 403 16:05:01 -527.547664 9.4305 BFGS: 404 16:05:01 -527.614940 9.4226 BFGS: 405 16:05:01 -527.678991 9.3583 BFGS: 406 16:05:02 -527.740163 9.2452 BFGS: 407 16:05:02 -527.799222 9.0695 BFGS: 408 16:05:02 -527.857522 8.8455 BFGS: 409 16:05:02 -527.915233 8.5615 BFGS: 410 16:05:02 -527.976294 8.2465 BFGS: 411 16:05:02 -528.036299 7.9367 BFGS: 412 16:05:02 -528.106975 7.6758 BFGS: 413 16:05:02 -528.165584 7.5881 BFGS: 414 16:05:02 -528.237937 7.6821 BFGS: 415 16:05:03 -528.301596 7.9036 BFGS: 416 16:05:03 -528.371937 8.1964 BFGS: 417 16:05:03 -528.441120 8.5043 BFGS: 418 16:05:03 -528.518161 8.7816 BFGS: 419 16:05:03 -528.602556 9.0420 BFGS: 420 16:05:03 -528.700376 9.2310 BFGS: 421 16:05:03 -528.810362 9.3935 BFGS: 422 16:05:03 -528.936133 9.4797 BFGS: 423 16:05:03 -529.073839 9.5314 BFGS: 424 16:05:04 -529.225368 9.5137 BFGS: 425 16:05:04 -529.388083 9.4539 BFGS: 426 16:05:04 -529.561246 9.3295 BFGS: 427 16:05:04 -529.742743 9.1568 BFGS: 428 16:05:04 -529.930960 8.9210 BFGS: 429 16:05:04 -530.124546 8.6280 BFGS: 430 16:05:04 -530.320914 8.2643 BFGS: 431 16:05:05 -530.520447 7.8252 BFGS: 432 16:05:05 -530.719541 7.2957 BFGS: 433 16:05:05 -530.915869 6.6588 BFGS: 434 16:05:06 -531.107477 5.8779 BFGS: 435 16:05:06 -531.291443 5.3162 BFGS: 436 16:05:06 -531.462113 5.0903 BFGS: 437 16:05:06 -531.586793 4.6913 BFGS: 438 16:05:06 -531.659898 4.1547 BFGS: 439 16:05:07 -531.733764 3.6125 BFGS: 440 16:05:07 -531.799412 2.9809 BFGS: 441 16:05:07 -531.834407 2.7097 BFGS: 442 16:05:07 -531.868832 2.3495 BFGS: 443 16:05:08 -531.887766 2.1732 BFGS: 444 16:05:08 -531.901328 1.9328 BFGS: 445 16:05:08 -531.916023 2.1275 BFGS: 446 16:05:08 -531.922038 2.3028 BFGS: 447 16:05:09 -531.926699 2.3541 BFGS: 448 16:05:09 -531.932699 2.3512 BFGS: 449 16:05:09 -531.940920 2.3089 BFGS: 450 16:05:09 -531.948654 2.2382 BFGS: 451 16:05:10 -531.956769 2.1520 BFGS: 452 16:05:10 -531.965182 2.0534 BFGS: 453 16:05:10 -531.973922 2.0179 BFGS: 454 16:05:10 -531.982834 1.9964 BFGS: 455 16:05:11 -531.991930 1.9585 BFGS: 456 16:05:11 -532.001104 1.9131 BFGS: 457 16:05:11 -532.010355 1.8560 BFGS: 458 16:05:11 -532.019620 1.7928 BFGS: 459 16:05:12 -532.028854 1.7201 BFGS: 460 16:05:12 -532.038005 1.6416 BFGS: 461 16:05:12 -532.046995 1.5551 BFGS: 462 16:05:12 -532.055671 1.4661 BFGS: 463 16:05:13 -532.063959 1.3721 BFGS: 464 16:05:13 -532.071507 1.3210 BFGS: 465 16:05:13 -532.078105 1.2665 BFGS: 466 16:05:13 -532.083604 1.1973 BFGS: 467 16:05:14 -532.088216 1.1889 BFGS: 468 16:05:14 -532.091654 1.1634 BFGS: 469 16:05:14 -532.096961 1.1061 BFGS: 470 16:05:14 -532.102994 1.1309 BFGS: 471 16:05:14 -532.110410 1.1130 BFGS: 472 16:05:15 -532.119104 1.0759 BFGS: 473 16:05:15 -532.128520 0.8218 BFGS: 474 16:05:15 -532.135538 0.5959 BFGS: 475 16:05:15 -532.141680 0.5735 BFGS: 476 16:05:16 -532.145842 0.5441 BFGS: 477 16:05:16 -532.149317 0.4446 BFGS: 478 16:05:16 -532.151232 0.3283 BFGS: 479 16:05:16 -532.152174 0.1653 BFGS: 480 16:05:17 -532.152597 0.0971 BFGS: 481 16:05:17 -532.152757 0.0552 BFGS: 482 16:05:17 -532.152816 0.0410 BFGS: 483 16:05:17 -532.152842 0.0299 BFGS: 484 16:05:17 -532.152855 0.0153 BFGS: 485 16:05:18 -532.152860 0.0101 BFGS: 486 16:05:18 -532.152862 0.0042 BFGS: 487 16:05:18 -532.152863 0.0032 BFGS: 488 16:05:18 -532.152863 0.0015 BFGS: 489 16:05:19 -532.152863 0.0013 BFGS: 490 16:05:19 -532.152863 0.0010 BFGS: 491 16:05:19 -532.152863 0.0006 BFGS: 492 16:05:19 -532.152863 0.0002 BFGS: 493 16:05:20 -532.152863 0.0001 BFGS: 494 16:05:20 -532.152863 0.0001 BFGS: 495 16:05:20 -532.152863 0.0000 BFGS: 496 16:05:20 -532.152863 0.0000 BFGS: 497 16:05:21 -532.152863 0.0000 BFGS: 498 16:05:21 -532.152863 0.0000 BFGS: 499 16:05:21 -532.152863 0.0000 BFGS: 500 16:05:21 -532.152863 0.0000 BFGS: 501 16:05:21 -532.152863 0.0000 BFGS: 502 16:05:22 -532.152863 0.0000 BFGS: 503 16:05:22 -532.152863 0.0000 BFGS: 504 16:05:22 -532.152863 0.0000 BFGS: 505 16:05:23 -532.152863 0.0000 BFGS: 506 16:05:23 -532.152863 0.0000 BFGS: 507 16:05:23 -532.152863 0.0000 BFGS: 508 16:05:23 -532.152863 0.0000 BFGS: 509 16:05:24 -532.152863 0.0000 BFGS: 510 16:05:24 -532.152863 0.0000 Minimization converged after 510 steps. Maximum force component: 1.502783202045332e-08 eV/Angstrom Maximum stress component: 5.1061477349612e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.17652567 0.57191162 0.59694831] [0.82347433 0.42808838 0.40305169] [0.25619362 0.48401686 0.06216256] [0.74380638 0.51598314 0.93783744] [0.16172622 0.82016958 0.15884535] [0.83827378 0.17983042 0.84115465] [0.05175584 0.89814549 0.71185573] [0.94824416 0.10185451 0.28814427] [0.85195689 0.71597956 0.51866037] [0.14804311 0.28402044 0.48133963] [0.54911964 0.55316605 0.62556245] [0.45088036 0.44683395 0.37443755] [0.54390837 0.86174148 0.71164459] [0.45609163 0.13825852 0.28835541] [0.64043897 0.78862469 0.2030321 ] [0.35956103 0.21137531 0.7969679 ]] cellpar = Cell([[3.9894900622220955, -1.1925260297124485, 0.10934627863404335], [0.44306138344099805, 4.938102703727422, 1.308662389636306], [0.8365264801792377, -0.052466584335399226, 4.003320542462473]]) forces = [[ 2.57492881e-09 -3.63798114e-09 -4.64788201e-09] [-2.57492881e-09 3.63798114e-09 4.64788201e-09] [ 5.59376644e-11 1.42431338e-09 -9.93312103e-09] [-5.59376644e-11 -1.42431338e-09 9.93312103e-09] [-3.55497295e-10 -1.81532038e-09 2.55212660e-09] [ 3.55497295e-10 1.81532038e-09 -2.55212660e-09] [-4.49196315e-09 7.30652654e-09 -2.28761345e-09] [ 4.49196315e-09 -7.30652654e-09 2.28761345e-09] [-1.50278320e-08 -1.40088320e-09 1.58294493e-09] [ 1.50278320e-08 1.40088320e-09 -1.58294493e-09] [ 2.42405769e-09 -3.93403852e-09 3.03525319e-09] [-2.42405769e-09 3.93403852e-09 -3.03525319e-09] [ 4.52305233e-09 1.02486369e-09 -5.76017852e-09] [-4.52305233e-09 -1.02486369e-09 5.76017852e-09] [ 1.53445691e-09 -6.23966933e-09 -1.07992605e-08] [-1.53445691e-09 6.23966933e-09 1.07992605e-08]] stress = [ 3.59429648e-10 -1.51395878e-10 -5.10614773e-10 -5.31600728e-11 1.03206380e-10 8.83076724e-11] energy per atom = -33.25955394502087 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0