element(s): ['Cl', 'O', 'Si'] AFLOW prototype label: A8B2C3_oP52_62_2c3d_d_cd Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', '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: ['11.4466', '1.8473433', '0.58392012', '0.82129257', '0.27924809', '0.62341343', '0.91537065', '0.79727643', '0.9776283', '0.9315697', '0.61971656', '0.96519718', '0.19872719', '0.55860135', '0.96065705', '0.064418078', '0.58479232', '0.39305085', '0.14237287', '0.68792521', '0.12278643', '0.087615355', '0.61719168', '0.10984376'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'O', 'Si', 'Si'] representative atom coordinates = [[0.82129257 0.25 0.27924809] [0.62341343 0.25 0.91537065] [0.9315697 0.61971656 0.96519718] [0.19872719 0.55860135 0.96065705] [0.06441808 0.58479232 0.39305085] [0.14237287 0.68792521 0.12278643] [0.79727643 0.25 0.9776283 ] [0.08761536 0.61719168 0.10984376]] spacegroup = 62 cell = [[11.4466, 0, 0], [0, 21.1458, 0], [0, 0, 6.6839]] ========================================= Step Time Energy fmax BFGS: 0 14:05:38 -206.144294 25.6665 BFGS: 1 14:05:39 -221.371807 10.3031 BFGS: 2 14:05:39 -231.373348 12.8078 BFGS: 3 14:05:39 -236.738704 12.4535 BFGS: 4 14:05:40 -240.345291 3.2846 BFGS: 5 14:05:40 -241.369593 2.0623 BFGS: 6 14:05:40 -241.766367 2.7012 BFGS: 7 14:05:40 -242.178111 3.0577 BFGS: 8 14:05:40 -242.615450 3.4820 BFGS: 9 14:05:40 -243.070762 3.8432 BFGS: 10 14:05:40 -243.537734 4.1758 BFGS: 11 14:05:40 -244.012879 4.4978 BFGS: 12 14:05:40 -244.494048 4.8138 BFGS: 13 14:05:40 -244.980263 5.1330 BFGS: 14 14:05:40 -245.470284 5.4466 BFGS: 15 14:05:41 -245.962626 5.7564 BFGS: 16 14:05:41 -246.457268 6.0705 BFGS: 17 14:05:41 -246.953682 6.3853 BFGS: 18 14:05:41 -247.451424 6.6963 BFGS: 19 14:05:41 -247.950416 7.0081 BFGS: 20 14:05:41 -248.450501 7.3169 BFGS: 21 14:05:42 -248.952434 7.6249 BFGS: 22 14:05:42 -249.449535 7.9516 BFGS: 23 14:05:42 -250.160508 8.0148 BFGS: 24 14:05:42 -250.900054 8.0458 BFGS: 25 14:05:42 -251.794406 8.0828 BFGS: 26 14:05:43 -252.828917 8.1486 BFGS: 27 14:05:43 -254.046726 8.1697 BFGS: 28 14:05:43 -255.489433 8.2067 BFGS: 29 14:05:43 -257.282833 8.2208 BFGS: 30 14:05:44 -259.469502 8.3712 BFGS: 31 14:05:44 -262.312005 8.4867 BFGS: 32 14:05:44 -266.120476 8.5585 BFGS: 33 14:05:44 -270.486058 8.5472 BFGS: 34 14:05:45 -272.451955 8.6993 BFGS: 35 14:05:45 -273.279895 8.9279 BFGS: 36 14:05:45 -273.968453 9.1618 BFGS: 37 14:05:45 -274.623752 9.3711 BFGS: 38 14:05:45 -275.261232 9.5600 BFGS: 39 14:05:45 -275.881511 9.7201 BFGS: 40 14:05:45 -276.501931 9.8710 BFGS: 41 14:05:45 -277.113471 9.9986 BFGS: 42 14:05:46 -277.729468 10.1207 BFGS: 43 14:05:46 -278.342228 10.2263 BFGS: 44 14:05:46 -278.955727 10.3220 BFGS: 45 14:05:46 -279.570000 10.4109 BFGS: 46 14:05:46 -280.188163 10.4943 BFGS: 47 14:05:46 -280.814199 10.5730 BFGS: 48 14:05:46 -281.449502 10.6480 BFGS: 49 14:05:47 -282.095336 10.7206 BFGS: 50 14:05:47 -282.754911 10.7900 BFGS: 51 14:05:47 -283.431511 10.8822 BFGS: 52 14:05:47 -284.129096 11.0085 BFGS: 53 14:05:47 -284.850988 11.1209 BFGS: 54 14:05:47 -285.601396 11.2228 BFGS: 55 14:05:47 -286.385010 11.3230 BFGS: 56 14:05:47 -287.208958 11.4027 BFGS: 57 14:05:47 -288.078825 11.4750 BFGS: 58 14:05:47 -289.004402 11.5437 BFGS: 59 14:05:48 -289.999047 11.5907 BFGS: 60 14:05:48 -291.072545 11.6287 BFGS: 61 14:05:48 -292.240375 11.6496 BFGS: 62 14:05:48 -293.522555 11.6606 BFGS: 63 14:05:48 -294.941870 11.6515 BFGS: 64 14:05:48 -296.528634 11.6309 BFGS: 65 14:05:48 -298.319393 11.5902 BFGS: 66 14:05:49 -300.362345 11.5335 BFGS: 67 14:05:49 -302.716554 11.4551 BFGS: 68 14:05:49 -305.456634 11.3615 BFGS: 69 14:05:49 -308.689051 11.2491 BFGS: 70 14:05:49 -312.357883 11.1301 BFGS: 71 14:05:49 -316.302915 11.0109 BFGS: 72 14:05:49 -320.537111 10.8979 BFGS: 73 14:05:50 -325.050828 10.7915 BFGS: 74 14:05:50 -329.790071 10.6943 BFGS: 75 14:05:50 -334.657473 10.6010 BFGS: 76 14:05:50 -339.454096 10.4600 BFGS: 77 14:05:51 -343.430149 10.3643 BFGS: 78 14:05:51 -346.820847 10.2857 BFGS: 79 14:05:51 -350.149034 10.2424 BFGS: 80 14:05:51 -353.106700 10.7440 BFGS: 81 14:05:52 -356.305460 11.1888 BFGS: 82 14:05:52 -359.124373 13.2658 BFGS: 83 14:05:52 -362.029714 14.5452 BFGS: 84 14:05:52 -364.764924 16.6189 BFGS: 85 14:05:53 -367.520820 18.2739 BFGS: 86 14:05:53 -370.186978 20.5019 BFGS: 87 14:05:53 -372.902516 22.3360 BFGS: 88 14:05:53 -375.587574 24.7787 BFGS: 89 14:05:53 -378.363010 26.8701 BFGS: 90 14:05:54 -381.139672 29.5569 BFGS: 91 14:05:54 -383.969932 32.1817 BFGS: 92 14:05:54 -386.791512 35.2437 BFGS: 93 14:05:55 -389.623982 38.2742 BFGS: 94 14:05:55 -392.402648 41.7428 BFGS: 95 14:05:56 -395.171234 44.9609 BFGS: 96 14:05:56 -397.847724 48.7362 BFGS: 97 14:05:57 -400.513943 51.8969 BFGS: 98 14:05:57 -403.055555 55.7599 BFGS: 99 14:05:58 -405.580367 58.6743 BFGS: 100 14:05:58 -407.959516 62.1320 BFGS: 101 14:05:58 -410.282445 64.6345 BFGS: 102 14:05:58 -412.465845 67.2894 BFGS: 103 14:05:59 -414.578210 69.2293 BFGS: 104 14:05:59 -416.599883 71.1096 BFGS: 105 14:05:59 -418.580857 72.5722 BFGS: 106 14:05:59 -420.522625 73.9294 BFGS: 107 14:05:59 -422.446102 75.0399 BFGS: 108 14:06:00 -424.348064 76.0334 BFGS: 109 14:06:00 -426.232598 76.8391 BFGS: 110 14:06:00 -428.092613 77.5259 BFGS: 111 14:06:00 -429.928274 78.0653 BFGS: 112 14:06:01 -431.735511 78.5082 BFGS: 113 14:06:01 -433.516052 78.8451 BFGS: 114 14:06:01 -435.269224 79.1176 BFGS: 115 14:06:02 -436.998517 79.3160 BFGS: 116 14:06:02 -438.705956 79.4816 BFGS: 117 14:06:02 -440.393520 79.6024 BFGS: 118 14:06:02 -442.066193 79.7033 BFGS: 119 14:06:02 -443.726500 79.7817 BFGS: 120 14:06:02 -445.376970 79.8481 BFGS: 121 14:06:03 -447.021089 79.8995 BFGS: 122 14:06:03 -448.658951 79.9528 BFGS: 123 14:06:03 -450.291765 79.9809 BFGS: 124 14:06:03 -451.917257 80.0218 BFGS: 125 14:06:03 -453.537726 80.0362 BFGS: 126 14:06:04 -455.150333 80.0658 BFGS: 127 14:06:04 -456.759024 80.0548 BFGS: 128 14:06:04 -458.358534 80.0880 BFGS: 129 14:06:04 -459.956593 80.0381 BFGS: 130 14:06:05 -461.540067 80.0779 BFGS: 131 14:06:05 -463.124046 79.9809 BFGS: 132 14:06:05 -464.692349 79.9620 BFGS: 133 14:06:06 -466.255662 79.8679 BFGS: 134 14:06:06 -467.806386 79.7795 BFGS: 135 14:06:06 -469.349287 79.6552 BFGS: 136 14:06:06 -470.882010 79.5125 BFGS: 137 14:06:07 -472.404741 79.3338 BFGS: 138 14:06:07 -473.916463 79.1290 BFGS: 139 14:06:07 -475.417960 78.8900 BFGS: 140 14:06:07 -476.908641 78.6229 BFGS: 141 14:06:07 -478.388684 78.3234 BFGS: 142 14:06:08 -479.858458 77.9915 BFGS: 143 14:06:08 -481.318186 77.6319 BFGS: 144 14:06:08 -482.768382 77.2450 BFGS: 145 14:06:08 -484.209092 76.8335 BFGS: 146 14:06:08 -485.641568 76.3852 BFGS: 147 14:06:09 -487.065241 75.9266 BFGS: 148 14:06:09 -488.483144 75.4415 BFGS: 149 14:06:09 -489.894877 74.9408 BFGS: 150 14:06:09 -491.303079 74.4172 BFGS: 151 14:06:09 -492.706937 73.8893 BFGS: 152 14:06:10 -494.109186 73.3385 BFGS: 153 14:06:10 -495.510015 72.7872 BFGS: 154 14:06:10 -496.910093 72.2317 BFGS: 155 14:06:10 -498.310899 71.6633 BFGS: 156 14:06:10 -499.711117 71.0904 BFGS: 157 14:06:11 -501.112604 70.5064 BFGS: 158 14:06:11 -502.515348 69.9188 BFGS: 159 14:06:11 -503.919602 69.3263 BFGS: 160 14:06:11 -505.331005 68.7108 BFGS: 161 14:06:12 -506.709758 69.5279 BFGS: 162 14:06:12 -508.275520 69.1464 BFGS: 163 14:06:12 -510.005690 68.7959 BFGS: 164 14:06:13 -512.006296 67.8971 BFGS: 165 14:06:13 -514.029475 67.4114 BFGS: 166 14:06:13 -515.538523 68.1024 BFGS: 167 14:06:14 -517.924666 67.3272 BFGS: 168 14:06:14 -519.895671 67.0538 BFGS: 169 14:06:14 -523.004178 65.0470 BFGS: 170 14:06:14 -526.571917 63.0461 BFGS: 171 14:06:14 -530.574682 60.3575 BFGS: 172 14:06:15 -534.666039 58.3250 BFGS: 173 14:06:15 -539.368522 54.9872 BFGS: 174 14:06:15 -543.904384 54.0247 BFGS: 175 14:06:15 -548.242298 53.8417 BFGS: 176 14:06:15 -550.368276 53.4702 BFGS: 177 14:06:15 -552.628640 53.4713 BFGS: 178 14:06:16 -554.876826 53.4757 BFGS: 179 14:06:16 -557.136999 53.4640 BFGS: 180 14:06:16 -559.531477 53.2687 BFGS: 181 14:06:17 -561.998545 53.5356 BFGS: 182 14:06:17 -564.417439 53.7489 BFGS: 183 14:06:17 -566.760929 53.9993 BFGS: 184 14:06:17 -569.100759 54.2435 BFGS: 185 14:06:18 -571.480213 54.5003 BFGS: 186 14:06:18 -573.928944 54.7599 BFGS: 187 14:06:18 -576.468035 55.0251 BFGS: 188 14:06:19 -579.111682 55.2889 BFGS: 189 14:06:19 -581.880499 55.5498 BFGS: 190 14:06:19 -584.792384 55.7987 BFGS: 191 14:06:19 -587.868945 56.0255 BFGS: 192 14:06:20 -591.134558 56.2157 BFGS: 193 14:06:20 -594.617947 56.3590 BFGS: 194 14:06:20 -598.360645 56.4395 BFGS: 195 14:06:20 -602.397091 56.4341 BFGS: 196 14:06:21 -606.779370 56.3198 BFGS: 197 14:06:21 -611.570670 56.0726 BFGS: 198 14:06:21 -616.836977 55.6580 BFGS: 199 14:06:21 -622.670362 55.0455 BFGS: 200 14:06:22 -629.185137 54.1898 BFGS: 201 14:06:22 -636.510006 53.0588 BFGS: 202 14:06:22 -644.841620 51.6062 BFGS: 203 14:06:22 -654.041358 49.8548 BFGS: 204 14:06:22 -664.003243 47.8364 BFGS: 205 14:06:22 -674.686306 45.5561 BFGS: 206 14:06:23 -685.916487 43.0824 BFGS: 207 14:06:23 -695.368862 40.5827 BFGS: 208 14:06:23 -702.280574 38.3995 BFGS: 209 14:06:23 -707.590028 36.5952 BFGS: 210 14:06:24 -711.840483 35.0958 BFGS: 211 14:06:24 -715.445618 33.8317 BFGS: 212 14:06:24 -718.588782 32.7040 BFGS: 213 14:06:24 -721.451158 31.7309 BFGS: 214 14:06:25 -724.054052 30.7711 BFGS: 215 14:06:25 -726.547745 29.9960 BFGS: 216 14:06:25 -728.848726 29.1065 BFGS: 217 14:06:26 -731.113968 28.4164 BFGS: 218 14:06:26 -733.242080 27.6584 BFGS: 219 14:06:26 -735.332894 27.0038 BFGS: 220 14:06:27 -737.315091 26.3132 BFGS: 221 14:06:27 -739.300581 25.7401 BFGS: 222 14:06:27 -741.178090 25.0800 BFGS: 223 14:06:27 -743.045443 24.5231 BFGS: 224 14:06:28 -744.845219 23.9328 BFGS: 225 14:06:28 -746.603770 23.3881 BFGS: 226 14:06:28 -748.315086 22.8328 BFGS: 227 14:06:28 -749.981438 22.3053 BFGS: 228 14:06:29 -751.605982 21.7651 BFGS: 229 14:06:29 -753.188514 21.2484 BFGS: 230 14:06:29 -754.732040 20.7222 BFGS: 231 14:06:30 -756.234609 20.2110 BFGS: 232 14:06:30 -757.701307 19.6910 BFGS: 233 14:06:30 -759.126733 19.1850 BFGS: 234 14:06:31 -760.517347 18.6673 BFGS: 235 14:06:31 -761.869468 18.1629 BFGS: 236 14:06:31 -763.188998 17.6496 BFGS: 237 14:06:31 -764.471897 17.1460 BFGS: 238 14:06:32 -765.722715 16.6352 BFGS: 239 14:06:32 -766.938282 16.1331 BFGS: 240 14:06:32 -768.123415 15.6258 BFGS: 241 14:06:32 -769.273792 15.1251 BFGS: 242 14:06:33 -770.394812 14.6221 BFGS: 243 14:06:33 -771.483110 14.1238 BFGS: 244 14:06:34 -772.544139 13.6262 BFGS: 245 14:06:34 -773.573606 13.1297 BFGS: 246 14:06:34 -774.577678 12.6404 BFGS: 247 14:06:35 -775.550419 12.1483 BFGS: 248 14:06:35 -776.500512 11.9117 BFGS: 249 14:06:36 -777.419501 11.8126 BFGS: 250 14:06:36 -778.319184 11.6635 BFGS: 251 14:06:36 -779.189566 11.5727 BFGS: 252 14:06:36 -780.043275 11.4184 BFGS: 253 14:06:37 -780.869763 11.3329 BFGS: 254 14:06:37 -781.680980 11.1799 BFGS: 255 14:06:37 -782.467871 11.0915 BFGS: 256 14:06:38 -783.240610 10.9499 BFGS: 257 14:06:38 -783.992398 10.8568 BFGS: 258 14:06:38 -784.730308 10.7319 BFGS: 259 14:06:39 -785.451304 10.6358 BFGS: 260 14:06:39 -786.159784 10.5204 BFGS: 261 14:06:39 -786.854042 10.4274 BFGS: 262 14:06:39 -787.537583 10.3201 BFGS: 263 14:06:40 -788.209501 10.2313 BFGS: 264 14:06:40 -788.872391 10.1327 BFGS: 265 14:06:40 -789.525860 10.0499 BFGS: 266 14:06:41 -790.172100 9.9596 BFGS: 267 14:06:41 -790.811021 9.8830 BFGS: 268 14:06:41 -791.444318 9.8019 BFGS: 269 14:06:41 -792.072035 9.7323 BFGS: 270 14:06:42 -792.695718 9.6591 BFGS: 271 14:06:42 -793.315384 9.5968 BFGS: 272 14:06:42 -793.932622 9.5310 BFGS: 273 14:06:43 -794.547114 9.4778 BFGS: 274 14:06:43 -795.160412 9.4172 BFGS: 275 14:06:43 -795.772128 9.3690 BFGS: 276 14:06:43 -796.383582 9.3166 BFGS: 277 14:06:43 -796.994674 9.5634 BFGS: 278 14:06:44 -797.607463 9.8672 BFGS: 279 14:06:44 -798.220179 10.0623 BFGS: 280 14:06:45 -798.824929 10.1132 BFGS: 281 14:06:45 -799.453487 10.3850 BFGS: 282 14:06:46 -800.087881 10.5959 BFGS: 283 14:06:46 -800.734313 10.8008 BFGS: 284 14:06:46 -801.394698 10.9822 BFGS: 285 14:06:47 -802.070980 11.1449 BFGS: 286 14:06:47 -802.764412 11.2932 BFGS: 287 14:06:47 -803.476672 11.4267 BFGS: 288 14:06:48 -804.209185 11.5477 BFGS: 289 14:06:48 -804.963589 11.6663 BFGS: 290 14:06:48 -805.739819 11.7618 BFGS: 291 14:06:48 -806.539431 11.8564 BFGS: 292 14:06:49 -807.363430 11.9470 BFGS: 293 14:06:49 -808.212380 12.0255 BFGS: 294 14:06:49 -809.086594 12.1015 BFGS: 295 14:06:50 -809.986756 12.1717 BFGS: 296 14:06:50 -810.913281 12.2403 BFGS: 297 14:06:50 -811.866766 12.3047 BFGS: 298 14:06:50 -812.847675 12.3650 BFGS: 299 14:06:51 -813.855965 12.4222 BFGS: 300 14:06:51 -814.892638 12.4767 BFGS: 301 14:06:51 -815.957968 12.5294 BFGS: 302 14:06:51 -817.051617 12.5795 BFGS: 303 14:06:52 -818.172738 12.6281 BFGS: 304 14:06:52 -819.322347 12.6741 BFGS: 305 14:06:52 -820.500560 12.7175 BFGS: 306 14:06:52 -821.707663 12.7600 BFGS: 307 14:06:53 -822.943165 12.7990 BFGS: 308 14:06:53 -824.206657 12.8335 BFGS: 309 14:06:54 -825.497815 12.8674 BFGS: 310 14:06:54 -826.814984 12.8984 BFGS: 311 14:06:54 -828.159296 12.9281 BFGS: 312 14:06:55 -829.530053 12.9537 BFGS: 313 14:06:55 -830.926736 13.0380 BFGS: 314 14:06:55 -832.348788 13.2559 BFGS: 315 14:06:55 -833.795679 13.4768 BFGS: 316 14:06:56 -835.267141 13.7031 BFGS: 317 14:06:56 -836.762320 13.9291 BFGS: 318 14:06:57 -838.280330 14.1571 BFGS: 319 14:06:57 -839.820780 14.3870 BFGS: 320 14:06:57 -841.383052 14.6230 BFGS: 321 14:06:57 -842.967141 14.8562 BFGS: 322 14:06:57 -844.571618 15.0901 BFGS: 323 14:06:58 -846.195839 15.3244 BFGS: 324 14:06:58 -847.838605 15.5590 BFGS: 325 14:06:58 -849.499166 15.7954 BFGS: 326 14:06:58 -851.176464 16.0295 BFGS: 327 14:06:59 -852.869791 16.2631 BFGS: 328 14:06:59 -854.578636 16.4947 BFGS: 329 14:07:00 -856.302052 16.7307 BFGS: 330 14:07:00 -858.038797 16.9583 BFGS: 331 14:07:01 -859.787883 17.1824 BFGS: 332 14:07:01 -861.548455 17.4036 BFGS: 333 14:07:01 -863.319905 17.6274 BFGS: 334 14:07:01 -865.100400 17.8460 BFGS: 335 14:07:02 -866.887444 18.0524 BFGS: 336 14:07:02 -868.682527 18.2565 BFGS: 337 14:07:02 -870.482220 18.4535 BFGS: 338 14:07:02 -872.285189 18.6531 BFGS: 339 14:07:03 -874.088287 18.8355 BFGS: 340 14:07:03 -875.891582 19.0105 BFGS: 341 14:07:03 -877.693065 19.1772 BFGS: 342 14:07:03 -879.490856 19.3354 BFGS: 343 14:07:04 -881.283514 19.4900 BFGS: 344 14:07:04 -883.070063 19.6304 BFGS: 345 14:07:04 -884.846728 19.7632 BFGS: 346 14:07:04 -886.611284 19.8848 BFGS: 347 14:07:04 -888.363875 19.9951 BFGS: 348 14:07:04 -890.101645 20.0950 BFGS: 349 14:07:05 -891.822301 20.1847 BFGS: 350 14:07:05 -893.524301 20.2685 BFGS: 351 14:07:05 -895.206951 20.3408 BFGS: 352 14:07:05 -896.866568 20.4010 BFGS: 353 14:07:06 -898.501768 20.4520 BFGS: 354 14:07:06 -900.110748 20.4949 BFGS: 355 14:07:06 -901.694030 20.5353 BFGS: 356 14:07:06 -903.253554 20.5654 BFGS: 357 14:07:06 -904.791583 20.5940 BFGS: 358 14:07:07 -906.312455 20.6169 BFGS: 359 14:07:07 -907.817965 20.6376 BFGS: 360 14:07:07 -909.311285 20.6572 BFGS: 361 14:07:07 -910.794647 20.6765 BFGS: 362 14:07:08 -912.270252 20.6979 BFGS: 363 14:07:08 -913.738124 20.7325 BFGS: 364 14:07:08 -915.208763 20.7561 BFGS: 365 14:07:09 -916.670938 20.7820 BFGS: 366 14:07:09 -918.133706 20.8134 BFGS: 367 14:07:09 -919.598645 20.8395 BFGS: 368 14:07:09 -921.059868 20.8709 BFGS: 369 14:07:09 -922.522786 20.9063 BFGS: 370 14:07:10 -923.989467 20.9374 BFGS: 371 14:07:10 -925.453613 20.9703 BFGS: 372 14:07:10 -926.920470 21.0039 BFGS: 373 14:07:10 -928.388359 21.0430 BFGS: 374 14:07:11 -929.858974 21.0780 BFGS: 375 14:07:11 -931.330824 21.1141 BFGS: 376 14:07:11 -932.804860 21.1506 BFGS: 377 14:07:11 -934.280910 21.1943 BFGS: 378 14:07:12 -935.763795 21.2303 BFGS: 379 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14:10:45 -1576.285152 3.2355 BFGS: 1008 14:10:46 -1576.295862 3.1006 BFGS: 1009 14:10:46 -1576.303384 3.0261 BFGS: 1010 14:10:46 -1576.309475 3.0381 BFGS: 1011 14:10:47 -1576.315286 3.0831 BFGS: 1012 14:10:47 -1576.321726 3.1646 BFGS: 1013 14:10:47 -1576.328695 3.3116 BFGS: 1014 14:10:48 -1576.335847 3.4091 BFGS: 1015 14:10:48 -1576.343126 3.3605 BFGS: 1016 14:10:48 -1576.350573 3.2559 BFGS: 1017 14:10:49 -1576.358719 3.1776 BFGS: 1018 14:10:49 -1576.368893 3.0938 BFGS: 1019 14:10:49 -1576.382327 3.0278 BFGS: 1020 14:10:50 -1576.398003 3.0165 BFGS: 1021 14:10:50 -1576.413453 3.1807 BFGS: 1022 14:10:50 -1576.428121 3.4551 BFGS: 1023 14:10:51 -1576.444518 3.7379 BFGS: 1024 14:10:51 -1576.469223 4.0627 BFGS: 1025 14:10:52 -1576.513454 4.4310 BFGS: 1026 14:10:52 -1576.598166 4.8500 BFGS: 1027 14:10:52 -1576.751184 5.1748 BFGS: 1028 14:10:53 -1576.907468 5.1924 BFGS: 1029 14:10:53 -1577.057476 5.0581 BFGS: 1030 14:10:53 -1577.196411 4.8687 BFGS: 1031 14:10:54 -1577.318957 4.6617 BFGS: 1032 14:10:54 -1577.419438 4.4757 BFGS: 1033 14:10:55 -1577.498455 4.3231 BFGS: 1034 14:10:55 -1577.563510 4.1939 BFGS: 1035 14:10:55 -1577.618955 4.1081 BFGS: 1036 14:10:56 -1577.670301 4.0458 BFGS: 1037 14:10:56 -1577.723725 4.0502 BFGS: 1038 14:10:56 -1577.786398 4.0832 BFGS: 1039 14:10:57 -1577.862830 4.1087 BFGS: 1040 14:10:57 -1577.953320 4.1291 BFGS: 1041 14:10:57 -1578.058989 4.1445 BFGS: 1042 14:10:58 -1578.181861 4.1577 BFGS: 1043 14:10:58 -1578.322796 4.1648 BFGS: 1044 14:10:59 -1578.483615 4.1746 BFGS: 1045 14:10:59 -1578.662294 4.3022 BFGS: 1046 14:10:59 -1578.859856 4.4343 BFGS: 1047 14:11:00 -1579.075482 4.5599 BFGS: 1048 14:11:00 -1579.307541 4.6767 BFGS: 1049 14:11:01 -1579.554493 4.7920 BFGS: 1050 14:11:01 -1579.816476 4.9000 BFGS: 1051 14:11:01 -1580.092588 5.0041 BFGS: 1052 14:11:02 -1580.380994 5.1003 BFGS: 1053 14:11:02 -1580.680873 5.1903 BFGS: 1054 14:11:02 -1580.991579 5.2762 BFGS: 1055 14:11:03 -1581.310630 5.3577 BFGS: 1056 14:11:03 -1581.637248 5.4334 BFGS: 1057 14:11:04 -1581.970894 5.5026 BFGS: 1058 14:11:04 -1582.310851 5.5658 BFGS: 1059 14:11:05 -1582.656623 5.6252 BFGS: 1060 14:11:05 -1583.007638 5.6792 BFGS: 1061 14:11:05 -1583.362463 5.7287 BFGS: 1062 14:11:06 -1583.721398 5.7746 BFGS: 1063 14:11:06 -1584.084984 5.8134 BFGS: 1064 14:11:07 -1584.451595 5.8533 BFGS: 1065 14:11:07 -1584.820662 5.8871 BFGS: 1066 14:11:07 -1585.190890 5.9185 BFGS: 1067 14:11:08 -1585.564841 5.9498 BFGS: 1068 14:11:08 -1585.941019 5.9774 BFGS: 1069 14:11:08 -1586.317537 6.0054 BFGS: 1070 14:11:08 -1586.694852 6.0342 BFGS: 1071 14:11:09 -1587.073382 6.0604 BFGS: 1072 14:11:09 -1587.453703 6.0880 BFGS: 1073 14:11:10 -1587.836031 6.1100 BFGS: 1074 14:11:10 -1588.219346 6.1365 BFGS: 1075 14:11:11 -1588.603285 6.1627 BFGS: 1076 14:11:11 -1588.988968 6.1907 BFGS: 1077 14:11:11 -1589.375857 6.2141 BFGS: 1078 14:11:12 -1589.764766 6.2493 BFGS: 1079 14:11:12 -1590.155690 6.2761 BFGS: 1080 14:11:13 -1590.549255 6.3115 BFGS: 1081 14:11:13 -1590.945332 6.3417 BFGS: 1082 14:11:13 -1591.341884 6.3832 BFGS: 1083 14:11:14 -1591.746058 6.4079 BFGS: 1084 14:11:14 -1592.146136 6.5708 BFGS: 1085 14:11:14 -1592.561238 6.6571 BFGS: 1086 14:11:15 -1593.000975 6.8612 BFGS: 1087 14:11:15 -1593.410883 6.9884 BFGS: 1088 14:11:15 -1593.815106 7.0995 BFGS: 1089 14:11:16 -1594.218738 7.2109 BFGS: 1090 14:11:16 -1594.619629 7.3193 BFGS: 1091 14:11:16 -1595.016784 7.4261 BFGS: 1092 14:11:17 -1595.409064 7.5258 BFGS: 1093 14:11:17 -1595.796682 7.6296 BFGS: 1094 14:11:18 -1596.177133 7.7238 BFGS: 1095 14:11:18 -1596.549005 7.8215 BFGS: 1096 14:11:18 -1596.913609 7.9074 BFGS: 1097 14:11:19 -1597.268860 7.9996 BFGS: 1098 14:11:19 -1597.614123 8.0794 BFGS: 1099 14:11:19 -1597.948767 8.1673 BFGS: 1100 14:11:20 -1598.271325 8.2387 BFGS: 1101 14:11:20 -1598.582719 8.3242 BFGS: 1102 14:11:20 -1598.880476 8.3863 BFGS: 1103 14:11:21 -1599.167251 8.4651 BFGS: 1104 14:11:21 -1599.441053 8.5146 BFGS: 1105 14:11:21 -1599.705415 8.5945 BFGS: 1106 14:11:22 -1599.955616 8.6329 BFGS: 1107 14:11:22 -1600.198153 8.7092 BFGS: 1108 14:11:22 -1600.426843 8.7413 BFGS: 1109 14:11:23 -1600.649009 8.8100 BFGS: 1110 14:11:23 -1600.858513 8.8338 BFGS: 1111 14:11:24 -1601.062764 8.8975 BFGS: 1112 14:11:24 -1601.254215 8.9183 BFGS: 1113 14:11:24 -1601.440984 8.9762 BFGS: 1114 14:11:24 -1601.613527 8.9914 BFGS: 1115 14:11:24 -1601.779290 9.0390 BFGS: 1116 14:11:25 -1601.930109 9.0570 BFGS: 1117 14:11:25 -1602.069741 9.0943 BFGS: 1118 14:11:25 -1602.191165 9.1192 BFGS: 1119 14:11:25 -1602.295991 9.1457 BFGS: 1120 14:11:25 -1602.380412 9.1841 BFGS: 1121 14:11:25 -1602.460013 9.4681 BFGS: 1122 14:11:25 -1602.548840 9.8708 BFGS: 1123 14:11:25 -1602.666896 10.4422 BFGS: 1124 14:11:25 -1602.808256 10.9678 BFGS: 1125 14:11:25 -1602.966719 11.5800 BFGS: 1126 14:11:25 -1603.178250 12.2087 BFGS: 1127 14:11:25 -1603.477221 12.8772 BFGS: 1128 14:11:26 -1603.870591 13.5315 BFGS: 1129 14:11:26 -1604.356524 14.1658 BFGS: 1130 14:11:26 -1604.930451 14.7642 BFGS: 1131 14:11:26 -1605.574002 15.3261 BFGS: 1132 14:11:26 -1606.270503 15.8453 BFGS: 1133 14:11:26 -1606.997071 16.3274 BFGS: 1134 14:11:26 -1607.724772 16.7794 BFGS: 1135 14:11:26 -1608.420650 17.2098 BFGS: 1136 14:11:26 -1609.053518 17.6090 BFGS: 1137 14:11:27 -1609.672587 17.9165 BFGS: 1138 14:11:27 -1610.336080 18.1136 BFGS: 1139 14:11:27 -1611.064600 18.1909 BFGS: 1140 14:11:27 -1611.886694 18.1833 BFGS: 1141 14:11:27 -1612.771129 18.0611 BFGS: 1142 14:11:27 -1613.777362 17.8699 BFGS: 1143 14:11:28 -1614.864951 17.5453 BFGS: 1144 14:11:28 -1616.077887 17.1926 BFGS: 1145 14:11:29 -1617.373681 16.6788 BFGS: 1146 14:11:29 -1618.784356 16.1767 BFGS: 1147 14:11:30 -1620.268598 15.7953 BFGS: 1148 14:11:30 -1621.829541 15.3303 BFGS: 1149 14:11:31 -1623.459920 15.1694 BFGS: 1150 14:11:31 -1625.127345 14.7043 BFGS: 1151 14:11:31 -1626.798819 14.5208 BFGS: 1152 14:11:32 -1628.470862 13.9379 BFGS: 1153 14:11:32 -1629.992781 13.6934 BFGS: 1154 14:11:33 -1631.532667 12.7128 BFGS: 1155 14:11:33 -1632.615217 12.2095 BFGS: 1156 14:11:33 -1633.626046 10.5999 BFGS: 1157 14:11:34 -1634.018946 9.7112 BFGS: 1158 14:11:34 -1634.325833 9.2254 BFGS: 1159 14:11:35 -1634.583733 8.7636 BFGS: 1160 14:11:35 -1634.784543 8.5506 BFGS: 1161 14:11:35 -1634.979792 8.3818 BFGS: 1162 14:11:36 -1635.126761 8.2617 BFGS: 1163 14:11:36 -1635.261613 8.1670 BFGS: 1164 14:11:37 -1635.338934 8.0218 BFGS: 1165 14:11:37 -1635.401990 7.8369 BFGS: 1166 14:11:37 -1635.453915 7.5549 BFGS: 1167 14:11:38 -1635.487151 7.3312 BFGS: 1168 14:11:38 -1635.518365 7.6243 BFGS: 1169 14:11:39 -1635.565798 7.9284 BFGS: 1170 14:11:39 -1635.652494 8.1747 BFGS: 1171 14:11:40 -1635.813972 8.2352 BFGS: 1172 14:11:40 -1636.102529 7.7916 BFGS: 1173 14:11:40 -1636.612955 6.6468 BFGS: 1174 14:11:41 -1637.477914 6.2357 BFGS: 1175 14:11:41 -1638.908587 6.1326 BFGS: 1176 14:11:41 -1639.896930 5.7565 BFGS: 1177 14:11:41 -1640.817188 5.3515 BFGS: 1178 14:11:41 -1641.696376 4.9116 BFGS: 1179 14:11:42 -1642.528452 4.4796 BFGS: 1180 14:11:42 -1643.193141 4.0856 BFGS: 1181 14:11:42 -1643.707452 3.7411 BFGS: 1182 14:11:43 -1644.076068 3.7351 BFGS: 1183 14:11:43 -1644.302284 3.8693 BFGS: 1184 14:11:44 -1644.371303 3.9660 BFGS: 1185 14:11:44 -1644.377001 3.9873 BFGS: 1186 14:11:44 -1644.384685 3.9842 BFGS: 1187 14:11:45 -1644.386747 3.9939 BFGS: 1188 14:11:45 -1644.389275 3.9610 BFGS: 1189 14:11:45 -1644.390106 3.9635 BFGS: 1190 14:11:46 -1644.390657 3.9481 BFGS: 1191 14:11:46 -1644.390844 3.9507 BFGS: 1192 14:11:47 -1644.391060 3.9509 BFGS: 1193 14:11:47 -1644.391159 3.9554 BFGS: 1194 14:11:47 -1644.391405 3.9615 BFGS: 1195 14:11:47 -1644.391895 3.9741 BFGS: 1196 14:11:48 -1644.392875 3.9907 BFGS: 1197 14:11:48 -1644.395137 4.0179 BFGS: 1198 14:11:48 -1644.400506 4.0555 BFGS: 1199 14:11:49 -1644.413651 4.1095 BFGS: 1200 14:11:49 -1644.445973 4.1719 BFGS: 1201 14:11:49 -1644.524763 4.2289 BFGS: 1202 14:11:50 -1644.718051 4.4573 BFGS: 1203 14:11:50 -1645.164007 5.4005 BFGS: 1204 14:11:50 -1645.723400 6.1132 BFGS: 1205 14:11:51 -1646.326726 6.4591 BFGS: 1206 14:11:51 -1646.977874 6.5271 BFGS: 1207 14:11:52 -1647.654624 6.3127 BFGS: 1208 14:11:52 -1648.210129 5.8555 BFGS: 1209 14:11:53 -1648.613562 5.1970 BFGS: 1210 14:11:53 -1648.870381 5.1947 BFGS: 1211 14:11:53 -1648.990466 5.5676 BFGS: 1212 14:11:54 -1649.007263 5.4570 BFGS: 1213 14:11:54 -1649.012442 5.2852 BFGS: 1214 14:11:55 -1649.015285 5.0810 BFGS: 1215 14:11:55 -1649.016623 4.9960 BFGS: 1216 14:11:55 -1649.017352 4.9622 BFGS: 1217 14:11:56 -1649.017748 4.9378 BFGS: 1218 14:11:56 -1649.017944 4.9503 BFGS: 1219 14:11:56 -1649.018038 4.9470 BFGS: 1220 14:11:57 -1649.018079 4.9536 BFGS: 1221 14:11:57 -1649.018097 4.9537 BFGS: 1222 14:11:57 -1649.018105 4.9548 BFGS: 1223 14:11:58 -1649.018108 4.9536 BFGS: 1224 14:11:58 -1649.018108 4.9541 BFGS: 1225 14:11:59 -1649.018108 4.9535 BFGS: 1226 14:11:59 -1649.018108 4.9535 BFGS: 1227 14:12:00 -1649.018108 4.9537 BFGS: 1228 14:12:00 -1649.018108 4.9538 BFGS: 1229 14:12:00 -1649.018108 4.9539 BFGS: 1230 14:12:01 -1649.018109 4.9540 BFGS: 1231 14:12:01 -1649.018110 4.9543 BFGS: 1232 14:12:02 -1649.018113 4.9545 BFGS: 1233 14:12:02 -1649.018120 4.9549 BFGS: 1234 14:12:02 -1649.018140 4.9555 BFGS: 1235 14:12:02 -1649.018191 4.9563 BFGS: 1236 14:12:03 -1649.018325 4.9574 BFGS: 1237 14:12:03 -1649.018676 4.9588 BFGS: 1238 14:12:03 -1649.019594 4.9606 BFGS: 1239 14:12:03 -1649.021995 4.9620 BFGS: 1240 14:12:04 -1649.028276 4.9609 BFGS: 1241 14:12:04 -1649.044659 4.9485 BFGS: 1242 14:12:04 -1649.086719 4.9113 BFGS: 1243 14:12:05 -1649.195057 4.8022 BFGS: 1244 14:12:05 -1649.444847 4.4883 BFGS: 1245 14:12:05 -1649.986612 3.9663 BFGS: 1246 14:12:06 -1650.800544 3.8780 BFGS: 1247 14:12:06 -1651.530602 1.9877 BFGS: 1248 14:12:06 -1651.782108 0.4825 BFGS: 1249 14:12:07 -1651.814147 0.1282 BFGS: 1250 14:12:07 -1651.817195 0.0459 BFGS: 1251 14:12:07 -1651.817457 0.0212 BFGS: 1252 14:12:08 -1651.817490 0.0076 BFGS: 1253 14:12:08 -1651.817494 0.0028 BFGS: 1254 14:12:08 -1651.817494 0.0009 BFGS: 1255 14:12:09 -1651.817494 0.0001 BFGS: 1256 14:12:09 -1651.817494 0.0000 BFGS: 1257 14:12:09 -1651.817494 0.0000 BFGS: 1258 14:12:10 -1651.817494 0.0000 BFGS: 1259 14:12:10 -1651.817494 0.0000 BFGS: 1260 14:12:10 -1651.817494 0.0000 BFGS: 1261 14:12:11 -1651.817494 0.0000 BFGS: 1262 14:12:11 -1651.817494 0.0000 BFGS: 1263 14:12:11 -1651.817494 0.0000 BFGS: 1264 14:12:12 -1651.817494 0.0000 Minimization converged after 1264 steps. Maximum force component: 5.291481854709279e-09 eV/Angstrom Maximum stress component: 2.1005326391824282e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.88126266 0.25 0.62897135] [0.61873734 0.75 0.12897135] [0.11873734 0.75 0.37102865] [0.38126266 0.25 0.87102865] [0.52159178 0.25 0.40811788] [0.97840822 0.75 0.90811788] [0.47840822 0.75 0.59188212] [0.02159178 0.25 0.09188212] [0.88522018 0.57420484 0.73874665] [0.61477982 0.42579516 0.23874665] [0.11477982 0.07420484 0.26125335] [0.38522018 0.92579516 0.76125335] [0.11477982 0.42579516 0.26125335] [0.38522018 0.57420484 0.76125335] [0.88522018 0.92579516 0.73874665] [0.61477982 0.07420484 0.23874665] [0.25431406 0.57481079 0.25310949] [0.24568594 0.42518921 0.75310949] [0.74568594 0.07481079 0.74689051] [0.75431406 0.92518921 0.24689051] [0.74568594 0.42518921 0.74689051] [0.75431406 0.57481079 0.24689051] [0.25431406 0.92518921 0.25310949] [0.24568594 0.07481079 0.75310949] [0.99524419 0.589958 0.24493496] [0.50475581 0.410042 0.74493496] [0.00475581 0.089958 0.75506504] [0.49524419 0.910042 0.25506504] [0.00475581 0.410042 0.75506504] [0.49524419 0.589958 0.25506504] [0.99524419 0.910042 0.24493496] [0.50475581 0.089958 0.74493496] [0.28945228 0.68965268 0.55879761] [0.21054772 0.31034732 0.05879761] [0.71054772 0.18965268 0.44120239] [0.78945228 0.81034732 0.94120239] [0.71054772 0.31034732 0.44120239] [0.78945228 0.68965268 0.94120239] [0.28945228 0.81034732 0.55879761] [0.21054772 0.18965268 0.05879761] [0.6630408 0.25 0.93266403] [0.8369592 0.75 0.43266403] [0.3369592 0.75 0.06733597] [0.1630408 0.25 0.56733597] [0.13079799 0.59921976 0.75556481] [0.36920201 0.40078024 0.25556481] [0.86920201 0.09921976 0.24443519] [0.63079799 0.90078024 0.74443519] [0.86920201 0.40078024 0.24443519] [0.63079799 0.59921976 0.74443519] [0.13079799 0.90078024 0.75556481] [0.36920201 0.09921976 0.25556481]] cellpar = Cell([[8.16836916651304, -6.530596104368217e-35, 0.0], [-5.911872760239965e-35, 10.290928097605773, 0.0], [0.0, 0.0, 3.426893129837354]]) forces = [[ 1.73740283e-09 3.24724434e-29 1.53066311e-09] [-1.73740283e-09 1.38905036e-44 1.53066311e-09] [-1.73740283e-09 1.38905036e-44 -1.53066311e-09] [ 1.73740283e-09 -3.24724434e-29 -1.53066311e-09] [ 1.69284799e-09 -8.11811085e-29 -2.25732920e-09] [-1.69284799e-09 -6.49448868e-29 -2.25732920e-09] [-1.69284799e-09 6.49448868e-29 2.25732920e-09] [ 1.69284799e-09 3.24724434e-29 2.25732920e-09] [-2.08357656e-09 -1.88193208e-09 -2.62969918e-09] [ 2.08357656e-09 1.88193208e-09 -2.62969918e-09] [ 2.08357656e-09 -1.88193208e-09 2.62969918e-09] [-2.08357656e-09 1.88193208e-09 2.62969918e-09] [ 2.08357656e-09 1.88193208e-09 2.62969918e-09] [-2.08357656e-09 -1.88193208e-09 2.62969918e-09] [-2.08357656e-09 1.88193208e-09 -2.62969918e-09] [ 2.08357656e-09 -1.88193208e-09 -2.62969918e-09] [-5.29148185e-09 -1.85863030e-09 -9.95829087e-10] [ 5.29148185e-09 1.85863030e-09 -9.95829087e-10] [ 5.29148185e-09 -1.85863030e-09 9.95829087e-10] [-5.29148185e-09 1.85863030e-09 9.95829087e-10] [ 5.29148185e-09 1.85863030e-09 9.95829087e-10] [-5.29148185e-09 -1.85863030e-09 9.95829087e-10] [-5.29148185e-09 1.85863030e-09 -9.95829087e-10] [ 5.29148185e-09 -1.85863030e-09 -9.95829087e-10] [ 3.20552508e-09 -4.86780317e-10 2.77911682e-09] [-3.20552508e-09 4.86780317e-10 2.77911682e-09] [-3.20552508e-09 -4.86780317e-10 -2.77911682e-09] [ 3.20552508e-09 4.86780317e-10 -2.77911682e-09] [-3.20552508e-09 4.86780317e-10 -2.77911682e-09] [ 3.20552508e-09 -4.86780317e-10 -2.77911682e-09] [ 3.20552508e-09 4.86780317e-10 2.77911682e-09] [-3.20552508e-09 -4.86780317e-10 2.77911682e-09] [ 1.49920583e-09 2.16940687e-09 8.03349778e-10] [-1.49920583e-09 -2.16940687e-09 8.03349778e-10] [-1.49920583e-09 2.16940687e-09 -8.03349778e-10] [ 1.49920583e-09 -2.16940687e-09 -8.03349778e-10] [-1.49920583e-09 -2.16940687e-09 -8.03349778e-10] [ 1.49920583e-09 2.16940687e-09 -8.03349778e-10] [ 1.49920583e-09 -2.16940687e-09 8.03349778e-10] [-1.49920583e-09 2.16940687e-09 8.03349778e-10] [-3.43456290e-10 8.11811085e-30 2.90212014e-09] [ 3.43456290e-10 -2.74592671e-45 2.90212014e-09] [ 3.43456290e-10 -2.74592671e-45 -2.90212014e-09] [-3.43456290e-10 1.01476386e-30 -2.90212014e-09] [ 1.53937302e-09 1.73712448e-10 -9.56924684e-10] [-1.53937302e-09 -1.73712448e-10 -9.56924684e-10] [-1.53937302e-09 1.73712448e-10 9.56924684e-10] [ 1.53937302e-09 -1.73712448e-10 9.56924684e-10] [-1.53937302e-09 -1.73712448e-10 9.56924684e-10] [ 1.53937302e-09 1.73712448e-10 9.56924684e-10] [ 1.53937302e-09 -1.73712448e-10 -9.56924684e-10] [-1.53937302e-09 1.73712448e-10 -9.56924684e-10]] stress = [-1.45542302e-10 -2.10053264e-10 6.13540997e-11 0.00000000e+00 0.00000000e+00 -6.00607162e-31] energy per atom = -31.765721046254733 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0