element(s): ['S'] AFLOW prototype label: A_mC40_15_5f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.5813', '0.81034952', '0.69396155', '74.5683', '0.070951922', '0.45298695', '0.26812171', '0.57659718', '0.81159421', '0.41308517', '0.69434039', '0.70031103', '0.30410549', '0.15638769', '0.088553191', '0.15134003', '0.070210712', '0.94753469', '0.27059334'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S'] representative atom coordinates = [[0.42904808 0.95298695 0.73187829] [0.42340282 0.81159421 0.58691483] [0.30565961 0.70031103 0.69589451] [0.84361231 0.08855319 0.84865997] [0.92978929 0.94753469 0.72940666]] spacegroup = 15 cell = [[13.5813, 0, 0], [0, 11.0056, 0], [2.5078667520688, 0, 9.0851166400805]] ========================================= Step Time Energy fmax BFGS: 0 17:59:53 -221.393408 5.009706 BFGS: 1 17:59:53 -222.928518 3.850001 BFGS: 2 17:59:54 -224.077685 3.599845 BFGS: 3 17:59:54 -225.195797 3.366519 BFGS: 4 17:59:54 -226.227115 3.246141 BFGS: 5 17:59:55 -227.281137 3.181418 BFGS: 6 17:59:55 -228.218897 3.354600 BFGS: 7 17:59:55 -230.270395 3.346142 BFGS: 8 17:59:56 -232.025520 3.517377 BFGS: 9 17:59:56 -233.807458 3.735452 BFGS: 10 17:59:56 -235.485914 4.574934 BFGS: 11 17:59:57 -237.710467 4.078040 BFGS: 12 17:59:57 -239.990881 3.878366 BFGS: 13 17:59:58 -241.863039 3.865891 BFGS: 14 17:59:58 -245.396657 4.062753 BFGS: 15 17:59:58 -249.132622 5.077624 BFGS: 16 17:59:59 -253.062978 5.004071 BFGS: 17 17:59:59 -257.863207 5.430466 BFGS: 18 18:00:00 -263.058426 5.194300 BFGS: 19 18:00:00 -268.036022 5.709888 BFGS: 20 18:00:00 -275.313274 6.075201 BFGS: 21 18:00:01 -282.579054 7.589970 BFGS: 22 18:00:01 -289.774379 10.187958 BFGS: 23 18:00:01 -296.917312 13.608955 BFGS: 24 18:00:02 -304.039969 17.735284 BFGS: 25 18:00:02 -311.151779 22.523944 BFGS: 26 18:00:02 -318.184952 27.896127 BFGS: 27 18:00:03 -325.125655 33.967533 BFGS: 28 18:00:03 -331.637312 40.395669 BFGS: 29 18:00:04 -337.595447 47.096743 BFGS: 30 18:00:04 -343.287309 53.989801 BFGS: 31 18:00:04 -348.161876 60.604122 BFGS: 32 18:00:05 -352.303003 66.237552 BFGS: 33 18:00:05 -355.992910 69.512975 BFGS: 34 18:00:05 -359.940197 71.198797 BFGS: 35 18:00:06 -363.793436 72.020257 BFGS: 36 18:00:06 -367.326798 72.809191 BFGS: 37 18:00:07 -370.239263 72.337161 BFGS: 38 18:00:07 -372.762712 73.326409 BFGS: 39 18:00:07 -374.869554 71.523081 BFGS: 40 18:00:08 -376.949122 71.807728 BFGS: 41 18:00:08 -378.919389 70.711088 BFGS: 42 18:00:09 -380.907058 70.119574 BFGS: 43 18:00:09 -382.927949 69.364241 BFGS: 44 18:00:09 -384.986000 68.623819 BFGS: 45 18:00:10 -387.049095 67.924717 BFGS: 46 18:00:10 -389.153611 67.266436 BFGS: 47 18:00:11 -391.338870 66.595850 BFGS: 48 18:00:11 -393.668729 65.907940 BFGS: 49 18:00:11 -396.230105 65.178674 BFGS: 50 18:00:12 -399.205908 64.201552 BFGS: 51 18:00:12 -402.676776 63.540722 BFGS: 52 18:00:12 -406.061000 63.368136 BFGS: 53 18:00:13 -410.375996 62.061931 BFGS: 54 18:00:13 -415.323883 60.315492 BFGS: 55 18:00:14 -420.950517 58.831492 BFGS: 56 18:00:14 -427.135327 56.483329 BFGS: 57 18:00:14 -433.850249 55.239299 BFGS: 58 18:00:15 -440.091000 51.534275 BFGS: 59 18:00:15 -446.314522 49.119992 BFGS: 60 18:00:16 -451.962022 46.944922 BFGS: 61 18:00:16 -456.748126 45.196825 BFGS: 62 18:00:17 -460.561644 43.780611 BFGS: 63 18:00:17 -463.476479 42.654565 BFGS: 64 18:00:17 -465.675842 41.753692 BFGS: 65 18:00:18 -467.498338 40.976551 BFGS: 66 18:00:18 -469.105114 40.273005 BFGS: 67 18:00:19 -470.575948 39.626140 BFGS: 68 18:00:19 -471.954784 39.020394 BFGS: 69 18:00:20 -473.267755 38.448597 BFGS: 70 18:00:20 -474.530617 37.902286 BFGS: 71 18:00:20 -475.754697 37.377651 BFGS: 72 18:00:21 -476.947055 36.869774 BFGS: 73 18:00:21 -478.113185 36.378595 BFGS: 74 18:00:22 -479.256847 35.899526 BFGS: 75 18:00:22 -480.380927 35.432238 BFGS: 76 18:00:23 -481.487643 34.975582 BFGS: 77 18:00:23 -482.579130 34.530059 BFGS: 78 18:00:23 -483.656373 34.093020 BFGS: 79 18:00:24 -484.720518 33.666221 BFGS: 80 18:00:24 -485.772627 33.248977 BFGS: 81 18:00:25 -486.811918 32.842525 BFGS: 82 18:00:25 -487.841474 32.446688 BFGS: 83 18:00:25 -488.861681 32.061727 BFGS: 84 18:00:26 -489.873794 31.685341 BFGS: 85 18:00:26 -490.877771 31.319808 BFGS: 86 18:00:27 -491.875678 30.962478 BFGS: 87 18:00:27 -492.867672 30.613756 BFGS: 88 18:00:27 -493.854633 30.274041 BFGS: 89 18:00:28 -494.837409 29.942981 BFGS: 90 18:00:28 -495.817330 29.620027 BFGS: 91 18:00:29 -496.792661 29.306525 BFGS: 92 18:00:29 -497.756127 29.007151 BFGS: 93 18:00:29 -498.702231 28.740757 BFGS: 94 18:00:30 -499.630209 28.509280 BFGS: 95 18:00:30 -500.541751 28.317488 BFGS: 96 18:00:30 -501.443023 28.161104 BFGS: 97 18:00:31 -502.338708 28.036546 BFGS: 98 18:00:31 -503.235567 27.935872 BFGS: 99 18:00:31 -504.139279 27.852505 BFGS: 100 18:00:32 -505.054129 27.781065 BFGS: 101 18:00:32 -505.983070 27.717925 BFGS: 102 18:00:33 -506.928385 27.663506 BFGS: 103 18:00:33 -507.891169 27.607568 BFGS: 104 18:00:33 -508.871821 27.557605 BFGS: 105 18:00:34 -509.871490 27.510343 BFGS: 106 18:00:34 -510.891196 27.466398 BFGS: 107 18:00:35 -511.931254 27.424173 BFGS: 108 18:00:35 -512.992681 27.384290 BFGS: 109 18:00:35 -514.078695 27.343499 BFGS: 110 18:00:36 -515.186822 27.306279 BFGS: 111 18:00:36 -516.319361 27.270068 BFGS: 112 18:00:37 -517.476655 27.235195 BFGS: 113 18:00:37 -518.659955 27.201536 BFGS: 114 18:00:38 -519.868934 27.168400 BFGS: 115 18:00:38 -521.105012 27.135805 BFGS: 116 18:00:38 -522.367714 27.105389 BFGS: 117 18:00:39 -523.657503 27.073159 BFGS: 118 18:00:39 -524.974993 27.045612 BFGS: 119 18:00:40 -526.321771 27.018642 BFGS: 120 18:00:40 -527.698734 26.992646 BFGS: 121 18:00:40 -529.106627 26.967518 BFGS: 122 18:00:41 -530.546240 26.943152 BFGS: 123 18:00:41 -532.018353 26.919430 BFGS: 124 18:00:41 -533.523748 26.896204 BFGS: 125 18:00:42 -535.063215 26.873292 BFGS: 126 18:00:42 -536.637999 26.850473 BFGS: 127 18:00:43 -538.246965 26.827278 BFGS: 128 18:00:43 -539.893819 26.804620 BFGS: 129 18:00:43 -541.578325 26.780290 BFGS: 130 18:00:44 -543.301066 26.754770 BFGS: 131 18:00:44 -545.062907 26.730440 BFGS: 132 18:00:44 -546.862710 26.700191 BFGS: 133 18:00:45 -548.702449 26.666507 BFGS: 134 18:00:45 -550.583957 26.630729 BFGS: 135 18:00:45 -552.506396 26.590276 BFGS: 136 18:00:46 -554.472057 26.544391 BFGS: 137 18:00:46 -556.479952 26.497374 BFGS: 138 18:00:47 -558.531598 26.445323 BFGS: 139 18:00:47 -560.627104 26.387753 BFGS: 140 18:00:48 -562.767783 26.323858 BFGS: 141 18:00:48 -564.951455 26.254297 BFGS: 142 18:00:49 -567.172684 26.180367 BFGS: 143 18:00:49 -569.427951 26.105280 BFGS: 144 18:00:50 -571.707032 26.022002 BFGS: 145 18:00:50 -574.009189 25.943096 BFGS: 146 18:00:51 -576.271489 25.846578 BFGS: 147 18:00:51 -578.423782 25.716293 BFGS: 148 18:00:52 -580.425725 25.543457 BFGS: 149 18:00:52 -582.276618 25.330658 BFGS: 150 18:00:53 -583.992028 25.083983 BFGS: 151 18:00:53 -585.599652 24.805474 BFGS: 152 18:00:54 -587.119940 24.496094 BFGS: 153 18:00:54 -588.573108 24.160873 BFGS: 154 18:00:55 -589.966364 23.800216 BFGS: 155 18:00:55 -591.312678 23.417041 BFGS: 156 18:00:55 -592.618847 23.011354 BFGS: 157 18:00:56 -593.888646 22.586600 BFGS: 158 18:00:56 -595.127893 22.143867 BFGS: 159 18:00:57 -596.338826 21.683043 BFGS: 160 18:00:57 -597.523848 21.208210 BFGS: 161 18:00:58 -598.684445 20.720798 BFGS: 162 18:00:58 -599.823111 20.216651 BFGS: 163 18:00:58 -600.937892 19.700956 BFGS: 164 18:00:59 -602.032150 19.174423 BFGS: 165 18:00:59 -603.103354 18.635795 BFGS: 166 18:01:00 -604.157082 18.089197 BFGS: 167 18:01:00 -605.190715 17.532768 BFGS: 168 18:01:00 -606.206405 16.971845 BFGS: 169 18:01:01 -607.202565 16.404218 BFGS: 170 18:01:01 -608.181128 15.835354 BFGS: 171 18:01:02 -609.141177 15.265128 BFGS: 172 18:01:02 -610.086998 14.692208 BFGS: 173 18:01:02 -611.014996 14.118483 BFGS: 174 18:01:03 -611.929773 13.549336 BFGS: 175 18:01:03 -612.829922 12.986480 BFGS: 176 18:01:04 -613.720060 12.431375 BFGS: 177 18:01:04 -614.598314 11.883736 BFGS: 178 18:01:05 -615.469608 11.351299 BFGS: 179 18:01:05 -616.330729 10.829187 BFGS: 180 18:01:06 -617.192332 10.328984 BFGS: 181 18:01:06 -618.022147 9.849771 BFGS: 182 18:01:07 -618.828961 9.421548 BFGS: 183 18:01:07 -619.600963 9.008109 BFGS: 184 18:01:07 -620.363617 8.649484 BFGS: 185 18:01:08 -621.097374 8.300193 BFGS: 186 18:01:08 -621.828956 8.002263 BFGS: 187 18:01:09 -622.543391 7.719375 BFGS: 188 18:01:09 -623.254633 7.472673 BFGS: 189 18:01:10 -623.960367 7.247079 BFGS: 190 18:01:10 -624.666278 7.047112 BFGS: 191 18:01:11 -625.374787 6.871327 BFGS: 192 18:01:11 -626.089676 6.717492 BFGS: 193 18:01:12 -626.812378 6.586579 BFGS: 194 18:01:12 -627.545856 6.480168 BFGS: 195 18:01:13 -628.293895 6.396819 BFGS: 196 18:01:13 -629.059926 6.333625 BFGS: 197 18:01:14 -629.847435 6.291198 BFGS: 198 18:01:14 -630.662198 6.269151 BFGS: 199 18:01:14 -631.508076 6.265904 BFGS: 200 18:01:15 -632.389879 6.282048 BFGS: 201 18:01:15 -633.315557 6.316300 BFGS: 202 18:01:16 -634.292519 6.369035 BFGS: 203 18:01:16 -635.323029 6.437911 BFGS: 204 18:01:16 -636.414600 6.522101 BFGS: 205 18:01:17 -637.576724 6.621151 BFGS: 206 18:01:17 -638.820839 6.732109 BFGS: 207 18:01:18 -640.158051 6.853525 BFGS: 208 18:01:18 -641.599340 6.984032 BFGS: 209 18:01:19 -643.156943 7.119642 BFGS: 210 18:01:19 -644.843221 7.258035 BFGS: 211 18:01:20 -646.662316 7.390689 BFGS: 212 18:01:20 -648.629910 7.522638 BFGS: 213 18:01:21 -650.747913 7.644836 BFGS: 214 18:01:21 -653.009582 7.747040 BFGS: 215 18:01:22 -655.407199 7.827894 BFGS: 216 18:01:22 -657.921688 7.874454 BFGS: 217 18:01:23 -660.502947 7.881603 BFGS: 218 18:01:23 -663.051586 7.844318 BFGS: 219 18:01:24 -665.496813 7.900831 BFGS: 220 18:01:24 -668.177594 8.408734 BFGS: 221 18:01:25 -670.688395 8.942899 BFGS: 222 18:01:25 -673.003983 9.170948 BFGS: 223 18:01:26 -675.034860 9.341185 BFGS: 224 18:01:27 -676.857364 9.352578 BFGS: 225 18:01:27 -678.508570 9.305168 BFGS: 226 18:01:28 -680.043818 9.188872 BFGS: 227 18:01:28 -681.490191 9.066592 BFGS: 228 18:01:29 -682.874915 8.913630 BFGS: 229 18:01:29 -684.207737 8.773961 BFGS: 230 18:01:30 -685.482185 8.616064 BFGS: 231 18:01:30 -686.732354 8.471475 BFGS: 232 18:01:31 -687.951503 8.312699 BFGS: 233 18:01:31 -689.162114 8.163090 BFGS: 234 18:01:32 -690.356794 8.036575 BFGS: 235 18:01:32 -691.545118 7.880999 BFGS: 236 18:01:33 -692.724663 7.715062 BFGS: 237 18:01:33 -693.895890 7.551632 BFGS: 238 18:01:34 -695.057278 7.379356 BFGS: 239 18:01:34 -696.209704 7.287377 BFGS: 240 18:01:35 -697.354358 7.386985 BFGS: 241 18:01:36 -698.490468 7.468246 BFGS: 242 18:01:36 -699.619842 7.538114 BFGS: 243 18:01:37 -700.741114 7.595857 BFGS: 244 18:01:37 -701.858862 7.646471 BFGS: 245 18:01:38 -702.973063 7.840226 BFGS: 246 18:01:38 -704.083904 8.040000 BFGS: 247 18:01:39 -705.190743 8.226840 BFGS: 248 18:01:39 -706.296222 8.408593 BFGS: 249 18:01:40 -707.399631 8.577049 BFGS: 250 18:01:40 -708.502396 8.742103 BFGS: 251 18:01:41 -709.604158 8.893163 BFGS: 252 18:01:42 -710.708637 9.043444 BFGS: 253 18:01:42 -711.814400 9.181847 BFGS: 254 18:01:43 -712.920096 9.320513 BFGS: 255 18:01:43 -714.025164 9.446756 BFGS: 256 18:01:44 -715.130805 9.569940 BFGS: 257 18:01:44 -716.239067 9.685890 BFGS: 258 18:01:45 -717.347494 9.792536 BFGS: 259 18:01:46 -718.457067 9.896865 BFGS: 260 18:01:46 -719.564772 9.995732 BFGS: 261 18:01:47 -720.672833 10.082623 BFGS: 262 18:01:47 -721.779952 10.169907 BFGS: 263 18:01:48 -722.885331 10.245440 BFGS: 264 18:01:48 -723.987443 10.324180 BFGS: 265 18:01:49 -725.085787 10.378178 BFGS: 266 18:01:49 -726.178261 10.445895 BFGS: 267 18:01:50 -727.264447 10.486782 BFGS: 268 18:01:50 -728.344915 10.537834 BFGS: 269 18:01:51 -729.416198 10.564542 BFGS: 270 18:01:51 -730.475644 10.609919 BFGS: 271 18:01:52 -731.519742 10.747049 BFGS: 272 18:01:53 -732.548749 10.934608 BFGS: 273 18:01:53 -733.557300 11.108775 BFGS: 274 18:01:54 -734.547255 11.280209 BFGS: 275 18:01:54 -735.514727 11.438016 BFGS: 276 18:01:55 -736.455437 11.587950 BFGS: 277 18:01:55 -737.367274 11.723713 BFGS: 278 18:01:56 -738.244325 11.848921 BFGS: 279 18:01:57 -739.094747 11.962037 BFGS: 280 18:01:57 -739.917899 12.066005 BFGS: 281 18:01:58 -740.720436 12.166494 BFGS: 282 18:01:58 -741.503556 12.251774 BFGS: 283 18:01:59 -742.272062 12.331743 BFGS: 284 18:01:59 -743.027925 12.406780 BFGS: 285 18:02:00 -743.774838 12.479335 BFGS: 286 18:02:01 -744.514893 12.553830 BFGS: 287 18:02:01 -745.249907 12.622704 BFGS: 288 18:02:02 -745.981157 12.690017 BFGS: 289 18:02:03 -746.710193 12.758416 BFGS: 290 18:02:03 -747.438441 12.823060 BFGS: 291 18:02:04 -748.166376 12.886038 BFGS: 292 18:02:04 -748.895797 12.947412 BFGS: 293 18:02:05 -749.628538 13.014417 BFGS: 294 18:02:06 -750.365768 13.080284 BFGS: 295 18:02:06 -751.110178 13.157275 BFGS: 296 18:02:07 -751.859910 13.229615 BFGS: 297 18:02:08 -752.615224 13.308089 BFGS: 298 18:02:08 -753.375737 13.394184 BFGS: 299 18:02:09 -754.139928 13.484196 BFGS: 300 18:02:09 -754.907951 13.572976 BFGS: 301 18:02:10 -755.679606 13.664383 BFGS: 302 18:02:11 -756.454638 13.764434 BFGS: 303 18:02:11 -757.233696 13.874498 BFGS: 304 18:02:12 -758.016693 13.967768 BFGS: 305 18:02:12 -758.802781 14.066853 BFGS: 306 18:02:13 -759.593416 14.164151 BFGS: 307 18:02:14 -760.386855 14.262990 BFGS: 308 18:02:14 -761.184168 14.363956 BFGS: 309 18:02:15 -761.985712 14.464830 BFGS: 310 18:02:16 -762.793513 14.567372 BFGS: 311 18:02:16 -763.606693 14.673312 BFGS: 312 18:02:17 -764.426254 14.774160 BFGS: 313 18:02:18 -765.252659 14.875212 BFGS: 314 18:02:18 -766.086833 14.980354 BFGS: 315 18:02:19 -766.929172 15.083104 BFGS: 316 18:02:20 -767.782319 15.189107 BFGS: 317 18:02:20 -768.645725 15.295748 BFGS: 318 18:02:21 -769.521492 15.401380 BFGS: 319 18:02:21 -770.410698 15.506358 BFGS: 320 18:02:22 -771.313441 15.615547 BFGS: 321 18:02:22 -772.231757 15.727497 BFGS: 322 18:02:23 -773.166279 15.835229 BFGS: 323 18:02:23 -774.119619 15.955519 BFGS: 324 18:02:24 -775.090758 16.064523 BFGS: 325 18:02:25 -776.081975 16.176528 BFGS: 326 18:02:25 -777.095179 16.295205 BFGS: 327 18:02:26 -778.133107 16.410235 BFGS: 328 18:02:26 -779.195808 16.527615 BFGS: 329 18:02:27 -780.287817 16.650478 BFGS: 330 18:02:28 -781.408761 16.775693 BFGS: 331 18:02:28 -782.559353 16.908280 BFGS: 332 18:02:29 -783.741085 17.033435 BFGS: 333 18:02:30 -784.955537 17.162498 BFGS: 334 18:02:30 -786.204494 17.294406 BFGS: 335 18:02:31 -787.490135 17.433587 BFGS: 336 18:02:31 -788.814851 17.579480 BFGS: 337 18:02:32 -790.179718 17.721694 BFGS: 338 18:02:33 -791.587568 17.871442 BFGS: 339 18:02:33 -793.040622 18.027842 BFGS: 340 18:02:34 -794.540567 18.182879 BFGS: 341 18:02:35 -796.090183 18.342599 BFGS: 342 18:02:35 -797.692189 18.514492 BFGS: 343 18:02:36 -799.349015 18.693909 BFGS: 344 18:02:37 -801.063379 18.876775 BFGS: 345 18:02:37 -802.839281 19.078162 BFGS: 346 18:02:38 -804.681477 19.268183 BFGS: 347 18:02:38 -806.587991 19.462851 BFGS: 348 18:02:39 -808.562654 19.663889 BFGS: 349 18:02:39 -810.609477 19.882897 BFGS: 350 18:02:40 -812.727394 20.107294 BFGS: 351 18:02:41 -814.920006 20.329056 BFGS: 352 18:02:41 -817.192202 20.559483 BFGS: 353 18:02:42 -819.545718 20.800695 BFGS: 354 18:02:42 -821.979274 21.053846 BFGS: 355 18:02:43 -824.493198 21.307399 BFGS: 356 18:02:44 -827.090679 21.567350 BFGS: 357 18:02:44 -829.771293 21.840877 BFGS: 358 18:02:45 -832.532984 22.117225 BFGS: 359 18:02:46 -835.378060 22.401748 BFGS: 360 18:02:46 -838.305310 22.689461 BFGS: 361 18:02:47 -841.313889 22.990690 BFGS: 362 18:02:47 -844.397804 23.303629 BFGS: 363 18:02:48 -847.550635 23.610891 BFGS: 364 18:02:49 -850.772406 23.945717 BFGS: 365 18:02:50 -854.050374 24.253849 BFGS: 366 18:02:50 -857.391072 24.571871 BFGS: 367 18:02:51 -860.780124 24.890073 BFGS: 368 18:02:52 -864.216092 25.207391 BFGS: 369 18:02:52 -867.687793 25.524409 BFGS: 370 18:02:53 -871.187311 25.839203 BFGS: 371 18:02:54 -874.712513 26.171816 BFGS: 372 18:02:55 -878.248494 26.479857 BFGS: 373 18:02:55 -881.792204 26.783338 BFGS: 374 18:02:56 -885.338299 27.092173 BFGS: 375 18:02:57 -888.876867 27.385828 BFGS: 376 18:02:58 -892.407621 27.676635 BFGS: 377 18:02:58 -895.925280 27.967059 BFGS: 378 18:02:59 -899.427592 28.248871 BFGS: 379 18:03:00 -902.912851 28.523275 BFGS: 380 18:03:01 -906.377131 28.801214 BFGS: 381 18:03:01 -909.820631 29.059897 BFGS: 382 18:03:02 -913.238974 29.319180 BFGS: 383 18:03:03 -916.634348 29.565722 BFGS: 384 18:03:04 -920.008978 29.821247 BFGS: 385 18:03:04 -923.364519 30.068304 BFGS: 386 18:03:05 -926.693592 30.302700 BFGS: 387 18:03:06 -929.997889 30.530288 BFGS: 388 18:03:06 -933.282392 30.755271 BFGS: 389 18:03:07 -936.544060 30.984551 BFGS: 390 18:03:08 -939.782702 31.201193 BFGS: 391 18:03:09 -943.005121 31.417483 BFGS: 392 18:03:10 -946.204336 31.620320 BFGS: 393 18:03:10 -949.380691 31.823818 BFGS: 394 18:03:11 -952.542841 32.019812 BFGS: 395 18:03:12 -955.686287 32.211037 BFGS: 396 18:03:12 -958.816597 32.399370 BFGS: 397 18:03:13 -961.928407 32.593691 BFGS: 398 18:03:14 -965.020695 32.779054 BFGS: 399 18:03:14 -968.094198 32.959988 BFGS: 400 18:03:15 -971.152214 33.142648 BFGS: 401 18:03:16 -974.193052 33.317951 BFGS: 402 18:03:17 -977.223077 33.497002 BFGS: 403 18:03:17 -980.229717 33.662393 BFGS: 404 18:03:18 -983.220312 33.830055 BFGS: 405 18:03:19 -986.190001 33.995986 BFGS: 406 18:03:20 -989.143300 34.159896 BFGS: 407 18:03:20 -992.072951 34.320775 BFGS: 408 18:03:21 -994.990028 34.481747 BFGS: 409 18:03:22 -997.869830 34.632253 BFGS: 410 18:03:22 -1000.750346 34.800576 BFGS: 411 18:03:23 -1003.579051 34.942590 BFGS: 412 18:03:24 -1006.510897 35.161973 BFGS: 413 18:03:25 -1009.419959 35.341635 BFGS: 414 18:03:25 -1012.250026 35.489912 BFGS: 415 18:03:26 -1015.150468 35.669754 BFGS: 416 18:03:27 -1018.177181 35.883290 BFGS: 417 18:03:28 -1021.119810 36.029324 BFGS: 418 18:03:29 -1024.042405 36.196611 BFGS: 419 18:03:29 -1027.009309 36.335879 BFGS: 420 18:03:30 -1030.101190 36.416907 BFGS: 421 18:03:31 -1033.190398 36.587047 BFGS: 422 18:03:32 -1036.223540 36.737143 BFGS: 423 18:03:33 -1039.350918 36.915476 BFGS: 424 18:03:33 -1042.492651 37.068115 BFGS: 425 18:03:34 -1045.607077 37.226460 BFGS: 426 18:03:35 -1048.849295 37.368624 BFGS: 427 18:03:35 -1052.274271 37.503817 BFGS: 428 18:03:36 -1055.910714 37.616744 BFGS: 429 18:03:37 -1059.572706 37.767568 BFGS: 430 18:03:38 -1063.189520 37.895093 BFGS: 431 18:03:38 -1066.740427 38.008947 BFGS: 432 18:03:39 -1070.208751 38.114424 BFGS: 433 18:03:40 -1073.582755 38.205755 BFGS: 434 18:03:41 -1076.854802 38.282777 BFGS: 435 18:03:42 -1080.023992 38.344695 BFGS: 436 18:03:43 -1083.096764 38.394727 BFGS: 437 18:03:44 -1086.086153 38.449124 BFGS: 438 18:03:44 -1089.002164 38.472953 BFGS: 439 18:03:45 -1091.860935 38.493039 BFGS: 440 18:03:46 -1094.678555 38.508904 BFGS: 441 18:03:47 -1097.458620 38.518609 BFGS: 442 18:03:48 -1100.214461 38.517442 BFGS: 443 18:03:49 -1102.944547 38.474686 BFGS: 444 18:03:50 -1105.668089 38.415198 BFGS: 445 18:03:51 -1108.393121 38.361370 BFGS: 446 18:03:51 -1111.114374 38.269050 BFGS: 447 18:03:52 -1113.842995 38.165980 BFGS: 448 18:03:53 -1116.576784 38.035516 BFGS: 449 18:03:54 -1119.318808 37.894304 BFGS: 450 18:03:55 -1122.065923 37.722363 BFGS: 451 18:03:56 -1124.820200 37.528854 BFGS: 452 18:03:57 -1127.579258 37.316858 BFGS: 453 18:03:58 -1130.341180 37.074772 BFGS: 454 18:03:59 -1133.103962 36.814699 BFGS: 455 18:03:59 -1135.865831 36.562003 BFGS: 456 18:04:00 -1138.612651 36.235008 BFGS: 457 18:04:01 -1141.356091 35.883867 BFGS: 458 18:04:02 -1144.087887 35.489421 BFGS: 459 18:04:03 -1146.808163 35.056728 BFGS: 460 18:04:04 -1149.510249 34.588146 BFGS: 461 18:04:05 -1152.188893 34.064808 BFGS: 462 18:04:06 -1154.841476 33.510515 BFGS: 463 18:04:07 -1157.458818 32.878575 BFGS: 464 18:04:08 -1160.038649 32.211856 BFGS: 465 18:04:08 -1162.567908 31.464923 BFGS: 466 18:04:09 -1165.044921 30.640315 BFGS: 467 18:04:10 -1167.454991 29.727873 BFGS: 468 18:04:11 -1169.795417 28.738436 BFGS: 469 18:04:12 -1172.051757 27.655774 BFGS: 470 18:04:13 -1174.218870 26.462779 BFGS: 471 18:04:14 -1176.285322 25.167263 BFGS: 472 18:04:15 -1178.249450 23.777015 BFGS: 473 18:04:15 -1180.098110 22.266699 BFGS: 474 18:04:16 -1181.837250 20.640597 BFGS: 475 18:04:17 -1183.455554 18.905701 BFGS: 476 18:04:18 -1184.964413 17.047127 BFGS: 477 18:04:19 -1186.353668 15.762868 BFGS: 478 18:04:20 -1187.644449 15.907730 BFGS: 479 18:04:21 -1188.823877 15.973235 BFGS: 480 18:04:22 -1189.926499 16.069445 BFGS: 481 18:04:23 -1190.926759 15.988393 BFGS: 482 18:04:24 -1191.829530 15.980589 BFGS: 483 18:04:25 -1192.604648 15.626437 BFGS: 484 18:04:26 -1193.321967 15.428846 BFGS: 485 18:04:27 -1193.977313 14.753926 BFGS: 486 18:04:28 -1194.630923 14.150563 BFGS: 487 18:04:29 -1195.290518 13.078616 BFGS: 488 18:04:30 -1195.999289 11.850082 BFGS: 489 18:04:31 -1196.781786 10.062019 BFGS: 490 18:04:32 -1197.708656 7.739160 BFGS: 491 18:04:33 -1198.373291 7.777034 BFGS: 492 18:04:34 -1198.909982 8.248181 BFGS: 493 18:04:35 -1199.320213 8.448887 BFGS: 494 18:04:36 -1199.617045 8.392153 BFGS: 495 18:04:37 -1199.836601 8.142719 BFGS: 496 18:04:38 -1200.171284 7.758293 BFGS: 497 18:04:39 -1200.427536 7.439440 BFGS: 498 18:04:40 -1200.627841 7.177797 BFGS: 499 18:04:41 -1200.781682 6.941344 BFGS: 500 18:04:42 -1200.883813 6.815132 BFGS: 501 18:04:43 -1201.082371 6.571248 BFGS: 502 18:04:44 -1201.252428 6.302842 BFGS: 503 18:04:45 -1201.412367 5.964458 BFGS: 504 18:04:46 -1201.507473 5.776209 BFGS: 505 18:04:47 -1201.586868 5.741363 BFGS: 506 18:04:47 -1201.680175 5.847833 BFGS: 507 18:04:49 -1201.802053 6.082113 BFGS: 508 18:04:50 -1201.949307 6.357717 BFGS: 509 18:04:51 -1202.133476 6.655521 BFGS: 510 18:04:52 -1202.340795 6.927045 BFGS: 511 18:04:53 -1202.535878 7.147888 BFGS: 512 18:04:53 -1202.658011 7.163014 BFGS: 513 18:04:55 -1202.762800 7.025822 BFGS: 514 18:04:56 -1202.926369 6.688003 BFGS: 515 18:04:57 -1203.116338 6.289858 BFGS: 516 18:04:58 -1203.316211 5.901966 BFGS: 517 18:04:59 -1203.520801 5.515630 BFGS: 518 18:05:00 -1203.723332 5.124914 BFGS: 519 18:05:01 -1203.915511 4.726898 BFGS: 520 18:05:02 -1204.089571 4.318697 BFGS: 521 18:05:03 -1204.238657 3.899146 BFGS: 522 18:05:04 -1204.357449 3.468195 BFGS: 523 18:05:05 -1204.441575 3.025588 BFGS: 524 18:05:06 -1204.488442 2.583506 BFGS: 525 18:05:07 -1204.502031 2.255519 BFGS: 526 18:05:08 -1204.506516 2.187388 BFGS: 527 18:05:09 -1204.543713 1.719239 BFGS: 528 18:05:10 -1204.584170 1.568633 BFGS: 529 18:05:11 -1204.632096 1.549262 BFGS: 530 18:05:12 -1204.684162 1.467251 BFGS: 531 18:05:13 -1204.733436 1.309075 BFGS: 532 18:05:14 -1204.768622 1.243680 BFGS: 533 18:05:15 -1204.778825 1.398148 BFGS: 534 18:05:16 -1204.788853 1.534491 BFGS: 535 18:05:17 -1204.810205 1.773945 BFGS: 536 18:05:18 -1204.838949 1.959296 BFGS: 537 18:05:19 -1204.866881 2.020797 BFGS: 538 18:05:20 -1204.890289 2.008149 BFGS: 539 18:05:21 -1204.908878 1.963754 BFGS: 540 18:05:22 -1204.921936 1.914465 BFGS: 541 18:05:22 -1204.930509 1.884350 BFGS: 542 18:05:24 -1204.936205 1.908049 BFGS: 543 18:05:25 -1204.942969 1.985582 BFGS: 544 18:05:26 -1204.950194 2.045854 BFGS: 545 18:05:27 -1204.967342 2.150491 BFGS: 546 18:05:28 -1204.986480 2.240169 BFGS: 547 18:05:29 -1205.007424 2.303266 BFGS: 548 18:05:30 -1205.029904 2.347370 BFGS: 549 18:05:31 -1205.053572 2.376640 BFGS: 550 18:05:32 -1205.078193 2.395067 BFGS: 551 18:05:33 -1205.103590 2.405211 BFGS: 552 18:05:34 -1205.129634 2.408771 BFGS: 553 18:05:35 -1205.156226 2.406912 BFGS: 554 18:05:36 -1205.183286 2.400460 BFGS: 555 18:05:37 -1205.210834 2.390040 BFGS: 556 18:05:38 -1205.237985 2.379867 BFGS: 557 18:05:39 -1205.265281 2.367148 BFGS: 558 18:05:40 -1205.293379 2.348348 BFGS: 559 18:05:41 -1205.321837 2.326608 BFGS: 560 18:05:42 -1205.350516 2.302268 BFGS: 561 18:05:44 -1205.379348 2.276860 BFGS: 562 18:05:45 -1205.408214 2.247927 BFGS: 563 18:05:46 -1205.437299 2.217753 BFGS: 564 18:05:47 -1205.466291 2.184822 BFGS: 565 18:05:49 -1205.495194 2.150233 BFGS: 566 18:05:50 -1205.524045 2.114596 BFGS: 567 18:05:51 -1205.551973 2.079230 BFGS: 568 18:05:52 -1205.580283 2.040926 BFGS: 569 18:05:53 -1205.608472 2.000879 BFGS: 570 18:05:54 -1205.636245 1.958507 BFGS: 571 18:05:55 -1205.663932 1.915320 BFGS: 572 18:05:56 -1205.691302 1.870555 BFGS: 573 18:05:57 -1205.718346 1.824397 BFGS: 574 18:05:58 -1205.745003 1.776888 BFGS: 575 18:05:59 -1205.771242 1.729069 BFGS: 576 18:06:00 -1205.797108 1.677890 BFGS: 577 18:06:01 -1205.822306 1.626636 BFGS: 578 18:06:02 -1205.847004 1.574116 BFGS: 579 18:06:03 -1205.871119 1.520373 BFGS: 580 18:06:04 -1205.894623 1.465415 BFGS: 581 18:06:05 -1205.917493 1.409268 BFGS: 582 18:06:06 -1205.939346 1.355233 BFGS: 583 18:06:06 -1205.960930 1.296320 BFGS: 584 18:06:07 -1205.981208 1.241071 BFGS: 585 18:06:08 -1206.001182 1.180680 BFGS: 586 18:06:09 -1206.020237 1.119570 BFGS: 587 18:06:10 -1206.038492 1.056948 BFGS: 588 18:06:11 -1206.055830 0.993158 BFGS: 589 18:06:12 -1206.072227 0.928106 BFGS: 590 18:06:13 -1206.087628 0.861857 BFGS: 591 18:06:14 -1206.102037 0.792490 BFGS: 592 18:06:15 -1206.115253 0.727955 BFGS: 593 18:06:16 -1206.127262 0.661388 BFGS: 594 18:06:17 -1206.138382 0.591069 BFGS: 595 18:06:18 -1206.148223 0.520173 BFGS: 596 18:06:19 -1206.156919 0.447026 BFGS: 597 18:06:20 -1206.164311 0.372909 BFGS: 598 18:06:21 -1206.170416 0.296846 BFGS: 599 18:06:22 -1206.175182 0.217199 BFGS: 600 18:06:23 -1206.178434 0.143506 BFGS: 601 18:06:24 -1206.180304 0.067152 BFGS: 602 18:06:25 -1206.180669 0.017508 BFGS: 603 18:06:26 -1206.180685 0.016028 BFGS: 604 18:06:28 -1206.180708 0.012316 BFGS: 605 18:06:29 -1206.180715 0.009205 BFGS: 606 18:06:30 -1206.180716 0.008997 BFGS: 607 18:06:31 -1206.180717 0.008679 BFGS: 608 18:06:32 -1206.180717 0.008291 BFGS: 609 18:06:33 -1206.180718 0.007849 BFGS: 610 18:06:34 -1206.180718 0.007604 BFGS: 611 18:06:35 -1206.180718 0.007292 BFGS: 612 18:06:36 -1206.180718 0.007385 BFGS: 613 18:06:37 -1206.180719 0.007409 BFGS: 614 18:06:38 -1206.180721 0.007039 BFGS: 615 18:06:39 -1206.180726 0.007128 BFGS: 616 18:06:40 -1206.180732 0.006472 BFGS: 617 18:06:41 -1206.180736 0.003353 BFGS: 618 18:06:42 -1206.180738 0.001611 BFGS: 619 18:06:43 -1206.180738 0.000963 BFGS: 620 18:06:44 -1206.180738 0.000468 BFGS: 621 18:06:45 -1206.180738 0.000156 BFGS: 622 18:06:46 -1206.180738 0.000046 BFGS: 623 18:06:47 -1206.180738 0.000018 BFGS: 624 18:06:48 -1206.180738 0.000008 BFGS: 625 18:06:49 -1206.180738 0.000002 BFGS: 626 18:06:50 -1206.180738 0.000001 BFGS: 627 18:06:51 -1206.180738 0.000000 BFGS: 628 18:06:52 -1206.180738 0.000000 BFGS: 629 18:06:53 -1206.180738 0.000000 BFGS: 630 18:06:53 -1206.180738 0.000000 BFGS: 631 18:06:54 -1206.180738 0.000000 Minimization converged after 631 steps. Maximum force component: 1.4029574470304154e-08 eV/Angstrom Maximum stress component: 3.392542413676559e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.37734031 0.82711394 0.93862772] [0.62265969 0.82711394 0.56137228] [0.87734031 0.32711394 0.93862772] [0.12265969 0.32711394 0.56137228] [0.62265969 0.17288606 0.06137228] [0.37734031 0.17288606 0.43862772] [0.12265969 0.67288606 0.06137228] [0.87734031 0.67288606 0.43862772] [0.3682775 0.6754823 0.67697565] [0.6317225 0.6754823 0.82302435] [0.8682775 0.1754823 0.67697565] [0.1317225 0.1754823 0.82302435] [0.6317225 0.3245177 0.32302435] [0.3682775 0.3245177 0.17697565] [0.1317225 0.8245177 0.32302435] [0.8682775 0.8245177 0.17697565] [0.13370461 0.48274435 0.81842759] [0.86629539 0.48274435 0.68157241] [0.63370461 0.98274435 0.81842759] [0.36629539 0.98274435 0.68157241] [0.86629539 0.51725565 0.18157241] [0.13370461 0.51725565 0.31842759] [0.36629539 0.01725565 0.18157241] [0.63370461 0.01725565 0.31842759] [0.8776979 0.02125951 0.94105299] [0.1223021 0.02125951 0.55894701] [0.3776979 0.52125951 0.94105299] [0.6223021 0.52125951 0.55894701] [0.1223021 0.97874049 0.05894701] [0.8776979 0.97874049 0.44105299] [0.6223021 0.47874049 0.05894701] [0.3776979 0.47874049 0.44105299] [0.89524626 0.80664668 0.70753041] [0.10475374 0.80664668 0.79246959] [0.39524626 0.30664668 0.70753041] [0.60475374 0.30664668 0.79246959] [0.10475374 0.19335332 0.29246959] [0.89524626 0.19335332 0.20753041] [0.60475374 0.69335332 0.29246959] [0.39524626 0.69335332 0.20753041]] cellpar = Cell([[8.216802757765468, 1.7303606472810767e-17, 0.2678494727143483], [6.807811559223399e-17, 6.6106136700158835, 1.648072686788107e-17], [3.7167980482359946, 3.0477347455686104e-18, 5.35705798585716]]) forces = [[ 1.03304215e-08 -3.06070839e-09 -1.34207538e-08] [-1.03304215e-08 -3.06070839e-09 1.34207538e-08] [ 1.03304215e-08 -3.06070839e-09 -1.34207538e-08] [-1.03304215e-08 -3.06070839e-09 1.34207538e-08] [-1.03304215e-08 3.06070839e-09 1.34207538e-08] [ 1.03304215e-08 3.06070839e-09 -1.34207538e-08] [-1.03304215e-08 3.06070839e-09 1.34207538e-08] [ 1.03304215e-08 3.06070839e-09 -1.34207538e-08] [-3.86016967e-09 2.18914015e-09 1.49823244e-09] [ 3.86016967e-09 2.18914015e-09 -1.49823244e-09] [-3.86016967e-09 2.18914015e-09 1.49823244e-09] [ 3.86016967e-09 2.18914015e-09 -1.49823244e-09] [ 3.86016967e-09 -2.18914015e-09 -1.49823244e-09] [-3.86016967e-09 -2.18914015e-09 1.49823244e-09] [ 3.86016967e-09 -2.18914015e-09 -1.49823244e-09] [-3.86016967e-09 -2.18914015e-09 1.49823244e-09] [ 2.19709555e-09 -7.74061473e-10 -3.63103185e-09] [-2.19709555e-09 -7.74061473e-10 3.63103185e-09] [ 2.19709555e-09 -7.74061473e-10 -3.63103185e-09] [-2.19709555e-09 -7.74061473e-10 3.63103185e-09] [-2.19709555e-09 7.74061473e-10 3.63103185e-09] [ 2.19709555e-09 7.74061473e-10 -3.63103185e-09] [-2.19709555e-09 7.74061473e-10 3.63103185e-09] [ 2.19709555e-09 7.74061473e-10 -3.63103185e-09] [-3.90593838e-09 -9.99740393e-09 1.13635303e-09] [ 3.90593838e-09 -9.99740393e-09 -1.13635303e-09] [-3.90593838e-09 -9.99740393e-09 1.13635303e-09] [ 3.90593838e-09 -9.99740393e-09 -1.13635303e-09] [ 3.90593838e-09 9.99740393e-09 -1.13635303e-09] [-3.90593838e-09 9.99740393e-09 1.13635303e-09] [ 3.90593838e-09 9.99740393e-09 -1.13635303e-09] [-3.90593838e-09 9.99740393e-09 1.13635303e-09] [ 1.50026993e-09 4.72790600e-09 1.40295745e-08] [-1.50026993e-09 4.72790600e-09 -1.40295745e-08] [ 1.50026993e-09 4.72790600e-09 1.40295745e-08] [-1.50026993e-09 4.72790600e-09 -1.40295745e-08] [-1.50026993e-09 -4.72790600e-09 -1.40295745e-08] [ 1.50026993e-09 -4.72790600e-09 1.40295745e-08] [-1.50026993e-09 -4.72790600e-09 -1.40295745e-08] [ 1.50026993e-09 -4.72790600e-09 1.40295745e-08]] stress = [ 6.76495880e-12 1.52510155e-10 -3.39254241e-10 8.84157683e-28 -6.57270757e-11 9.74589485e-28] energy per atom = -30.154518448822387 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0