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 16:19:35 -221.393408 5.0097 BFGS: 1 16:19:35 -222.928518 3.8500 BFGS: 2 16:19:35 -224.077685 3.5998 BFGS: 3 16:19:35 -225.195797 3.3665 BFGS: 4 16:19:35 -226.227115 3.2461 BFGS: 5 16:19:35 -227.281137 3.1814 BFGS: 6 16:19:35 -228.218897 3.3546 BFGS: 7 16:19:35 -230.270395 3.3461 BFGS: 8 16:19:35 -232.025520 3.5174 BFGS: 9 16:19:35 -233.807458 3.7355 BFGS: 10 16:19:35 -235.485914 4.5749 BFGS: 11 16:19:35 -237.710467 4.0780 BFGS: 12 16:19:35 -239.990881 3.8784 BFGS: 13 16:19:35 -241.863039 3.8659 BFGS: 14 16:19:35 -245.396657 4.0628 BFGS: 15 16:19:35 -249.132622 5.0776 BFGS: 16 16:19:35 -253.062978 5.0041 BFGS: 17 16:19:35 -257.863207 5.4305 BFGS: 18 16:19:35 -263.058426 5.1943 BFGS: 19 16:19:35 -268.036022 5.7099 BFGS: 20 16:19:35 -275.313274 6.0752 BFGS: 21 16:19:35 -282.579054 7.5900 BFGS: 22 16:19:35 -289.774379 10.1880 BFGS: 23 16:19:35 -296.917312 13.6090 BFGS: 24 16:19:35 -304.039969 17.7353 BFGS: 25 16:19:35 -311.151779 22.5239 BFGS: 26 16:19:35 -318.184952 27.8961 BFGS: 27 16:19:35 -325.125655 33.9675 BFGS: 28 16:19:35 -331.637312 40.3957 BFGS: 29 16:19:35 -337.595447 47.0967 BFGS: 30 16:19:36 -343.287309 53.9898 BFGS: 31 16:19:36 -348.161876 60.6041 BFGS: 32 16:19:36 -352.303003 66.2376 BFGS: 33 16:19:36 -355.992910 69.5130 BFGS: 34 16:19:36 -359.940197 71.1988 BFGS: 35 16:19:36 -363.793436 72.0203 BFGS: 36 16:19:36 -367.326798 72.8092 BFGS: 37 16:19:36 -370.239263 72.3372 BFGS: 38 16:19:36 -372.762712 73.3264 BFGS: 39 16:19:36 -374.869554 71.5231 BFGS: 40 16:19:36 -376.949122 71.8077 BFGS: 41 16:19:36 -378.919389 70.7111 BFGS: 42 16:19:36 -380.907058 70.1196 BFGS: 43 16:19:36 -382.927949 69.3642 BFGS: 44 16:19:36 -384.986000 68.6238 BFGS: 45 16:19:36 -387.049095 67.9247 BFGS: 46 16:19:36 -389.153611 67.2664 BFGS: 47 16:19:36 -391.338870 66.5958 BFGS: 48 16:19:36 -393.668729 65.9079 BFGS: 49 16:19:36 -396.230105 65.1787 BFGS: 50 16:19:36 -399.205908 64.2016 BFGS: 51 16:19:36 -402.676776 63.5407 BFGS: 52 16:19:36 -406.061000 63.3681 BFGS: 53 16:19:36 -410.375996 62.0619 BFGS: 54 16:19:36 -415.323883 60.3155 BFGS: 55 16:19:36 -420.950517 58.8315 BFGS: 56 16:19:36 -427.135327 56.4833 BFGS: 57 16:19:36 -433.850249 55.2393 BFGS: 58 16:19:36 -440.091000 51.5343 BFGS: 59 16:19:36 -446.314522 49.1200 BFGS: 60 16:19:36 -451.962022 46.9449 BFGS: 61 16:19:36 -456.748126 45.1968 BFGS: 62 16:19:36 -460.561644 43.7806 BFGS: 63 16:19:36 -463.476479 42.6546 BFGS: 64 16:19:36 -465.675842 41.7537 BFGS: 65 16:19:36 -467.498338 40.9766 BFGS: 66 16:19:36 -469.105114 40.2730 BFGS: 67 16:19:36 -470.575948 39.6261 BFGS: 68 16:19:36 -471.954784 39.0204 BFGS: 69 16:19:36 -473.267755 38.4486 BFGS: 70 16:19:36 -474.530617 37.9023 BFGS: 71 16:19:36 -475.754697 37.3777 BFGS: 72 16:19:36 -476.947055 36.8698 BFGS: 73 16:19:36 -478.113185 36.3786 BFGS: 74 16:19:36 -479.256847 35.8995 BFGS: 75 16:19:36 -480.380927 35.4322 BFGS: 76 16:19:36 -481.487643 34.9756 BFGS: 77 16:19:36 -482.579130 34.5301 BFGS: 78 16:19:36 -483.656373 34.0930 BFGS: 79 16:19:36 -484.720518 33.6662 BFGS: 80 16:19:36 -485.772627 33.2490 BFGS: 81 16:19:36 -486.811918 32.8425 BFGS: 82 16:19:36 -487.841474 32.4467 BFGS: 83 16:19:36 -488.861681 32.0617 BFGS: 84 16:19:36 -489.873794 31.6853 BFGS: 85 16:19:36 -490.877771 31.3198 BFGS: 86 16:19:36 -491.875678 30.9625 BFGS: 87 16:19:36 -492.867672 30.6138 BFGS: 88 16:19:37 -493.854633 30.2740 BFGS: 89 16:19:37 -494.837409 29.9430 BFGS: 90 16:19:37 -495.817330 29.6200 BFGS: 91 16:19:37 -496.792661 29.3065 BFGS: 92 16:19:37 -497.756127 29.0072 BFGS: 93 16:19:37 -498.702231 28.7408 BFGS: 94 16:19:37 -499.630209 28.5093 BFGS: 95 16:19:37 -500.541751 28.3175 BFGS: 96 16:19:37 -501.443023 28.1611 BFGS: 97 16:19:37 -502.338708 28.0365 BFGS: 98 16:19:37 -503.235567 27.9359 BFGS: 99 16:19:37 -504.139279 27.8525 BFGS: 100 16:19:37 -505.054129 27.7811 BFGS: 101 16:19:37 -505.983070 27.7179 BFGS: 102 16:19:37 -506.928385 27.6635 BFGS: 103 16:19:37 -507.891169 27.6076 BFGS: 104 16:19:37 -508.871821 27.5576 BFGS: 105 16:19:37 -509.871490 27.5103 BFGS: 106 16:19:37 -510.891196 27.4664 BFGS: 107 16:19:37 -511.931254 27.4242 BFGS: 108 16:19:37 -512.992681 27.3843 BFGS: 109 16:19:37 -514.078695 27.3435 BFGS: 110 16:19:37 -515.186822 27.3063 BFGS: 111 16:19:37 -516.319361 27.2701 BFGS: 112 16:19:37 -517.476655 27.2352 BFGS: 113 16:19:37 -518.659955 27.2015 BFGS: 114 16:19:37 -519.868934 27.1684 BFGS: 115 16:19:37 -521.105012 27.1358 BFGS: 116 16:19:37 -522.367714 27.1054 BFGS: 117 16:19:37 -523.657503 27.0732 BFGS: 118 16:19:37 -524.974993 27.0456 BFGS: 119 16:19:37 -526.321771 27.0186 BFGS: 120 16:19:37 -527.698734 26.9926 BFGS: 121 16:19:37 -529.106627 26.9675 BFGS: 122 16:19:37 -530.546240 26.9432 BFGS: 123 16:19:37 -532.018353 26.9194 BFGS: 124 16:19:37 -533.523748 26.8962 BFGS: 125 16:19:37 -535.063215 26.8733 BFGS: 126 16:19:37 -536.637999 26.8505 BFGS: 127 16:19:37 -538.246965 26.8273 BFGS: 128 16:19:37 -539.893819 26.8046 BFGS: 129 16:19:37 -541.578325 26.7803 BFGS: 130 16:19:37 -543.301066 26.7548 BFGS: 131 16:19:37 -545.062907 26.7304 BFGS: 132 16:19:37 -546.862710 26.7002 BFGS: 133 16:19:37 -548.702449 26.6665 BFGS: 134 16:19:37 -550.583957 26.6307 BFGS: 135 16:19:37 -552.506396 26.5903 BFGS: 136 16:19:37 -554.472057 26.5444 BFGS: 137 16:19:37 -556.479952 26.4974 BFGS: 138 16:19:37 -558.531598 26.4453 BFGS: 139 16:19:37 -560.627104 26.3878 BFGS: 140 16:19:37 -562.767783 26.3239 BFGS: 141 16:19:37 -564.951455 26.2543 BFGS: 142 16:19:38 -567.172684 26.1804 BFGS: 143 16:19:38 -569.427951 26.1053 BFGS: 144 16:19:38 -571.707032 26.0220 BFGS: 145 16:19:38 -574.009189 25.9431 BFGS: 146 16:19:38 -576.271489 25.8466 BFGS: 147 16:19:38 -578.423782 25.7163 BFGS: 148 16:19:38 -580.425725 25.5435 BFGS: 149 16:19:38 -582.276618 25.3307 BFGS: 150 16:19:38 -583.992028 25.0840 BFGS: 151 16:19:38 -585.599652 24.8055 BFGS: 152 16:19:38 -587.119940 24.4961 BFGS: 153 16:19:38 -588.573108 24.1609 BFGS: 154 16:19:38 -589.966364 23.8002 BFGS: 155 16:19:38 -591.312678 23.4170 BFGS: 156 16:19:38 -592.618847 23.0114 BFGS: 157 16:19:38 -593.888646 22.5866 BFGS: 158 16:19:38 -595.127893 22.1439 BFGS: 159 16:19:38 -596.338826 21.6830 BFGS: 160 16:19:38 -597.523848 21.2082 BFGS: 161 16:19:38 -598.684445 20.7208 BFGS: 162 16:19:38 -599.823111 20.2167 BFGS: 163 16:19:38 -600.937892 19.7010 BFGS: 164 16:19:38 -602.032150 19.1744 BFGS: 165 16:19:38 -603.103354 18.6358 BFGS: 166 16:19:38 -604.157082 18.0892 BFGS: 167 16:19:38 -605.190715 17.5328 BFGS: 168 16:19:38 -606.206405 16.9718 BFGS: 169 16:19:38 -607.202565 16.4042 BFGS: 170 16:19:38 -608.181128 15.8354 BFGS: 171 16:19:38 -609.141177 15.2651 BFGS: 172 16:19:38 -610.086998 14.6922 BFGS: 173 16:19:38 -611.014996 14.1185 BFGS: 174 16:19:38 -611.929773 13.5493 BFGS: 175 16:19:38 -612.829922 12.9865 BFGS: 176 16:19:38 -613.720060 12.4314 BFGS: 177 16:19:38 -614.598314 11.8837 BFGS: 178 16:19:38 -615.469608 11.3513 BFGS: 179 16:19:38 -616.330729 10.8292 BFGS: 180 16:19:38 -617.192332 10.3290 BFGS: 181 16:19:38 -618.022147 9.8498 BFGS: 182 16:19:38 -618.828961 9.4215 BFGS: 183 16:19:38 -619.600963 9.0081 BFGS: 184 16:19:38 -620.363617 8.6495 BFGS: 185 16:19:38 -621.097374 8.3002 BFGS: 186 16:19:38 -621.828956 8.0023 BFGS: 187 16:19:38 -622.543391 7.7194 BFGS: 188 16:19:38 -623.254633 7.4727 BFGS: 189 16:19:38 -623.960367 7.2471 BFGS: 190 16:19:38 -624.666278 7.0471 BFGS: 191 16:19:38 -625.374787 6.8713 BFGS: 192 16:19:38 -626.089676 6.7175 BFGS: 193 16:19:39 -626.812378 6.5866 BFGS: 194 16:19:39 -627.545856 6.4802 BFGS: 195 16:19:39 -628.293895 6.3968 BFGS: 196 16:19:39 -629.059926 6.3336 BFGS: 197 16:19:39 -629.847435 6.2912 BFGS: 198 16:19:39 -630.662198 6.2692 BFGS: 199 16:19:39 -631.508076 6.2659 BFGS: 200 16:19:39 -632.389879 6.2820 BFGS: 201 16:19:39 -633.315557 6.3163 BFGS: 202 16:19:39 -634.292519 6.3690 BFGS: 203 16:19:39 -635.323029 6.4379 BFGS: 204 16:19:39 -636.414600 6.5221 BFGS: 205 16:19:39 -637.576724 6.6212 BFGS: 206 16:19:39 -638.820839 6.7321 BFGS: 207 16:19:39 -640.158051 6.8535 BFGS: 208 16:19:39 -641.599340 6.9840 BFGS: 209 16:19:39 -643.156943 7.1196 BFGS: 210 16:19:39 -644.843221 7.2580 BFGS: 211 16:19:39 -646.662316 7.3907 BFGS: 212 16:19:39 -648.629910 7.5226 BFGS: 213 16:19:39 -650.747913 7.6448 BFGS: 214 16:19:39 -653.009582 7.7470 BFGS: 215 16:19:39 -655.407199 7.8279 BFGS: 216 16:19:39 -657.921688 7.8745 BFGS: 217 16:19:39 -660.502947 7.8816 BFGS: 218 16:19:39 -663.051586 7.8443 BFGS: 219 16:19:39 -665.496813 7.9008 BFGS: 220 16:19:39 -668.177594 8.4087 BFGS: 221 16:19:39 -670.688395 8.9429 BFGS: 222 16:19:39 -673.003983 9.1709 BFGS: 223 16:19:39 -675.034860 9.3412 BFGS: 224 16:19:39 -676.857364 9.3526 BFGS: 225 16:19:39 -678.508570 9.3052 BFGS: 226 16:19:39 -680.043818 9.1889 BFGS: 227 16:19:39 -681.490191 9.0666 BFGS: 228 16:19:39 -682.874915 8.9136 BFGS: 229 16:19:39 -684.207737 8.7740 BFGS: 230 16:19:39 -685.482185 8.6161 BFGS: 231 16:19:39 -686.732354 8.4715 BFGS: 232 16:19:39 -687.951503 8.3127 BFGS: 233 16:19:39 -689.162114 8.1631 BFGS: 234 16:19:39 -690.356794 8.0366 BFGS: 235 16:19:39 -691.545118 7.8810 BFGS: 236 16:19:39 -692.724663 7.7151 BFGS: 237 16:19:39 -693.895890 7.5516 BFGS: 238 16:19:40 -695.057278 7.3794 BFGS: 239 16:19:40 -696.209704 7.2874 BFGS: 240 16:19:40 -697.354358 7.3870 BFGS: 241 16:19:40 -698.490468 7.4682 BFGS: 242 16:19:40 -699.619842 7.5381 BFGS: 243 16:19:40 -700.741114 7.5959 BFGS: 244 16:19:40 -701.858862 7.6465 BFGS: 245 16:19:40 -702.973063 7.8402 BFGS: 246 16:19:40 -704.083904 8.0400 BFGS: 247 16:19:40 -705.190743 8.2268 BFGS: 248 16:19:40 -706.296222 8.4086 BFGS: 249 16:19:40 -707.399631 8.5770 BFGS: 250 16:19:40 -708.502396 8.7421 BFGS: 251 16:19:40 -709.604158 8.8932 BFGS: 252 16:19:40 -710.708637 9.0434 BFGS: 253 16:19:40 -711.814400 9.1818 BFGS: 254 16:19:40 -712.920096 9.3205 BFGS: 255 16:19:40 -714.025164 9.4468 BFGS: 256 16:19:40 -715.130805 9.5699 BFGS: 257 16:19:40 -716.239067 9.6859 BFGS: 258 16:19:40 -717.347494 9.7925 BFGS: 259 16:19:40 -718.457067 9.8969 BFGS: 260 16:19:40 -719.564772 9.9957 BFGS: 261 16:19:40 -720.672833 10.0826 BFGS: 262 16:19:40 -721.779952 10.1699 BFGS: 263 16:19:40 -722.885331 10.2454 BFGS: 264 16:19:40 -723.987443 10.3242 BFGS: 265 16:19:40 -725.085787 10.3782 BFGS: 266 16:19:40 -726.178261 10.4459 BFGS: 267 16:19:40 -727.264447 10.4868 BFGS: 268 16:19:40 -728.344915 10.5378 BFGS: 269 16:19:40 -729.416198 10.5645 BFGS: 270 16:19:40 -730.475644 10.6099 BFGS: 271 16:19:40 -731.519742 10.7470 BFGS: 272 16:19:40 -732.548749 10.9346 BFGS: 273 16:19:40 -733.557300 11.1088 BFGS: 274 16:19:40 -734.547255 11.2802 BFGS: 275 16:19:40 -735.514727 11.4380 BFGS: 276 16:19:40 -736.455437 11.5880 BFGS: 277 16:19:40 -737.367274 11.7237 BFGS: 278 16:19:40 -738.244325 11.8489 BFGS: 279 16:19:41 -739.094747 11.9620 BFGS: 280 16:19:41 -739.917899 12.0660 BFGS: 281 16:19:41 -740.720436 12.1665 BFGS: 282 16:19:41 -741.503556 12.2518 BFGS: 283 16:19:41 -742.272062 12.3317 BFGS: 284 16:19:41 -743.027925 12.4068 BFGS: 285 16:19:41 -743.774838 12.4793 BFGS: 286 16:19:41 -744.514893 12.5538 BFGS: 287 16:19:41 -745.249907 12.6227 BFGS: 288 16:19:41 -745.981157 12.6900 BFGS: 289 16:19:41 -746.710193 12.7584 BFGS: 290 16:19:41 -747.438441 12.8231 BFGS: 291 16:19:41 -748.166376 12.8860 BFGS: 292 16:19:41 -748.895797 12.9474 BFGS: 293 16:19:41 -749.628538 13.0144 BFGS: 294 16:19:41 -750.365768 13.0803 BFGS: 295 16:19:41 -751.110178 13.1573 BFGS: 296 16:19:41 -751.859910 13.2296 BFGS: 297 16:19:41 -752.615224 13.3081 BFGS: 298 16:19:41 -753.375737 13.3942 BFGS: 299 16:19:41 -754.139928 13.4842 BFGS: 300 16:19:41 -754.907951 13.5730 BFGS: 301 16:19:41 -755.679606 13.6644 BFGS: 302 16:19:41 -756.454638 13.7644 BFGS: 303 16:19:41 -757.233696 13.8745 BFGS: 304 16:19:41 -758.016693 13.9678 BFGS: 305 16:19:41 -758.802781 14.0669 BFGS: 306 16:19:41 -759.593416 14.1642 BFGS: 307 16:19:41 -760.386855 14.2630 BFGS: 308 16:19:41 -761.184168 14.3640 BFGS: 309 16:19:41 -761.985712 14.4648 BFGS: 310 16:19:41 -762.793513 14.5674 BFGS: 311 16:19:41 -763.606693 14.6733 BFGS: 312 16:19:41 -764.426254 14.7742 BFGS: 313 16:19:41 -765.252659 14.8752 BFGS: 314 16:19:41 -766.086833 14.9804 BFGS: 315 16:19:42 -766.929172 15.0831 BFGS: 316 16:19:42 -767.782319 15.1891 BFGS: 317 16:19:42 -768.645725 15.2957 BFGS: 318 16:19:42 -769.521492 15.4014 BFGS: 319 16:19:42 -770.410698 15.5064 BFGS: 320 16:19:42 -771.313441 15.6155 BFGS: 321 16:19:42 -772.231757 15.7275 BFGS: 322 16:19:42 -773.166279 15.8352 BFGS: 323 16:19:42 -774.119619 15.9555 BFGS: 324 16:19:42 -775.090758 16.0645 BFGS: 325 16:19:42 -776.081975 16.1765 BFGS: 326 16:19:42 -777.095179 16.2952 BFGS: 327 16:19:42 -778.133107 16.4102 BFGS: 328 16:19:42 -779.195808 16.5276 BFGS: 329 16:19:42 -780.287817 16.6505 BFGS: 330 16:19:42 -781.408761 16.7757 BFGS: 331 16:19:42 -782.559353 16.9083 BFGS: 332 16:19:42 -783.741085 17.0334 BFGS: 333 16:19:42 -784.955537 17.1625 BFGS: 334 16:19:42 -786.204494 17.2944 BFGS: 335 16:19:42 -787.490135 17.4336 BFGS: 336 16:19:42 -788.814851 17.5795 BFGS: 337 16:19:42 -790.179718 17.7217 BFGS: 338 16:19:42 -791.587568 17.8714 BFGS: 339 16:19:42 -793.040622 18.0278 BFGS: 340 16:19:42 -794.540567 18.1829 BFGS: 341 16:19:42 -796.090183 18.3426 BFGS: 342 16:19:42 -797.692189 18.5145 BFGS: 343 16:19:42 -799.349015 18.6939 BFGS: 344 16:19:42 -801.063379 18.8768 BFGS: 345 16:19:42 -802.839281 19.0782 BFGS: 346 16:19:42 -804.681477 19.2682 BFGS: 347 16:19:42 -806.587991 19.4629 BFGS: 348 16:19:42 -808.562654 19.6639 BFGS: 349 16:19:42 -810.609477 19.8829 BFGS: 350 16:19:43 -812.727394 20.1073 BFGS: 351 16:19:43 -814.920006 20.3291 BFGS: 352 16:19:43 -817.192202 20.5595 BFGS: 353 16:19:43 -819.545718 20.8007 BFGS: 354 16:19:43 -821.979274 21.0538 BFGS: 355 16:19:43 -824.493198 21.3074 BFGS: 356 16:19:43 -827.090679 21.5673 BFGS: 357 16:19:43 -829.771293 21.8409 BFGS: 358 16:19:43 -832.532984 22.1172 BFGS: 359 16:19:43 -835.378060 22.4017 BFGS: 360 16:19:43 -838.305310 22.6895 BFGS: 361 16:19:43 -841.313889 22.9907 BFGS: 362 16:19:43 -844.397804 23.3036 BFGS: 363 16:19:43 -847.550635 23.6109 BFGS: 364 16:19:43 -850.772406 23.9457 BFGS: 365 16:19:43 -854.050374 24.2538 BFGS: 366 16:19:43 -857.391072 24.5719 BFGS: 367 16:19:43 -860.780124 24.8901 BFGS: 368 16:19:43 -864.216092 25.2074 BFGS: 369 16:19:43 -867.687793 25.5244 BFGS: 370 16:19:43 -871.187311 25.8392 BFGS: 371 16:19:43 -874.712513 26.1718 BFGS: 372 16:19:43 -878.248494 26.4799 BFGS: 373 16:19:43 -881.792204 26.7833 BFGS: 374 16:19:43 -885.338299 27.0922 BFGS: 375 16:19:43 -888.876867 27.3858 BFGS: 376 16:19:43 -892.407621 27.6766 BFGS: 377 16:19:43 -895.925280 27.9671 BFGS: 378 16:19:43 -899.427592 28.2489 BFGS: 379 16:19:43 -902.912851 28.5233 BFGS: 380 16:19:43 -906.377131 28.8012 BFGS: 381 16:19:43 -909.820631 29.0599 BFGS: 382 16:19:44 -913.238974 29.3192 BFGS: 383 16:19:44 -916.634348 29.5657 BFGS: 384 16:19:44 -920.008978 29.8212 BFGS: 385 16:19:44 -923.364519 30.0683 BFGS: 386 16:19:44 -926.693592 30.3027 BFGS: 387 16:19:44 -929.997889 30.5303 BFGS: 388 16:19:44 -933.282392 30.7553 BFGS: 389 16:19:44 -936.544060 30.9846 BFGS: 390 16:19:44 -939.782702 31.2012 BFGS: 391 16:19:44 -943.005121 31.4175 BFGS: 392 16:19:44 -946.204336 31.6203 BFGS: 393 16:19:44 -949.380691 31.8238 BFGS: 394 16:19:44 -952.542841 32.0198 BFGS: 395 16:19:44 -955.686287 32.2110 BFGS: 396 16:19:44 -958.816597 32.3994 BFGS: 397 16:19:44 -961.928407 32.5937 BFGS: 398 16:19:44 -965.020695 32.7791 BFGS: 399 16:19:44 -968.094198 32.9600 BFGS: 400 16:19:44 -971.152214 33.1426 BFGS: 401 16:19:44 -974.193052 33.3180 BFGS: 402 16:19:44 -977.223077 33.4970 BFGS: 403 16:19:44 -980.229717 33.6624 BFGS: 404 16:19:44 -983.220312 33.8301 BFGS: 405 16:19:44 -986.190001 33.9960 BFGS: 406 16:19:44 -989.143300 34.1599 BFGS: 407 16:19:44 -992.072951 34.3208 BFGS: 408 16:19:44 -994.990028 34.4817 BFGS: 409 16:19:44 -997.869830 34.6323 BFGS: 410 16:19:44 -1000.750346 34.8006 BFGS: 411 16:19:44 -1003.579051 34.9426 BFGS: 412 16:19:45 -1006.510897 35.1620 BFGS: 413 16:19:45 -1009.419959 35.3416 BFGS: 414 16:19:45 -1012.250026 35.4899 BFGS: 415 16:19:45 -1015.150468 35.6698 BFGS: 416 16:19:45 -1018.177181 35.8833 BFGS: 417 16:19:45 -1021.119810 36.0293 BFGS: 418 16:19:45 -1024.042405 36.1966 BFGS: 419 16:19:45 -1027.009309 36.3359 BFGS: 420 16:19:45 -1030.101190 36.4169 BFGS: 421 16:19:45 -1033.190398 36.5870 BFGS: 422 16:19:45 -1036.223540 36.7371 BFGS: 423 16:19:45 -1039.350918 36.9155 BFGS: 424 16:19:45 -1042.492651 37.0681 BFGS: 425 16:19:45 -1045.607077 37.2265 BFGS: 426 16:19:45 -1048.849295 37.3686 BFGS: 427 16:19:45 -1052.274271 37.5038 BFGS: 428 16:19:45 -1055.910714 37.6167 BFGS: 429 16:19:45 -1059.572706 37.7676 BFGS: 430 16:19:45 -1063.189520 37.8951 BFGS: 431 16:19:45 -1066.740427 38.0089 BFGS: 432 16:19:45 -1070.208751 38.1144 BFGS: 433 16:19:45 -1073.582755 38.2058 BFGS: 434 16:19:45 -1076.854802 38.2828 BFGS: 435 16:19:45 -1080.023992 38.3447 BFGS: 436 16:19:45 -1083.096764 38.3947 BFGS: 437 16:19:45 -1086.086153 38.4491 BFGS: 438 16:19:45 -1089.002164 38.4730 BFGS: 439 16:19:46 -1091.860935 38.4930 BFGS: 440 16:19:46 -1094.678555 38.5089 BFGS: 441 16:19:46 -1097.458620 38.5186 BFGS: 442 16:19:46 -1100.214461 38.5174 BFGS: 443 16:19:46 -1102.944547 38.4747 BFGS: 444 16:19:46 -1105.668089 38.4152 BFGS: 445 16:19:46 -1108.393121 38.3614 BFGS: 446 16:19:46 -1111.114374 38.2691 BFGS: 447 16:19:46 -1113.842995 38.1660 BFGS: 448 16:19:46 -1116.576784 38.0355 BFGS: 449 16:19:46 -1119.318808 37.8943 BFGS: 450 16:19:46 -1122.065923 37.7224 BFGS: 451 16:19:46 -1124.820200 37.5289 BFGS: 452 16:19:46 -1127.579258 37.3169 BFGS: 453 16:19:46 -1130.341180 37.0748 BFGS: 454 16:19:46 -1133.103962 36.8147 BFGS: 455 16:19:46 -1135.865831 36.5620 BFGS: 456 16:19:46 -1138.612651 36.2350 BFGS: 457 16:19:46 -1141.356091 35.8839 BFGS: 458 16:19:46 -1144.087887 35.4894 BFGS: 459 16:19:46 -1146.808163 35.0567 BFGS: 460 16:19:46 -1149.510249 34.5881 BFGS: 461 16:19:46 -1152.188893 34.0648 BFGS: 462 16:19:46 -1154.841476 33.5105 BFGS: 463 16:19:46 -1157.458818 32.8786 BFGS: 464 16:19:47 -1160.038649 32.2119 BFGS: 465 16:19:47 -1162.567908 31.4649 BFGS: 466 16:19:47 -1165.044921 30.6403 BFGS: 467 16:19:47 -1167.454991 29.7279 BFGS: 468 16:19:47 -1169.795417 28.7384 BFGS: 469 16:19:47 -1172.051757 27.6558 BFGS: 470 16:19:47 -1174.218870 26.4628 BFGS: 471 16:19:47 -1176.285322 25.1673 BFGS: 472 16:19:47 -1178.249450 23.7770 BFGS: 473 16:19:47 -1180.098110 22.2667 BFGS: 474 16:19:47 -1181.837250 20.6406 BFGS: 475 16:19:47 -1183.455554 18.9057 BFGS: 476 16:19:47 -1184.964413 17.0471 BFGS: 477 16:19:47 -1186.353668 15.7629 BFGS: 478 16:19:47 -1187.644449 15.9077 BFGS: 479 16:19:47 -1188.823877 15.9732 BFGS: 480 16:19:47 -1189.926499 16.0694 BFGS: 481 16:19:47 -1190.926759 15.9884 BFGS: 482 16:19:47 -1191.829530 15.9806 BFGS: 483 16:19:47 -1192.604648 15.6264 BFGS: 484 16:19:47 -1193.321967 15.4288 BFGS: 485 16:19:47 -1193.977313 14.7539 BFGS: 486 16:19:47 -1194.630923 14.1506 BFGS: 487 16:19:47 -1195.290518 13.0786 BFGS: 488 16:19:48 -1195.999289 11.8501 BFGS: 489 16:19:48 -1196.781786 10.0620 BFGS: 490 16:19:48 -1197.708656 7.7392 BFGS: 491 16:19:48 -1198.373291 7.7770 BFGS: 492 16:19:48 -1198.909982 8.2482 BFGS: 493 16:19:48 -1199.320213 8.4489 BFGS: 494 16:19:48 -1199.617045 8.3922 BFGS: 495 16:19:48 -1199.836601 8.1427 BFGS: 496 16:19:48 -1200.171284 7.7583 BFGS: 497 16:19:48 -1200.427536 7.4394 BFGS: 498 16:19:48 -1200.627841 7.1778 BFGS: 499 16:19:48 -1200.781682 6.9413 BFGS: 500 16:19:48 -1200.883813 6.8151 BFGS: 501 16:19:48 -1201.082371 6.5712 BFGS: 502 16:19:48 -1201.252428 6.3028 BFGS: 503 16:19:48 -1201.412367 5.9645 BFGS: 504 16:19:48 -1201.507473 5.7762 BFGS: 505 16:19:48 -1201.586868 5.7414 BFGS: 506 16:19:48 -1201.680175 5.8478 BFGS: 507 16:19:48 -1201.802053 6.0821 BFGS: 508 16:19:48 -1201.949307 6.3577 BFGS: 509 16:19:48 -1202.133476 6.6555 BFGS: 510 16:19:48 -1202.340795 6.9270 BFGS: 511 16:19:49 -1202.535878 7.1479 BFGS: 512 16:19:49 -1202.658011 7.1630 BFGS: 513 16:19:49 -1202.762800 7.0258 BFGS: 514 16:19:49 -1202.926369 6.6880 BFGS: 515 16:19:49 -1203.116338 6.2899 BFGS: 516 16:19:49 -1203.316211 5.9020 BFGS: 517 16:19:49 -1203.520801 5.5156 BFGS: 518 16:19:49 -1203.723332 5.1249 BFGS: 519 16:19:49 -1203.915511 4.7269 BFGS: 520 16:19:49 -1204.089571 4.3187 BFGS: 521 16:19:49 -1204.238657 3.8991 BFGS: 522 16:19:49 -1204.357449 3.4682 BFGS: 523 16:19:49 -1204.441575 3.0256 BFGS: 524 16:19:49 -1204.488442 2.5835 BFGS: 525 16:19:49 -1204.502031 2.2555 BFGS: 526 16:19:49 -1204.506516 2.1874 BFGS: 527 16:19:49 -1204.543713 1.7192 BFGS: 528 16:19:49 -1204.584170 1.5686 BFGS: 529 16:19:49 -1204.632096 1.5493 BFGS: 530 16:19:49 -1204.684162 1.4673 BFGS: 531 16:19:49 -1204.733436 1.3091 BFGS: 532 16:19:49 -1204.768622 1.2437 BFGS: 533 16:19:49 -1204.778825 1.3981 BFGS: 534 16:19:49 -1204.788853 1.5345 BFGS: 535 16:19:50 -1204.810205 1.7739 BFGS: 536 16:19:50 -1204.838949 1.9593 BFGS: 537 16:19:50 -1204.866881 2.0208 BFGS: 538 16:19:50 -1204.890289 2.0081 BFGS: 539 16:19:50 -1204.908878 1.9638 BFGS: 540 16:19:50 -1204.921936 1.9145 BFGS: 541 16:19:50 -1204.930509 1.8843 BFGS: 542 16:19:50 -1204.936205 1.9080 BFGS: 543 16:19:50 -1204.942969 1.9856 BFGS: 544 16:19:50 -1204.950194 2.0459 BFGS: 545 16:19:50 -1204.967342 2.1505 BFGS: 546 16:19:50 -1204.986480 2.2402 BFGS: 547 16:19:50 -1205.007424 2.3033 BFGS: 548 16:19:50 -1205.029904 2.3474 BFGS: 549 16:19:50 -1205.053572 2.3766 BFGS: 550 16:19:50 -1205.078193 2.3951 BFGS: 551 16:19:50 -1205.103590 2.4052 BFGS: 552 16:19:50 -1205.129634 2.4088 BFGS: 553 16:19:50 -1205.156226 2.4069 BFGS: 554 16:19:50 -1205.183286 2.4005 BFGS: 555 16:19:50 -1205.210834 2.3900 BFGS: 556 16:19:50 -1205.237985 2.3799 BFGS: 557 16:19:50 -1205.265281 2.3671 BFGS: 558 16:19:51 -1205.293379 2.3483 BFGS: 559 16:19:51 -1205.321837 2.3266 BFGS: 560 16:19:51 -1205.350516 2.3023 BFGS: 561 16:19:51 -1205.379348 2.2769 BFGS: 562 16:19:51 -1205.408214 2.2479 BFGS: 563 16:19:51 -1205.437299 2.2178 BFGS: 564 16:19:51 -1205.466291 2.1848 BFGS: 565 16:19:51 -1205.495194 2.1502 BFGS: 566 16:19:51 -1205.524045 2.1146 BFGS: 567 16:19:51 -1205.551973 2.0792 BFGS: 568 16:19:51 -1205.580283 2.0409 BFGS: 569 16:19:51 -1205.608472 2.0009 BFGS: 570 16:19:51 -1205.636245 1.9585 BFGS: 571 16:19:51 -1205.663932 1.9153 BFGS: 572 16:19:51 -1205.691302 1.8706 BFGS: 573 16:19:51 -1205.718346 1.8244 BFGS: 574 16:19:51 -1205.745003 1.7769 BFGS: 575 16:19:51 -1205.771242 1.7291 BFGS: 576 16:19:51 -1205.797108 1.6779 BFGS: 577 16:19:51 -1205.822306 1.6266 BFGS: 578 16:19:51 -1205.847004 1.5741 BFGS: 579 16:19:51 -1205.871119 1.5204 BFGS: 580 16:19:51 -1205.894623 1.4654 BFGS: 581 16:19:52 -1205.917493 1.4093 BFGS: 582 16:19:52 -1205.939346 1.3552 BFGS: 583 16:19:52 -1205.960930 1.2963 BFGS: 584 16:19:52 -1205.981208 1.2411 BFGS: 585 16:19:52 -1206.001182 1.1807 BFGS: 586 16:19:52 -1206.020237 1.1196 BFGS: 587 16:19:52 -1206.038492 1.0569 BFGS: 588 16:19:52 -1206.055830 0.9932 BFGS: 589 16:19:52 -1206.072227 0.9281 BFGS: 590 16:19:52 -1206.087628 0.8619 BFGS: 591 16:19:52 -1206.102037 0.7925 BFGS: 592 16:19:52 -1206.115253 0.7280 BFGS: 593 16:19:52 -1206.127262 0.6614 BFGS: 594 16:19:52 -1206.138382 0.5911 BFGS: 595 16:19:52 -1206.148223 0.5202 BFGS: 596 16:19:52 -1206.156919 0.4470 BFGS: 597 16:19:52 -1206.164311 0.3729 BFGS: 598 16:19:52 -1206.170416 0.2968 BFGS: 599 16:19:52 -1206.175182 0.2172 BFGS: 600 16:19:52 -1206.178434 0.1435 BFGS: 601 16:19:52 -1206.180304 0.0672 BFGS: 602 16:19:52 -1206.180669 0.0175 BFGS: 603 16:19:52 -1206.180685 0.0160 BFGS: 604 16:19:53 -1206.180708 0.0123 BFGS: 605 16:19:53 -1206.180715 0.0092 BFGS: 606 16:19:53 -1206.180716 0.0090 BFGS: 607 16:19:53 -1206.180717 0.0087 BFGS: 608 16:19:53 -1206.180717 0.0083 BFGS: 609 16:19:53 -1206.180718 0.0078 BFGS: 610 16:19:53 -1206.180718 0.0076 BFGS: 611 16:19:53 -1206.180718 0.0073 BFGS: 612 16:19:53 -1206.180718 0.0074 BFGS: 613 16:19:53 -1206.180719 0.0074 BFGS: 614 16:19:53 -1206.180721 0.0070 BFGS: 615 16:19:53 -1206.180726 0.0071 BFGS: 616 16:19:53 -1206.180732 0.0065 BFGS: 617 16:19:53 -1206.180736 0.0034 BFGS: 618 16:19:53 -1206.180738 0.0016 BFGS: 619 16:19:53 -1206.180738 0.0010 BFGS: 620 16:19:53 -1206.180738 0.0005 BFGS: 621 16:19:53 -1206.180738 0.0002 BFGS: 622 16:19:53 -1206.180738 0.0000 BFGS: 623 16:19:53 -1206.180738 0.0000 BFGS: 624 16:19:53 -1206.180738 0.0000 BFGS: 625 16:19:53 -1206.180738 0.0000 BFGS: 626 16:19:53 -1206.180738 0.0000 BFGS: 627 16:19:53 -1206.180738 0.0000 BFGS: 628 16:19:54 -1206.180738 0.0000 BFGS: 629 16:19:54 -1206.180738 0.0000 BFGS: 630 16:19:54 -1206.180738 0.0000 BFGS: 631 16:19:54 -1206.180738 0.0000 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