element(s): ['S'] AFLOW prototype label: A_mP36_14_9e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['19.4891', '0.42782376', '0.8494697', '145.2816', '0.8089774', '0.91171228', '0.75441757', '0.21664906', '0.96562644', '0.16324183', '0.11898836', '0.75486984', '0.071456674', '0.22964718', '0.57473003', '0.22148116', '0.31683399', '0.47419635', '0.20809631', '0.4930945', '0.55128705', '0.37443346', '0.50281377', '0.74846659', '0.30755254', '0.52711393', '0.95042767', '0.40187011', '0.70553511', '0.016882356', '0.56522691'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] representative atom coordinates = [[0.1910226 0.91171228 0.05455983] [0.78335094 0.96562644 0.05340723] [0.88101164 0.75486984 0.04753169] [0.77035282 0.57473003 0.00816602] [0.68316601 0.47419635 0.10873768] [0.5069055 0.55128705 0.11866104] [0.49718623 0.74846659 0.19526123] [0.47288607 0.95042767 0.12524382] [0.29446489 0.01688236 0.1403082 ]] spacegroup = 14 cell = [[11.1128, 0, 0], [0, 8.3379, 0], [0.79868400588574, 0, 16.536123276595]] ========================================= Step Time Energy fmax BFGS: 0 15:33:38 -194.791153 3.625080 BFGS: 1 15:33:39 -196.077675 3.256530 BFGS: 2 15:33:39 -197.023518 2.740755 BFGS: 3 15:33:39 -197.973357 2.368572 BFGS: 4 15:33:39 -198.891252 2.200260 BFGS: 5 15:33:39 -199.836185 2.443185 BFGS: 6 15:33:39 -200.973825 2.807546 BFGS: 7 15:33:39 -202.331441 3.325241 BFGS: 8 15:33:39 -203.704241 4.418439 BFGS: 9 15:33:39 -204.815119 6.961229 BFGS: 10 15:33:39 -207.521832 4.008625 BFGS: 11 15:33:39 -209.826881 3.587374 BFGS: 12 15:33:39 -212.151037 3.863250 BFGS: 13 15:33:39 -214.512029 4.182279 BFGS: 14 15:33:39 -216.967218 4.868413 BFGS: 15 15:33:39 -219.616861 5.801874 BFGS: 16 15:33:39 -222.588505 6.491601 BFGS: 17 15:33:39 -225.911093 6.892929 BFGS: 18 15:33:39 -229.692708 7.165335 BFGS: 19 15:33:40 -234.048956 7.717591 BFGS: 20 15:33:40 -238.834372 8.122710 BFGS: 21 15:33:40 -243.907147 8.280456 BFGS: 22 15:33:40 -249.117150 8.176868 BFGS: 23 15:33:40 -254.373909 8.012381 BFGS: 24 15:33:40 -259.816882 8.438962 BFGS: 25 15:33:40 -264.815783 8.593359 BFGS: 26 15:33:40 -269.409701 8.181550 BFGS: 27 15:33:40 -273.700009 7.725301 BFGS: 28 15:33:40 -277.711815 5.882543 BFGS: 29 15:33:40 -280.682740 7.301047 BFGS: 30 15:33:40 -282.720785 9.545535 BFGS: 31 15:33:40 -285.105597 11.552291 BFGS: 32 15:33:41 -287.567411 13.507354 BFGS: 33 15:33:41 -289.832066 15.530634 BFGS: 34 15:33:41 -291.702932 18.105222 BFGS: 35 15:33:41 -293.640211 18.801492 BFGS: 36 15:33:41 -295.539195 20.135643 BFGS: 37 15:33:41 -297.468793 20.679655 BFGS: 38 15:33:41 -299.476314 21.425892 BFGS: 39 15:33:41 -301.570770 21.752602 BFGS: 40 15:33:41 -303.778838 22.030939 BFGS: 41 15:33:41 -306.118747 21.770836 BFGS: 42 15:33:41 -308.612083 21.892984 BFGS: 43 15:33:41 -311.257420 22.116651 BFGS: 44 15:33:41 -314.054555 21.005236 BFGS: 45 15:33:41 -316.912347 20.604334 BFGS: 46 15:33:41 -319.929370 18.771043 BFGS: 47 15:33:41 -322.828038 17.499376 BFGS: 48 15:33:41 -325.959286 15.839989 BFGS: 49 15:33:41 -328.935583 15.907191 BFGS: 50 15:33:41 -332.064486 16.983618 BFGS: 51 15:33:42 -335.421192 17.629344 BFGS: 52 15:33:42 -339.094372 18.155078 BFGS: 53 15:33:42 -343.370887 17.979961 BFGS: 54 15:33:42 -347.379403 15.675230 BFGS: 55 15:33:42 -351.045839 14.685270 BFGS: 56 15:33:42 -354.492834 12.744595 BFGS: 57 15:33:42 -357.876828 11.872861 BFGS: 58 15:33:42 -361.215773 10.536936 BFGS: 59 15:33:42 -364.473929 9.814003 BFGS: 60 15:33:42 -367.690917 9.622520 BFGS: 61 15:33:42 -370.910909 9.950982 BFGS: 62 15:33:42 -374.144741 10.165360 BFGS: 63 15:33:43 -377.399912 10.237229 BFGS: 64 15:33:43 -380.691761 10.165607 BFGS: 65 15:33:43 -384.013916 9.931355 BFGS: 66 15:33:43 -387.208726 9.613951 BFGS: 67 15:33:43 -390.246430 9.389897 BFGS: 68 15:33:43 -393.166284 9.163198 BFGS: 69 15:33:43 -395.979139 9.047400 BFGS: 70 15:33:43 -398.699405 9.238523 BFGS: 71 15:33:43 -401.293408 9.400132 BFGS: 72 15:33:43 -403.757915 9.475342 BFGS: 73 15:33:44 -406.030802 9.524931 BFGS: 74 15:33:44 -408.130972 9.469997 BFGS: 75 15:33:44 -410.032046 9.403993 BFGS: 76 15:33:44 -411.785734 9.276557 BFGS: 77 15:33:44 -413.405977 9.144420 BFGS: 78 15:33:44 -414.930724 8.987968 BFGS: 79 15:33:44 -416.376929 8.826222 BFGS: 80 15:33:44 -417.767055 8.678095 BFGS: 81 15:33:44 -419.111604 8.497444 BFGS: 82 15:33:44 -420.438552 8.301602 BFGS: 83 15:33:45 -421.768670 8.090486 BFGS: 84 15:33:45 -423.123413 7.867394 BFGS: 85 15:33:45 -424.523123 7.632384 BFGS: 86 15:33:45 -425.938265 7.914789 BFGS: 87 15:33:45 -427.319524 8.481551 BFGS: 88 15:33:45 -428.666161 9.019003 BFGS: 89 15:33:45 -429.985643 9.589205 BFGS: 90 15:33:45 -431.307340 10.077713 BFGS: 91 15:33:46 -432.624937 10.623960 BFGS: 92 15:33:46 -433.953981 11.068645 BFGS: 93 15:33:46 -435.303715 11.551407 BFGS: 94 15:33:47 -436.721978 11.908521 BFGS: 95 15:33:47 -438.297028 12.205635 BFGS: 96 15:33:47 -439.886403 12.389773 BFGS: 97 15:33:47 -441.373897 12.618437 BFGS: 98 15:33:48 -442.746505 12.515904 BFGS: 99 15:33:48 -444.055362 12.577027 BFGS: 100 15:33:48 -445.262543 12.118141 BFGS: 101 15:33:48 -446.450472 11.816139 BFGS: 102 15:33:49 -447.483917 10.937113 BFGS: 103 15:33:49 -448.523051 10.181446 BFGS: 104 15:33:49 -449.532346 8.537944 BFGS: 105 15:33:49 -450.555276 7.222380 BFGS: 106 15:33:49 -451.695087 5.502363 BFGS: 107 15:33:50 -452.928799 5.260862 BFGS: 108 15:33:50 -454.308415 4.651179 BFGS: 109 15:33:50 -455.581851 4.101799 BFGS: 110 15:33:50 -456.651485 4.252920 BFGS: 111 15:33:50 -457.527041 4.486292 BFGS: 112 15:33:50 -458.220627 4.724798 BFGS: 113 15:33:51 -458.822556 5.009235 BFGS: 114 15:33:51 -459.359092 5.250527 BFGS: 115 15:33:51 -459.859358 5.463794 BFGS: 116 15:33:51 -460.335793 5.656086 BFGS: 117 15:33:51 -460.798121 5.834988 BFGS: 118 15:33:51 -461.251801 6.004774 BFGS: 119 15:33:52 -461.700784 6.169224 BFGS: 120 15:33:52 -462.147489 6.330711 BFGS: 121 15:33:52 -462.593824 6.493046 BFGS: 122 15:33:52 -463.040672 6.656628 BFGS: 123 15:33:52 -463.488458 6.826888 BFGS: 124 15:33:53 -463.940876 6.997270 BFGS: 125 15:33:53 -464.398143 7.174512 BFGS: 126 15:33:53 -464.862779 7.364727 BFGS: 127 15:33:53 -465.334438 7.571723 BFGS: 128 15:33:54 -465.810834 7.795388 BFGS: 129 15:33:54 -466.289279 8.037220 BFGS: 130 15:33:54 -466.763741 8.285820 BFGS: 131 15:33:54 -467.228330 8.537839 BFGS: 132 15:33:55 -467.686598 8.792778 BFGS: 133 15:33:55 -468.141069 9.049838 BFGS: 134 15:33:55 -468.594460 9.310461 BFGS: 135 15:33:55 -469.045882 9.571618 BFGS: 136 15:33:56 -469.494708 9.834749 BFGS: 137 15:33:56 -469.939581 10.100168 BFGS: 138 15:33:56 -470.389423 10.366410 BFGS: 139 15:33:56 -470.832664 10.629974 BFGS: 140 15:33:57 -471.274629 10.888864 BFGS: 141 15:33:57 -471.708638 11.146362 BFGS: 142 15:33:57 -472.139680 11.395496 BFGS: 143 15:33:57 -472.559151 11.634525 BFGS: 144 15:33:58 -472.976328 11.858104 BFGS: 145 15:33:58 -473.508145 12.069050 BFGS: 146 15:33:58 -474.019136 12.236138 BFGS: 147 15:33:58 -474.519913 12.373533 BFGS: 148 15:33:58 -475.012654 12.480610 BFGS: 149 15:33:59 -475.503494 12.574840 BFGS: 150 15:33:59 -475.995546 12.649523 BFGS: 151 15:33:59 -476.489558 12.707658 BFGS: 152 15:33:59 -476.990248 12.752007 BFGS: 153 15:33:59 -477.497428 12.789023 BFGS: 154 15:34:00 -478.014377 12.814744 BFGS: 155 15:34:00 -478.539402 12.832361 BFGS: 156 15:34:00 -479.076272 12.841743 BFGS: 157 15:34:00 -479.622833 12.844001 BFGS: 158 15:34:01 -480.180377 13.008376 BFGS: 159 15:34:01 -480.747567 13.366714 BFGS: 160 15:34:01 -481.323986 13.728786 BFGS: 161 15:34:01 -481.904713 14.093037 BFGS: 162 15:34:02 -482.451922 14.435819 BFGS: 163 15:34:02 -483.019064 14.792121 BFGS: 164 15:34:02 -483.594836 15.139510 BFGS: 165 15:34:02 -484.174238 15.464978 BFGS: 166 15:34:02 -484.748308 15.763901 BFGS: 167 15:34:03 -485.316917 16.031625 BFGS: 168 15:34:03 -485.877811 16.275004 BFGS: 169 15:34:03 -486.433448 16.474105 BFGS: 170 15:34:03 -486.981739 16.653392 BFGS: 171 15:34:03 -487.526655 16.782313 BFGS: 172 15:34:03 -488.065550 16.898749 BFGS: 173 15:34:03 -488.603633 16.963394 BFGS: 174 15:34:03 -489.136391 17.023398 BFGS: 175 15:34:04 -489.669999 17.030833 BFGS: 176 15:34:04 -490.204679 17.040892 BFGS: 177 15:34:04 -490.735428 17.028689 BFGS: 178 15:34:04 -491.278065 16.970728 BFGS: 179 15:34:05 -491.811551 16.968901 BFGS: 180 15:34:05 -492.362391 16.861601 BFGS: 181 15:34:05 -492.910134 16.850603 BFGS: 182 15:34:05 -493.467091 16.749523 BFGS: 183 15:34:06 -494.025741 16.711415 BFGS: 184 15:34:06 -494.589985 16.614574 BFGS: 185 15:34:06 -495.157544 16.556295 BFGS: 186 15:34:06 -495.731374 16.455491 BFGS: 187 15:34:06 -496.309298 16.386219 BFGS: 188 15:34:06 -496.895020 16.276280 BFGS: 189 15:34:07 -497.486932 16.189861 BFGS: 190 15:34:07 -498.088058 16.068929 BFGS: 191 15:34:07 -498.697579 15.966939 BFGS: 192 15:34:07 -499.316902 15.835538 BFGS: 193 15:34:07 -499.946550 15.716156 BFGS: 194 15:34:08 -500.589518 15.569997 BFGS: 195 15:34:08 -501.245133 15.434342 BFGS: 196 15:34:08 -501.915400 15.276432 BFGS: 197 15:34:09 -502.599462 15.126755 BFGS: 198 15:34:09 -503.299173 14.958832 BFGS: 199 15:34:09 -504.014106 14.878167 BFGS: 200 15:34:09 -504.745101 14.858792 BFGS: 201 15:34:09 -505.491742 14.839651 BFGS: 202 15:34:10 -506.255146 14.809325 BFGS: 203 15:34:10 -507.036351 14.782799 BFGS: 204 15:34:10 -507.834844 14.746892 BFGS: 205 15:34:10 -508.650484 14.709052 BFGS: 206 15:34:10 -509.484728 14.666466 BFGS: 207 15:34:10 -510.331401 14.611468 BFGS: 208 15:34:11 -511.200358 14.568610 BFGS: 209 15:34:11 -512.084627 14.491812 BFGS: 210 15:34:11 -512.989412 14.422800 BFGS: 211 15:34:11 -513.870103 14.336059 BFGS: 212 15:34:11 -514.781256 14.255353 BFGS: 213 15:34:12 -515.728608 14.146163 BFGS: 214 15:34:12 -516.664510 14.035002 BFGS: 215 15:34:12 -517.630503 13.914924 BFGS: 216 15:34:12 -518.624176 13.778443 BFGS: 217 15:34:12 -519.614044 13.636659 BFGS: 218 15:34:12 -520.617783 13.487436 BFGS: 219 15:34:12 -521.654860 13.321992 BFGS: 220 15:34:12 -522.520450 13.185889 BFGS: 221 15:34:12 -523.502302 13.016824 BFGS: 222 15:34:13 -524.499454 12.841715 BFGS: 223 15:34:13 -525.500500 12.656745 BFGS: 224 15:34:13 -526.503017 12.463705 BFGS: 225 15:34:13 -527.496437 12.264374 BFGS: 226 15:34:13 -528.478707 12.049414 BFGS: 227 15:34:13 -529.463324 11.821321 BFGS: 228 15:34:13 -530.431641 11.576631 BFGS: 229 15:34:13 -531.377849 11.684456 BFGS: 230 15:34:13 -532.312627 11.793916 BFGS: 231 15:34:13 -533.221332 11.894317 BFGS: 232 15:34:13 -534.126848 11.996390 BFGS: 233 15:34:14 -535.024791 12.097289 BFGS: 234 15:34:14 -535.944971 12.314333 BFGS: 235 15:34:14 -536.868951 12.694086 BFGS: 236 15:34:14 -537.822878 13.045855 BFGS: 237 15:34:14 -538.776972 13.427358 BFGS: 238 15:34:14 -539.786001 13.774361 BFGS: 239 15:34:14 -540.807623 14.131232 BFGS: 240 15:34:14 -541.914981 14.473253 BFGS: 241 15:34:15 -543.023003 14.802129 BFGS: 242 15:34:15 -544.258451 15.114498 BFGS: 243 15:34:15 -545.465896 15.408137 BFGS: 244 15:34:15 -546.607406 15.603639 BFGS: 245 15:34:16 -547.929145 15.846360 BFGS: 246 15:34:16 -549.066577 15.954317 BFGS: 247 15:34:16 -550.300171 16.069547 BFGS: 248 15:34:16 -551.462909 16.103535 BFGS: 249 15:34:17 -552.662921 16.121873 BFGS: 250 15:34:17 -553.846812 16.078152 BFGS: 251 15:34:17 -555.045936 16.014223 BFGS: 252 15:34:17 -556.251709 15.898983 BFGS: 253 15:34:17 -557.479774 15.757259 BFGS: 254 15:34:18 -558.711868 15.571985 BFGS: 255 15:34:18 -559.970867 15.362171 BFGS: 256 15:34:18 -561.233535 15.103187 BFGS: 257 15:34:18 -562.517255 14.824309 BFGS: 258 15:34:18 -563.798458 14.499912 BFGS: 259 15:34:19 -565.096545 14.165860 BFGS: 260 15:34:19 -566.371782 13.791081 BFGS: 261 15:34:19 -567.664075 13.433174 BFGS: 262 15:34:19 -568.903966 13.016275 BFGS: 263 15:34:19 -570.182253 12.673384 BFGS: 264 15:34:20 -571.364659 12.213467 BFGS: 265 15:34:20 -572.614720 11.893356 BFGS: 266 15:34:20 -573.768788 11.444884 BFGS: 267 15:34:20 -574.955136 11.092596 BFGS: 268 15:34:20 -576.098420 10.694556 BFGS: 269 15:34:20 -577.241968 10.333485 BFGS: 270 15:34:21 -578.367176 9.963144 BFGS: 271 15:34:21 -579.489267 9.595311 BFGS: 272 15:34:21 -580.666311 9.267726 BFGS: 273 15:34:21 -581.936089 9.290755 BFGS: 274 15:34:21 -583.261469 9.662558 BFGS: 275 15:34:22 -584.572648 10.031090 BFGS: 276 15:34:22 -585.830170 10.386303 BFGS: 277 15:34:22 -587.066196 10.738671 BFGS: 278 15:34:22 -588.304579 11.064397 BFGS: 279 15:34:22 -589.554688 11.378303 BFGS: 280 15:34:22 -590.832287 11.683522 BFGS: 281 15:34:22 -592.152126 11.969052 BFGS: 282 15:34:22 -593.522834 12.243183 BFGS: 283 15:34:22 -594.954027 12.508009 BFGS: 284 15:34:22 -596.454728 12.758440 BFGS: 285 15:34:23 -598.032750 13.004550 BFGS: 286 15:34:23 -599.698456 13.230803 BFGS: 287 15:34:23 -601.459098 13.446423 BFGS: 288 15:34:23 -603.325874 13.652434 BFGS: 289 15:34:23 -605.312319 13.850287 BFGS: 290 15:34:23 -607.428729 14.026928 BFGS: 291 15:34:23 -609.682801 14.184637 BFGS: 292 15:34:23 -612.076513 14.324420 BFGS: 293 15:34:23 -614.605013 14.429923 BFGS: 294 15:34:23 -617.152150 14.488963 BFGS: 295 15:34:23 -619.585179 14.498240 BFGS: 296 15:34:23 -621.844080 14.458374 BFGS: 297 15:34:23 -623.761582 14.358738 BFGS: 298 15:34:23 -625.464246 14.245574 BFGS: 299 15:34:23 -627.064915 14.239311 BFGS: 300 15:34:23 -628.646668 14.196493 BFGS: 301 15:34:23 -631.107941 13.946419 BFGS: 302 15:34:23 -632.514892 13.864301 BFGS: 303 15:34:23 -633.863233 13.823966 BFGS: 304 15:34:23 -635.229857 13.793041 BFGS: 305 15:34:23 -636.623328 13.770136 BFGS: 306 15:34:23 -638.058231 13.748751 BFGS: 307 15:34:23 -639.866788 13.597425 BFGS: 308 15:34:23 -641.206329 13.614098 BFGS: 309 15:34:23 -642.545279 13.636155 BFGS: 310 15:34:23 -643.895421 13.668365 BFGS: 311 15:34:24 -645.247520 13.700790 BFGS: 312 15:34:24 -646.609690 13.743618 BFGS: 313 15:34:24 -647.980966 13.785606 BFGS: 314 15:34:24 -649.366449 13.832052 BFGS: 315 15:34:24 -650.763248 13.877565 BFGS: 316 15:34:24 -652.169547 13.930454 BFGS: 317 15:34:24 -653.590374 13.973658 BFGS: 318 15:34:24 -655.023488 14.018640 BFGS: 319 15:34:24 -656.475884 14.066010 BFGS: 320 15:34:24 -657.950702 14.111297 BFGS: 321 15:34:24 -659.449557 14.140967 BFGS: 322 15:34:24 -660.984009 14.163323 BFGS: 323 15:34:24 -662.610224 14.098932 BFGS: 324 15:34:24 -664.435461 13.897390 BFGS: 325 15:34:24 -666.364866 13.583276 BFGS: 326 15:34:24 -668.097383 13.382103 BFGS: 327 15:34:24 -669.980338 12.986900 BFGS: 328 15:34:24 -671.718945 12.719835 BFGS: 329 15:34:24 -673.491678 12.353773 BFGS: 330 15:34:24 -675.267489 11.992304 BFGS: 331 15:34:24 -676.993234 11.657555 BFGS: 332 15:34:24 -678.712337 11.326938 BFGS: 333 15:34:24 -680.402134 11.024398 BFGS: 334 15:34:24 -682.085406 10.726665 BFGS: 335 15:34:24 -683.746276 10.823033 BFGS: 336 15:34:25 -685.398804 11.081685 BFGS: 337 15:34:25 -687.027486 11.338183 BFGS: 338 15:34:25 -688.638771 11.568215 BFGS: 339 15:34:25 -690.220676 11.793864 BFGS: 340 15:34:25 -691.776099 11.998027 BFGS: 341 15:34:25 -693.297340 12.187664 BFGS: 342 15:34:25 -694.783991 12.362355 BFGS: 343 15:34:25 -696.232340 12.526353 BFGS: 344 15:34:25 -697.643359 12.674232 BFGS: 345 15:34:25 -699.014664 12.816475 BFGS: 346 15:34:25 -700.351709 12.939669 BFGS: 347 15:34:25 -701.654115 13.062773 BFGS: 348 15:34:25 -702.926923 13.170116 BFGS: 349 15:34:25 -704.173673 13.278734 BFGS: 350 15:34:25 -705.397562 13.371181 BFGS: 351 15:34:25 -706.598077 13.464252 BFGS: 352 15:34:25 -707.779816 13.547996 BFGS: 353 15:34:25 -708.942396 13.632606 BFGS: 354 15:34:25 -710.090446 13.707036 BFGS: 355 15:34:25 -711.221957 13.783851 BFGS: 356 15:34:25 -712.340439 13.854132 BFGS: 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-1010.565718 1.846289 BFGS: 674 15:35:06 -1010.569463 1.837221 BFGS: 675 15:35:07 -1010.575233 1.821644 BFGS: 676 15:35:07 -1010.583953 1.785389 BFGS: 677 15:35:07 -1010.595423 1.860113 BFGS: 678 15:35:07 -1010.607588 1.989268 BFGS: 679 15:35:07 -1010.617656 1.965986 BFGS: 680 15:35:07 -1010.627562 1.850346 BFGS: 681 15:35:07 -1010.638270 1.899523 BFGS: 682 15:35:07 -1010.652649 1.966786 BFGS: 683 15:35:07 -1010.667742 1.978499 BFGS: 684 15:35:07 -1010.681135 1.931097 BFGS: 685 15:35:07 -1010.692120 1.858877 BFGS: 686 15:35:07 -1010.706125 1.759572 BFGS: 687 15:35:07 -1010.724815 1.894087 BFGS: 688 15:35:07 -1010.744190 1.920277 BFGS: 689 15:35:08 -1010.755330 1.812678 BFGS: 690 15:35:08 -1010.759885 1.698588 BFGS: 691 15:35:08 -1010.762246 1.625686 BFGS: 692 15:35:08 -1010.764500 1.560361 BFGS: 693 15:35:08 -1010.766389 1.564918 BFGS: 694 15:35:08 -1010.770685 1.632026 BFGS: 695 15:35:08 -1010.772884 1.692975 BFGS: 696 15:35:08 -1010.775606 1.803254 BFGS: 697 15:35:08 -1010.776752 1.790980 BFGS: 698 15:35:08 -1010.778199 1.770969 BFGS: 699 15:35:08 -1010.778566 1.747711 BFGS: 700 15:35:08 -1010.779897 1.693175 BFGS: 701 15:35:08 -1010.781021 1.679364 BFGS: 702 15:35:09 -1010.784696 1.709653 BFGS: 703 15:35:09 -1010.792428 1.734712 BFGS: 704 15:35:09 -1010.805804 1.738550 BFGS: 705 15:35:09 -1010.822130 1.721289 BFGS: 706 15:35:09 -1010.840922 1.689426 BFGS: 707 15:35:09 -1010.861428 1.646394 BFGS: 708 15:35:09 -1010.882924 1.594575 BFGS: 709 15:35:09 -1010.904639 1.535141 BFGS: 710 15:35:09 -1010.925780 1.469108 BFGS: 711 15:35:09 -1010.945553 1.397245 BFGS: 712 15:35:09 -1010.963211 1.320209 BFGS: 713 15:35:09 -1010.978088 1.238517 BFGS: 714 15:35:09 -1010.989667 1.152554 BFGS: 715 15:35:09 -1010.997713 1.062589 BFGS: 716 15:35:10 -1011.002486 0.976749 BFGS: 717 15:35:10 -1011.004576 0.942943 BFGS: 718 15:35:10 -1011.006534 0.948921 BFGS: 719 15:35:10 -1011.007150 0.964826 BFGS: 720 15:35:10 -1011.011829 1.058854 BFGS: 721 15:35:10 -1011.019598 1.159364 BFGS: 722 15:35:10 -1011.040189 1.305243 BFGS: 723 15:35:10 -1011.068078 1.361510 BFGS: 724 15:35:10 -1011.098309 1.334293 BFGS: 725 15:35:10 -1011.128812 1.259215 BFGS: 726 15:35:10 -1011.158149 1.156974 BFGS: 727 15:35:10 -1011.185450 1.040052 BFGS: 728 15:35:10 -1011.210233 0.915733 BFGS: 729 15:35:11 -1011.232290 0.788502 BFGS: 730 15:35:11 -1011.251346 0.662407 BFGS: 731 15:35:11 -1011.267397 0.539255 BFGS: 732 15:35:11 -1011.280681 0.471380 BFGS: 733 15:35:11 -1011.291414 0.442589 BFGS: 734 15:35:11 -1011.299807 0.417614 BFGS: 735 15:35:11 -1011.306051 0.394284 BFGS: 736 15:35:11 -1011.310473 0.374468 BFGS: 737 15:35:11 -1011.313336 0.357990 BFGS: 738 15:35:11 -1011.315079 0.347366 BFGS: 739 15:35:11 -1011.315879 0.351567 BFGS: 740 15:35:11 -1011.316338 0.375769 BFGS: 741 15:35:12 -1011.316435 0.388614 BFGS: 742 15:35:12 -1011.316581 0.425942 BFGS: 743 15:35:12 -1011.316611 0.431718 BFGS: 744 15:35:12 -1011.316748 0.446904 BFGS: 745 15:35:12 -1011.316976 0.459374 BFGS: 746 15:35:12 -1011.317656 0.476506 BFGS: 747 15:35:12 -1011.319228 0.489543 BFGS: 748 15:35:12 -1011.322889 0.480423 BFGS: 749 15:35:12 -1011.329658 0.406967 BFGS: 750 15:35:12 -1011.337984 0.241623 BFGS: 751 15:35:12 -1011.343065 0.094143 BFGS: 752 15:35:12 -1011.344260 0.026384 BFGS: 753 15:35:12 -1011.344356 0.009511 BFGS: 754 15:35:12 -1011.344362 0.004701 BFGS: 755 15:35:13 -1011.344363 0.001766 BFGS: 756 15:35:13 -1011.344364 0.000877 BFGS: 757 15:35:13 -1011.344364 0.000363 BFGS: 758 15:35:13 -1011.344364 0.000166 BFGS: 759 15:35:13 -1011.344364 0.000056 BFGS: 760 15:35:13 -1011.344364 0.000013 BFGS: 761 15:35:13 -1011.344364 0.000003 BFGS: 762 15:35:13 -1011.344364 0.000001 BFGS: 763 15:35:13 -1011.344364 0.000000 BFGS: 764 15:35:14 -1011.344364 0.000000 BFGS: 765 15:35:14 -1011.344364 0.000000 Minimization converged after 765 steps. Maximum force component: 1.2375314310526625e-08 eV/Angstrom Maximum stress component: 4.383114804144206e-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'] basis = [[4.07731005e-02 7.50000000e-01 1.00000000e+00] [9.59226900e-01 2.50000000e-01 5.00000000e-01] [9.59226900e-01 2.50000000e-01 3.20343752e-12] [4.07731005e-02 7.50000000e-01 5.00000000e-01] [7.11253695e-01 1.12723536e-01 8.15290690e-02] [2.88746305e-01 6.12723536e-01 4.18470931e-01] [2.88746305e-01 8.87276464e-01 9.18470931e-01] [7.11253695e-01 3.87276464e-01 5.81529069e-01] [7.97006156e-01 6.17232519e-01 8.67204825e-02] [2.02993844e-01 1.17232519e-01 4.13279518e-01] [2.02993844e-01 3.82767481e-01 9.13279518e-01] [7.97006156e-01 8.82767481e-01 5.86720482e-01] [5.44597820e-01 7.50000000e-01 2.76073275e-12] [4.55402180e-01 2.50000000e-01 5.00000000e-01] [4.55402180e-01 2.50000000e-01 1.00000000e+00] [5.44597820e-01 7.50000000e-01 5.00000000e-01] [5.43990183e-01 4.77308443e-01 1.59110004e-01] [4.56009817e-01 9.77308443e-01 3.40889996e-01] [4.56009817e-01 5.22691557e-01 8.40889996e-01] [5.43990183e-01 2.26915572e-02 6.59110004e-01] [2.88746305e-01 6.12723536e-01 8.15290690e-02] [7.11253695e-01 1.12723536e-01 4.18470931e-01] [7.11253695e-01 3.87276464e-01 9.18470931e-01] [2.88746305e-01 8.87276464e-01 5.81529069e-01] [2.95401065e-01 3.56462857e-01 2.50000000e-01] [7.04598935e-01 8.56462857e-01 2.50000000e-01] [7.04598935e-01 6.43537143e-01 7.50000000e-01] [2.95401065e-01 1.43537143e-01 7.50000000e-01] [4.56009817e-01 9.77308443e-01 1.59110004e-01] [5.43990183e-01 4.77308443e-01 3.40889996e-01] [5.43990183e-01 2.26915572e-02 8.40889996e-01] [4.56009817e-01 5.22691557e-01 6.59110004e-01] [2.02993844e-01 1.17232519e-01 8.67204825e-02] [7.97006156e-01 6.17232519e-01 4.13279518e-01] [7.97006156e-01 8.82767481e-01 9.13279518e-01] [2.02993844e-01 3.82767481e-01 5.86720482e-01]] cellpar = Cell([[7.059337781416432, -5.269813750718826e-17, 0.2223207806658195], [-7.255839496388862e-18, 3.88427231046218, -2.7671616673106034e-17], [-0.33904299091812834, -2.253379822292165e-16, 10.765610791159688]]) forces = [[ 5.68895251e-09 1.08654067e-08 2.19325115e-09] [-5.68895251e-09 1.08654067e-08 -2.19325115e-09] [-5.68895251e-09 -1.08654067e-08 -2.19325115e-09] [ 5.68895251e-09 -1.08654067e-08 2.19325115e-09] [ 2.27663358e-09 -1.62334798e-09 -9.58055879e-09] [-2.27663358e-09 -1.62334798e-09 9.58055879e-09] [-2.27663358e-09 1.62334798e-09 9.58055879e-09] [ 2.27663358e-09 1.62334798e-09 -9.58055879e-09] [-1.23753143e-08 9.54495228e-10 -5.27239203e-10] [ 1.23753143e-08 9.54495228e-10 5.27239203e-10] [ 1.23753143e-08 -9.54495228e-10 5.27239203e-10] [-1.23753143e-08 -9.54495228e-10 -5.27239203e-10] [ 2.70482111e-09 -1.01993113e-08 -8.96498516e-09] [-2.70482111e-09 -1.01993113e-08 8.96498516e-09] [-2.70482111e-09 1.01993113e-08 8.96498516e-09] [ 2.70482111e-09 1.01993113e-08 -8.96498516e-09] [ 9.09903979e-09 -1.89743089e-09 -1.28181071e-09] [-9.09903979e-09 -1.89743089e-09 1.28181071e-09] [-9.09903979e-09 1.89743089e-09 1.28181071e-09] [ 9.09903979e-09 1.89743089e-09 -1.28181071e-09] [-4.83319309e-09 3.26788301e-09 -1.14066530e-08] [ 4.83319309e-09 3.26788301e-09 1.14066530e-08] [ 4.83319309e-09 -3.26788301e-09 1.14066530e-08] [-4.83319309e-09 -3.26788301e-09 -1.14066530e-08] [-4.88333473e-09 2.35720367e-09 -5.96605441e-09] [ 4.88333473e-09 2.35720367e-09 5.96605441e-09] [ 4.88333473e-09 -2.35720367e-09 5.96605441e-09] [-4.88333473e-09 -2.35720367e-09 -5.96605441e-09] [ 3.96147125e-09 8.45201397e-09 3.48292778e-09] [-3.96147125e-09 8.45201397e-09 -3.48292778e-09] [-3.96147125e-09 -8.45201397e-09 -3.48292778e-09] [ 3.96147125e-09 -8.45201397e-09 3.48292778e-09] [-1.40648864e-09 -6.55676135e-09 4.76321282e-09] [ 1.40648864e-09 -6.55676135e-09 -4.76321282e-09] [ 1.40648864e-09 6.55676135e-09 -4.76321282e-09] [-1.40648864e-09 6.55676135e-09 4.76321282e-09]] stress = [-3.87581595e-10 -4.38311480e-10 -2.24827111e-10 -1.11004071e-27 9.23822357e-11 2.00664986e-26] energy per atom = -28.092898996535084 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mP36_14_9e, while relaxed is A_oP36_57_2cd3e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.