element(s): ['S'] AFLOW prototype label: A_oP24_58_eg2h Parameter names: ['a', 'b/a', 'c/a', 'z1', 'x2', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4809', '1.755022', '2.8911128', '0.21361885', '0.79590504', '0.25766155', '0.20348772', '0.12909427', '0.13689543', '0.99787792', '0.30218923', '0.10661474'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S'] representative atom coordinates = [[0. 0. 0.21361885] [0.79590504 0.25766155 0. ] [0.20348772 0.12909427 0.13689543] [0.99787792 0.30218923 0.10661474]] spacegroup = 58 cell = [[5.4809, 0, 0], [0, 9.6191, 0], [0, 0, 15.8459]] ========================================= Step Time Energy fmax BFGS: 0 16:59:47 -131.870124 3.3655 BFGS: 1 16:59:47 -132.733792 3.4574 BFGS: 2 16:59:47 -133.473654 2.9114 BFGS: 3 16:59:47 -134.180153 2.5308 BFGS: 4 16:59:47 -134.878466 2.3254 BFGS: 5 16:59:47 -135.589469 2.1364 BFGS: 6 16:59:47 -136.364537 2.4747 BFGS: 7 16:59:47 -137.254902 2.7816 BFGS: 8 16:59:47 -138.350633 3.1009 BFGS: 9 16:59:47 -139.691570 3.2583 BFGS: 10 16:59:47 -141.523866 3.6164 BFGS: 11 16:59:47 -143.136318 5.0109 BFGS: 12 16:59:47 -145.687131 5.2788 BFGS: 13 16:59:47 -148.649621 5.2271 BFGS: 14 16:59:47 -151.814180 5.7809 BFGS: 15 16:59:47 -154.109395 6.9926 BFGS: 16 16:59:47 -158.190011 7.4168 BFGS: 17 16:59:47 -162.918825 8.0468 BFGS: 18 16:59:47 -168.117963 8.8084 BFGS: 19 16:59:47 -173.805901 9.5682 BFGS: 20 16:59:47 -179.917020 10.1437 BFGS: 21 16:59:47 -186.257634 10.2686 BFGS: 22 16:59:47 -192.489549 9.6450 BFGS: 23 16:59:47 -198.278527 8.0707 BFGS: 24 16:59:47 -202.609530 6.5694 BFGS: 25 16:59:47 -206.046505 6.1107 BFGS: 26 16:59:47 -209.265583 6.6163 BFGS: 27 16:59:47 -212.490894 7.9835 BFGS: 28 16:59:47 -215.667866 10.1808 BFGS: 29 16:59:47 -218.065008 13.4645 BFGS: 30 16:59:47 -223.043109 7.7676 BFGS: 31 16:59:48 -226.221573 8.0086 BFGS: 32 16:59:48 -229.186545 9.4266 BFGS: 33 16:59:48 -234.501933 8.8645 BFGS: 34 16:59:48 -239.779443 9.0351 BFGS: 35 16:59:48 -244.869801 9.6994 BFGS: 36 16:59:48 -249.505893 10.4056 BFGS: 37 16:59:48 -253.335259 11.0957 BFGS: 38 16:59:48 -256.013564 11.7603 BFGS: 39 16:59:48 -257.810489 12.3101 BFGS: 40 16:59:48 -259.130719 12.5643 BFGS: 41 16:59:48 -260.228891 12.4720 BFGS: 42 16:59:48 -261.212143 12.0433 BFGS: 43 16:59:48 -262.111747 11.3726 BFGS: 44 16:59:48 -262.942935 10.4995 BFGS: 45 16:59:48 -263.708926 9.5367 BFGS: 46 16:59:48 -264.418084 8.5136 BFGS: 47 16:59:48 -265.030603 7.5947 BFGS: 48 16:59:48 -265.570884 6.7673 BFGS: 49 16:59:48 -266.067979 6.0415 BFGS: 50 16:59:48 -266.535454 5.3996 BFGS: 51 16:59:48 -266.991758 4.8290 BFGS: 52 16:59:48 -267.445230 4.3148 BFGS: 53 16:59:48 -267.901120 3.8384 BFGS: 54 16:59:48 -268.368619 3.3861 BFGS: 55 16:59:48 -268.859709 2.9560 BFGS: 56 16:59:48 -269.388198 2.5450 BFGS: 57 16:59:48 -269.974107 2.7799 BFGS: 58 16:59:48 -270.645361 3.0650 BFGS: 59 16:59:48 -271.444314 3.3662 BFGS: 60 16:59:48 -272.430777 3.6805 BFGS: 61 16:59:48 -273.690920 4.0126 BFGS: 62 16:59:48 -275.325235 4.3573 BFGS: 63 16:59:48 -277.324281 4.6903 BFGS: 64 16:59:48 -279.602913 4.9823 BFGS: 65 16:59:48 -282.077087 5.2237 BFGS: 66 16:59:48 -284.724738 5.4654 BFGS: 67 16:59:48 -287.507156 5.6113 BFGS: 68 16:59:48 -290.358942 5.7742 BFGS: 69 16:59:48 -293.222987 5.8872 BFGS: 70 16:59:48 -295.945233 6.0528 BFGS: 71 16:59:48 -298.442460 6.2062 BFGS: 72 16:59:48 -300.504850 6.4244 BFGS: 73 16:59:48 -301.808240 6.6026 BFGS: 74 16:59:48 -302.713293 6.7849 BFGS: 75 16:59:48 -303.436274 6.9452 BFGS: 76 16:59:48 -304.055477 7.0990 BFGS: 77 16:59:48 -304.619356 7.2360 BFGS: 78 16:59:48 -305.145376 7.3686 BFGS: 79 16:59:48 -305.650831 7.4910 BFGS: 80 16:59:48 -306.141035 7.6134 BFGS: 81 16:59:48 -306.625699 7.7300 BFGS: 82 16:59:48 -307.124665 7.8462 BFGS: 83 16:59:48 -307.626101 7.9615 BFGS: 84 16:59:48 -308.131837 8.0735 BFGS: 85 16:59:48 -308.643277 8.1855 BFGS: 86 16:59:48 -309.162292 8.2967 BFGS: 87 16:59:48 -309.690529 8.4146 BFGS: 88 16:59:48 -310.229867 8.5270 BFGS: 89 16:59:48 -310.780931 8.6395 BFGS: 90 16:59:48 -311.345414 8.7542 BFGS: 91 16:59:48 -311.925040 8.8681 BFGS: 92 16:59:48 -312.520411 8.9893 BFGS: 93 16:59:48 -313.132762 9.1166 BFGS: 94 16:59:48 -313.763314 9.2360 BFGS: 95 16:59:48 -314.411533 9.3567 BFGS: 96 16:59:48 -315.076318 9.4811 BFGS: 97 16:59:48 -315.757981 9.6074 BFGS: 98 16:59:48 -316.453237 9.7391 BFGS: 99 16:59:48 -317.161552 9.8732 BFGS: 100 16:59:49 -317.875664 10.0158 BFGS: 101 16:59:49 -318.593232 10.1599 BFGS: 102 16:59:49 -319.301195 10.3172 BFGS: 103 16:59:49 -319.990613 10.4751 BFGS: 104 16:59:49 -320.642518 10.6480 BFGS: 105 16:59:49 -321.246209 10.8210 BFGS: 106 16:59:49 -321.788143 11.0127 BFGS: 107 16:59:49 -322.270675 11.1872 BFGS: 108 16:59:49 -322.703172 11.3773 BFGS: 109 16:59:49 -323.101768 11.5432 BFGS: 110 16:59:49 -323.482308 11.7138 BFGS: 111 16:59:49 -323.855365 11.8712 BFGS: 112 16:59:49 -324.228002 12.0288 BFGS: 113 16:59:49 -324.602576 12.1756 BFGS: 114 16:59:49 -324.979808 12.3269 BFGS: 115 16:59:49 -325.357267 12.4661 BFGS: 116 16:59:49 -325.735848 12.6012 BFGS: 117 16:59:49 -326.115293 12.7316 BFGS: 118 16:59:49 -326.495541 12.8568 BFGS: 119 16:59:49 -326.876634 12.9760 BFGS: 120 16:59:49 -327.259071 13.1008 BFGS: 121 16:59:49 -327.643272 13.2108 BFGS: 122 16:59:49 -328.028451 13.3052 BFGS: 123 16:59:49 -328.414795 13.3948 BFGS: 124 16:59:49 -328.802499 13.4702 BFGS: 125 16:59:49 -329.191414 13.5324 BFGS: 126 16:59:49 -329.581254 13.5819 BFGS: 127 16:59:49 -329.971995 13.6183 BFGS: 128 16:59:49 -330.364047 13.6471 BFGS: 129 16:59:49 -330.756907 13.6592 BFGS: 130 16:59:49 -331.150974 13.6546 BFGS: 131 16:59:49 -331.546253 13.6366 BFGS: 132 16:59:49 -331.942660 13.6147 BFGS: 133 16:59:49 -332.340834 13.5878 BFGS: 134 16:59:49 -332.740597 13.5301 BFGS: 135 16:59:49 -333.142515 13.4587 BFGS: 136 16:59:49 -333.546632 13.3759 BFGS: 137 16:59:49 -333.953393 13.2884 BFGS: 138 16:59:49 -334.362610 13.1823 BFGS: 139 16:59:49 -334.774926 13.0649 BFGS: 140 16:59:49 -335.191182 12.9445 BFGS: 141 16:59:49 -335.611530 12.8092 BFGS: 142 16:59:49 -336.036904 12.6698 BFGS: 143 16:59:49 -336.466656 12.5123 BFGS: 144 16:59:49 -336.902051 12.3465 BFGS: 145 16:59:49 -337.343038 12.1700 BFGS: 146 16:59:49 -337.790387 11.9848 BFGS: 147 16:59:49 -338.244231 11.7890 BFGS: 148 16:59:49 -338.705224 11.5838 BFGS: 149 16:59:49 -339.173460 11.3677 BFGS: 150 16:59:49 -339.649841 11.1506 BFGS: 151 16:59:49 -340.133207 10.9127 BFGS: 152 16:59:49 -340.624450 10.6737 BFGS: 153 16:59:49 -341.122292 10.7800 BFGS: 154 16:59:49 -341.626528 10.9479 BFGS: 155 16:59:49 -342.137041 11.1181 BFGS: 156 16:59:49 -342.652074 11.2848 BFGS: 157 16:59:49 -343.172850 11.4445 BFGS: 158 16:59:49 -343.697281 11.6010 BFGS: 159 16:59:49 -344.224941 11.7549 BFGS: 160 16:59:50 -344.757242 11.9070 BFGS: 161 16:59:50 -345.290057 12.0537 BFGS: 162 16:59:50 -345.823781 12.1999 BFGS: 163 16:59:50 -346.358505 12.3411 BFGS: 164 16:59:50 -346.894532 12.4826 BFGS: 165 16:59:50 -347.431437 12.6154 BFGS: 166 16:59:50 -347.969485 12.7441 BFGS: 167 16:59:50 -348.507642 12.8727 BFGS: 168 16:59:50 -349.045377 12.9990 BFGS: 169 16:59:50 -349.582235 13.1188 BFGS: 170 16:59:50 -350.118637 13.2429 BFGS: 171 16:59:50 -350.654187 13.3593 BFGS: 172 16:59:50 -351.189226 13.4728 BFGS: 173 16:59:50 -351.723053 13.5882 BFGS: 174 16:59:50 -352.255085 13.7016 BFGS: 175 16:59:50 -352.786443 13.8119 BFGS: 176 16:59:50 -353.315972 13.9152 BFGS: 177 16:59:50 -353.843866 14.0170 BFGS: 178 16:59:50 -354.369966 14.1196 BFGS: 179 16:59:50 -354.894411 14.2193 BFGS: 180 16:59:50 -355.418656 14.3162 BFGS: 181 16:59:50 -355.941434 14.4421 BFGS: 182 16:59:50 -356.464495 14.5518 BFGS: 183 16:59:50 -356.987819 14.6660 BFGS: 184 16:59:50 -357.510465 14.9436 BFGS: 185 16:59:50 -358.032891 15.4033 BFGS: 186 16:59:50 -358.556554 15.8882 BFGS: 187 16:59:50 -359.078982 16.4153 BFGS: 188 16:59:50 -359.601825 16.9775 BFGS: 189 16:59:50 -360.124837 17.5747 BFGS: 190 16:59:50 -360.647441 18.2082 BFGS: 191 16:59:50 -361.169657 18.8782 BFGS: 192 16:59:50 -361.691866 19.5840 BFGS: 193 16:59:50 -362.214146 20.3262 BFGS: 194 16:59:50 -362.736701 21.1049 BFGS: 195 16:59:50 -363.259987 21.9244 BFGS: 196 16:59:50 -363.783170 22.7829 BFGS: 197 16:59:50 -364.306969 23.6832 BFGS: 198 16:59:50 -364.831314 24.6288 BFGS: 199 16:59:50 -365.355943 25.6164 BFGS: 200 16:59:50 -365.881251 26.6461 BFGS: 201 16:59:50 -366.406253 27.7176 BFGS: 202 16:59:50 -366.930781 28.8326 BFGS: 203 16:59:50 -367.453487 29.9904 BFGS: 204 16:59:50 -367.973953 31.1973 BFGS: 205 16:59:50 -368.490158 32.4464 BFGS: 206 16:59:50 -369.002096 33.7494 BFGS: 207 16:59:50 -369.506074 35.0978 BFGS: 208 16:59:50 -370.004011 36.5089 BFGS: 209 16:59:51 -370.490519 37.9498 BFGS: 210 16:59:51 -370.971793 39.4697 BFGS: 211 16:59:51 -371.448276 40.9809 BFGS: 212 16:59:51 -371.937529 42.5700 BFGS: 213 16:59:51 -372.440526 44.1133 BFGS: 214 16:59:51 -372.972171 45.7092 BFGS: 215 16:59:51 -373.546754 47.2355 BFGS: 216 16:59:51 -374.173061 48.7399 BFGS: 217 16:59:51 -374.842469 50.1517 BFGS: 218 16:59:51 -375.612316 51.4031 BFGS: 219 16:59:51 -376.518170 52.3841 BFGS: 220 16:59:51 -377.619332 53.2782 BFGS: 221 16:59:51 -378.597876 54.1603 BFGS: 222 16:59:51 -382.776699 53.1992 BFGS: 223 16:59:51 -387.177009 51.2094 BFGS: 224 16:59:51 -390.762103 49.0506 BFGS: 225 16:59:51 -394.226285 46.8066 BFGS: 226 16:59:51 -397.364191 44.5600 BFGS: 227 16:59:51 -400.365886 42.3598 BFGS: 228 16:59:51 -403.195619 40.2247 BFGS: 229 16:59:51 -405.878417 38.1911 BFGS: 230 16:59:51 -408.472288 36.2553 BFGS: 231 16:59:51 -410.964885 34.4309 BFGS: 232 16:59:51 -413.386424 32.7232 BFGS: 233 16:59:51 -415.751819 31.1322 BFGS: 234 16:59:51 -418.082744 29.6525 BFGS: 235 16:59:51 -420.400917 28.2726 BFGS: 236 16:59:51 -422.722501 26.9809 BFGS: 237 16:59:51 -425.062236 25.7650 BFGS: 238 16:59:51 -427.429839 24.6134 BFGS: 239 16:59:51 -429.847056 23.5127 BFGS: 240 16:59:51 -432.320114 22.4530 BFGS: 241 16:59:51 -434.896454 22.1878 BFGS: 242 16:59:51 -437.592865 22.5890 BFGS: 243 16:59:51 -440.231785 22.9341 BFGS: 244 16:59:51 -442.802067 23.2039 BFGS: 245 16:59:51 -445.306472 23.3990 BFGS: 246 16:59:51 -447.752002 23.5310 BFGS: 247 16:59:51 -450.142209 23.6077 BFGS: 248 16:59:51 -452.482282 23.6350 BFGS: 249 16:59:51 -454.778244 23.6180 BFGS: 250 16:59:52 -457.037534 23.5639 BFGS: 251 16:59:52 -459.267147 23.4702 BFGS: 252 16:59:52 -461.476066 23.3611 BFGS: 253 16:59:52 -463.671450 23.1998 BFGS: 254 16:59:52 -465.863772 23.0224 BFGS: 255 16:59:52 -468.059599 22.8089 BFGS: 256 16:59:52 -470.267214 22.5839 BFGS: 257 16:59:52 -472.492710 22.4476 BFGS: 258 16:59:52 -474.740476 22.2191 BFGS: 259 16:59:52 -477.011161 21.8811 BFGS: 260 16:59:52 -479.297355 21.4151 BFGS: 261 16:59:52 -481.584411 21.2380 BFGS: 262 16:59:52 -483.849763 21.2741 BFGS: 263 16:59:52 -485.971811 21.2583 BFGS: 264 16:59:52 -487.968115 21.1889 BFGS: 265 16:59:52 -489.849162 21.0648 BFGS: 266 16:59:52 -491.623979 20.8949 BFGS: 267 16:59:52 -493.296972 20.6729 BFGS: 268 16:59:52 -494.878416 20.3962 BFGS: 269 16:59:52 -496.380957 20.0665 BFGS: 270 16:59:52 -497.822484 19.6860 BFGS: 271 16:59:52 -499.220210 19.2375 BFGS: 272 16:59:52 -500.598167 18.6932 BFGS: 273 16:59:52 -501.978252 18.0478 BFGS: 274 16:59:52 -503.381710 17.2440 BFGS: 275 16:59:52 -504.674978 16.3817 BFGS: 276 16:59:52 -505.795120 15.5378 BFGS: 277 16:59:52 -506.797689 14.7221 BFGS: 278 16:59:52 -507.716736 13.9154 BFGS: 279 16:59:52 -508.576018 13.1302 BFGS: 280 16:59:52 -509.390606 12.3746 BFGS: 281 16:59:52 -510.170009 11.6191 BFGS: 282 16:59:52 -510.920838 11.2023 BFGS: 283 16:59:52 -511.648639 11.7841 BFGS: 284 16:59:52 -512.357739 12.2712 BFGS: 285 16:59:52 -513.045976 12.7050 BFGS: 286 16:59:52 -513.717722 13.0664 BFGS: 287 16:59:53 -514.375331 13.3471 BFGS: 288 16:59:53 -515.019675 13.5622 BFGS: 289 16:59:53 -515.652547 13.6910 BFGS: 290 16:59:53 -516.274732 13.7446 BFGS: 291 16:59:53 -516.888977 13.7019 BFGS: 292 16:59:53 -517.497278 13.5451 BFGS: 293 16:59:53 -518.101944 13.2557 BFGS: 294 16:59:53 -518.702841 12.7650 BFGS: 295 16:59:53 -519.292758 11.9810 BFGS: 296 16:59:53 -519.851756 10.7184 BFGS: 297 16:59:53 -520.329886 9.0477 BFGS: 298 16:59:53 -520.740831 7.3694 BFGS: 299 16:59:53 -521.081736 6.3626 BFGS: 300 16:59:53 -521.378794 5.7378 BFGS: 301 16:59:53 -521.689530 5.1988 BFGS: 302 16:59:53 -521.989864 5.2305 BFGS: 303 16:59:53 -522.671617 5.5345 BFGS: 304 16:59:53 -523.150448 5.5685 BFGS: 305 16:59:53 -523.743496 5.3849 BFGS: 306 16:59:53 -524.081296 5.6963 BFGS: 307 16:59:53 -524.340911 5.9150 BFGS: 308 16:59:53 -524.557381 6.0218 BFGS: 309 16:59:53 -524.733756 5.9637 BFGS: 310 16:59:53 -524.906581 5.8032 BFGS: 311 16:59:53 -525.036212 5.9643 BFGS: 312 16:59:53 -525.199425 6.8811 BFGS: 313 16:59:53 -525.415683 7.8388 BFGS: 314 16:59:53 -525.868722 8.8275 BFGS: 315 16:59:53 -526.307059 8.4584 BFGS: 316 16:59:53 -526.598629 7.2769 BFGS: 317 16:59:53 -526.853430 5.5628 BFGS: 318 16:59:53 -527.088418 7.1190 BFGS: 319 16:59:53 -527.253369 7.4205 BFGS: 320 16:59:53 -527.396504 7.7053 BFGS: 321 16:59:53 -527.483284 8.3118 BFGS: 322 16:59:54 -527.577867 8.8273 BFGS: 323 16:59:54 -527.630415 8.4931 BFGS: 324 16:59:54 -527.761119 7.8143 BFGS: 325 16:59:54 -527.792708 8.1396 BFGS: 326 16:59:54 -527.860299 8.7224 BFGS: 327 16:59:54 -527.913566 8.8650 BFGS: 328 16:59:54 -528.194112 10.0638 BFGS: 329 16:59:54 -528.559599 11.6257 BFGS: 330 16:59:54 -528.982322 12.9538 BFGS: 331 16:59:54 -529.449366 14.1717 BFGS: 332 16:59:54 -529.933635 15.3546 BFGS: 333 16:59:54 -530.421547 16.5282 BFGS: 334 16:59:54 -530.908837 17.7053 BFGS: 335 16:59:54 -531.397026 18.8732 BFGS: 336 16:59:54 -531.879212 20.0194 BFGS: 337 16:59:54 -532.359724 21.1328 BFGS: 338 16:59:54 -532.835730 22.2325 BFGS: 339 16:59:54 -533.306821 23.2848 BFGS: 340 16:59:54 -533.773369 24.3108 BFGS: 341 16:59:54 -534.236410 25.3055 BFGS: 342 16:59:54 -534.695298 26.2704 BFGS: 343 16:59:54 -535.148258 27.1936 BFGS: 344 16:59:54 -535.598124 28.0650 BFGS: 345 16:59:54 -536.043325 28.9088 BFGS: 346 16:59:54 -536.488811 29.7170 BFGS: 347 16:59:54 -536.930508 30.5192 BFGS: 348 16:59:54 -537.376963 31.2433 BFGS: 349 16:59:54 -537.817224 31.9477 BFGS: 350 16:59:54 -538.262060 32.5845 BFGS: 351 16:59:54 -538.702524 33.2018 BFGS: 352 16:59:54 -539.151397 33.7454 BFGS: 353 16:59:54 -539.587009 34.2834 BFGS: 354 16:59:54 -540.006694 34.8369 BFGS: 355 16:59:55 -540.461913 35.2537 BFGS: 356 16:59:55 -540.942503 35.6371 BFGS: 357 16:59:55 -541.373798 36.0273 BFGS: 358 16:59:55 -541.749574 36.5558 BFGS: 359 16:59:55 -542.225350 36.8363 BFGS: 360 16:59:55 -542.684928 37.1287 BFGS: 361 16:59:55 -543.137301 37.3848 BFGS: 362 16:59:55 -543.584844 37.5961 BFGS: 363 16:59:55 -544.028180 37.7687 BFGS: 364 16:59:55 -544.468281 37.9146 BFGS: 365 16:59:55 -544.904509 38.0344 BFGS: 366 16:59:55 -545.336630 38.1212 BFGS: 367 16:59:55 -545.763684 38.1858 BFGS: 368 16:59:55 -546.188283 38.2437 BFGS: 369 16:59:55 -546.607901 38.2209 BFGS: 370 16:59:55 -547.018930 38.2160 BFGS: 371 16:59:55 -547.425324 38.1951 BFGS: 372 16:59:55 -547.826391 38.1463 BFGS: 373 16:59:55 -548.220557 38.0973 BFGS: 374 16:59:55 -548.605590 38.0426 BFGS: 375 16:59:55 -548.984253 37.9538 BFGS: 376 16:59:55 -549.353399 37.8620 BFGS: 377 16:59:55 -549.712590 38.0657 BFGS: 378 16:59:55 -550.062225 38.5833 BFGS: 379 16:59:55 -550.400995 39.0811 BFGS: 380 16:59:55 -550.730058 39.5609 BFGS: 381 16:59:55 -551.042544 39.9898 BFGS: 382 16:59:55 -551.343752 40.4071 BFGS: 383 16:59:55 -551.613919 40.6929 BFGS: 384 16:59:55 -551.856428 40.8996 BFGS: 385 16:59:55 -552.070267 40.8988 BFGS: 386 16:59:55 -552.264198 40.7936 BFGS: 387 16:59:55 -552.437298 40.4435 BFGS: 388 16:59:55 -552.597096 39.9311 BFGS: 389 16:59:56 -552.744425 39.2227 BFGS: 390 16:59:56 -552.882840 38.3659 BFGS: 391 16:59:56 -553.012405 37.4109 BFGS: 392 16:59:56 -553.134424 36.3842 BFGS: 393 16:59:56 -553.251170 35.3168 BFGS: 394 16:59:56 -553.364133 34.2249 BFGS: 395 16:59:56 -553.474968 33.1210 BFGS: 396 16:59:56 -553.585260 32.0126 BFGS: 397 16:59:56 -553.696621 30.9051 BFGS: 398 16:59:56 -553.810649 29.8027 BFGS: 399 16:59:56 -553.929104 28.9094 BFGS: 400 16:59:56 -554.053388 28.6074 BFGS: 401 16:59:56 -554.187119 28.4338 BFGS: 402 16:59:56 -554.333249 28.4387 BFGS: 403 16:59:56 -554.496439 28.6998 BFGS: 404 16:59:56 -554.672892 29.4074 BFGS: 405 16:59:56 -554.816530 30.0152 BFGS: 406 16:59:56 -555.119737 31.0088 BFGS: 407 16:59:56 -555.545804 31.4193 BFGS: 408 16:59:56 -556.390909 31.1848 BFGS: 409 16:59:56 -557.335665 30.5156 BFGS: 410 16:59:56 -558.353642 29.7522 BFGS: 411 16:59:56 -559.439175 28.9615 BFGS: 412 16:59:56 -560.652725 28.1337 BFGS: 413 16:59:56 -561.961005 27.4718 BFGS: 414 16:59:56 -563.396612 26.8778 BFGS: 415 16:59:56 -564.961287 26.2285 BFGS: 416 16:59:56 -566.637638 25.5414 BFGS: 417 16:59:56 -568.406300 24.8246 BFGS: 418 16:59:56 -570.281925 24.0959 BFGS: 419 16:59:56 -572.210489 23.3541 BFGS: 420 16:59:56 -574.215061 22.6111 BFGS: 421 16:59:56 -576.227801 21.8728 BFGS: 422 16:59:56 -578.269227 21.1343 BFGS: 423 16:59:57 -580.300289 20.4061 BFGS: 424 16:59:57 -582.307599 20.5253 BFGS: 425 16:59:57 -584.297143 20.8124 BFGS: 426 16:59:57 -586.204542 21.0007 BFGS: 427 16:59:57 -588.095940 21.0887 BFGS: 428 16:59:57 -589.886032 21.0772 BFGS: 429 16:59:57 -591.615785 20.9562 BFGS: 430 16:59:57 -593.269171 20.7354 BFGS: 431 16:59:57 -594.853129 20.4263 BFGS: 432 16:59:57 -596.351197 20.0321 BFGS: 433 16:59:57 -597.758647 19.5659 BFGS: 434 16:59:57 -599.088106 19.0509 BFGS: 435 16:59:57 -600.315125 18.5210 BFGS: 436 16:59:57 -601.479900 17.9880 BFGS: 437 16:59:57 -602.528568 17.4925 BFGS: 438 16:59:57 -603.574301 17.0011 BFGS: 439 16:59:57 -604.508228 16.6089 BFGS: 440 16:59:57 -605.549792 16.1615 BFGS: 441 16:59:57 -606.403518 15.8781 BFGS: 442 16:59:57 -607.476740 15.7530 BFGS: 443 16:59:57 -608.360593 16.2185 BFGS: 444 16:59:57 -609.434084 16.9016 BFGS: 445 16:59:57 -610.460755 17.4863 BFGS: 446 16:59:57 -611.646085 18.2232 BFGS: 447 16:59:57 -612.863395 18.9444 BFGS: 448 16:59:57 -614.337773 19.9272 BFGS: 449 16:59:57 -616.019389 21.1383 BFGS: 450 16:59:57 -618.089371 23.2927 BFGS: 451 16:59:57 -619.516193 25.1573 BFGS: 452 16:59:57 -620.386931 26.0879 BFGS: 453 16:59:57 -621.479762 26.2661 BFGS: 454 16:59:57 -621.998467 26.3215 BFGS: 455 16:59:57 -622.930980 25.6764 BFGS: 456 16:59:58 -623.699888 25.6226 BFGS: 457 16:59:58 -624.495050 26.1584 BFGS: 458 16:59:58 -625.110783 27.4397 BFGS: 459 16:59:58 -625.470827 29.1373 BFGS: 460 16:59:58 -625.686991 30.1525 BFGS: 461 16:59:58 -625.831193 30.7453 BFGS: 462 16:59:58 -625.875081 30.6114 BFGS: 463 16:59:58 -625.905866 30.2948 BFGS: 464 16:59:58 -625.919621 30.0879 BFGS: 465 16:59:58 -625.964220 29.4929 BFGS: 466 16:59:58 -626.031445 28.8255 BFGS: 467 16:59:58 -626.212534 27.6102 BFGS: 468 16:59:58 -626.631992 25.8876 BFGS: 469 16:59:58 -627.739299 23.1086 BFGS: 470 16:59:58 -629.336096 20.8855 BFGS: 471 16:59:58 -630.637002 19.8041 BFGS: 472 16:59:58 -631.872263 19.1103 BFGS: 473 16:59:58 -633.093014 18.5983 BFGS: 474 16:59:58 -634.310376 18.6464 BFGS: 475 16:59:58 -635.521746 18.7410 BFGS: 476 16:59:58 -636.744958 18.7981 BFGS: 477 16:59:58 -637.952445 18.8481 BFGS: 478 16:59:58 -639.194191 18.8505 BFGS: 479 16:59:58 -640.438869 18.8425 BFGS: 480 16:59:58 -641.693422 18.8092 BFGS: 481 16:59:58 -642.941545 18.7533 BFGS: 482 16:59:58 -644.200631 18.6856 BFGS: 483 16:59:58 -645.476059 18.5934 BFGS: 484 16:59:58 -646.768818 18.4726 BFGS: 485 16:59:58 -648.074197 18.3295 BFGS: 486 16:59:58 -649.391208 18.1624 BFGS: 487 16:59:58 -650.719411 17.9702 BFGS: 488 16:59:59 -652.058343 17.7516 BFGS: 489 16:59:59 -653.397406 17.5136 BFGS: 490 16:59:59 -654.758342 17.2375 BFGS: 491 16:59:59 -656.117562 16.9390 BFGS: 492 16:59:59 -657.500409 16.5919 BFGS: 493 16:59:59 -658.878595 16.2205 BFGS: 494 16:59:59 -660.280997 15.7961 BFGS: 495 16:59:59 -661.681040 15.3587 BFGS: 496 16:59:59 -663.097773 14.8997 BFGS: 497 16:59:59 -664.510917 14.3892 BFGS: 498 16:59:59 -665.933889 13.8242 BFGS: 499 16:59:59 -667.350405 13.2004 BFGS: 500 16:59:59 -668.767418 12.5063 BFGS: 501 16:59:59 -670.163290 11.7382 BFGS: 502 16:59:59 -671.529863 10.8616 BFGS: 503 16:59:59 -672.874325 9.8802 BFGS: 504 16:59:59 -674.141464 8.7625 BFGS: 505 16:59:59 -675.332729 7.4988 BFGS: 506 16:59:59 -676.346000 6.4160 BFGS: 507 16:59:59 -677.082117 5.8668 BFGS: 508 16:59:59 -677.471687 5.9508 BFGS: 509 16:59:59 -677.564654 6.1063 BFGS: 510 16:59:59 -677.578555 6.1785 BFGS: 511 16:59:59 -677.601221 5.9664 BFGS: 512 16:59:59 -677.624794 5.6593 BFGS: 513 16:59:59 -677.629750 5.6415 BFGS: 514 16:59:59 -677.632753 5.6911 BFGS: 515 16:59:59 -677.633652 5.7183 BFGS: 516 16:59:59 -677.634290 5.7562 BFGS: 517 16:59:59 -677.634357 5.7523 BFGS: 518 16:59:59 -677.634457 5.7412 BFGS: 519 16:59:59 -677.634549 5.7325 BFGS: 520 17:00:00 -677.634912 5.7120 BFGS: 521 17:00:00 -677.635736 5.6825 BFGS: 522 17:00:00 -677.638016 5.6346 BFGS: 523 17:00:00 -677.643856 5.5613 BFGS: 524 17:00:00 -677.659256 5.4537 BFGS: 525 17:00:00 -677.699372 5.3080 BFGS: 526 17:00:00 -677.804283 5.1564 BFGS: 527 17:00:00 -678.079775 5.1317 BFGS: 528 17:00:00 -678.661862 5.3649 BFGS: 529 17:00:00 -679.206326 5.5274 BFGS: 530 17:00:00 -679.764186 5.6013 BFGS: 531 17:00:00 -680.340285 5.5648 BFGS: 532 17:00:00 -680.918328 5.4076 BFGS: 533 17:00:00 -681.501412 5.0281 BFGS: 534 17:00:00 -682.073258 4.4443 BFGS: 535 17:00:00 -682.673424 3.8139 BFGS: 536 17:00:00 -683.366925 2.7959 BFGS: 537 17:00:00 -683.715004 1.8266 BFGS: 538 17:00:00 -683.859777 1.4480 BFGS: 539 17:00:00 -683.870341 1.2523 BFGS: 540 17:00:00 -683.871756 1.2180 BFGS: 541 17:00:00 -683.871937 1.2092 BFGS: 542 17:00:00 -683.872052 1.2049 BFGS: 543 17:00:00 -683.872093 1.2043 BFGS: 544 17:00:00 -683.872125 1.2032 BFGS: 545 17:00:00 -683.872138 1.2028 BFGS: 546 17:00:00 -683.872246 1.1997 BFGS: 547 17:00:00 -683.872457 1.1943 BFGS: 548 17:00:00 -683.873075 1.1794 BFGS: 549 17:00:00 -683.874587 1.1449 BFGS: 550 17:00:00 -683.878371 1.0612 BFGS: 551 17:00:00 -683.886791 0.8759 BFGS: 552 17:00:01 -683.901954 0.6118 BFGS: 553 17:00:01 -683.919450 0.4534 BFGS: 554 17:00:01 -683.929215 0.1784 BFGS: 555 17:00:01 -683.931121 0.0426 BFGS: 556 17:00:01 -683.931232 0.0070 BFGS: 557 17:00:01 -683.931234 0.0004 BFGS: 558 17:00:01 -683.931234 0.0000 BFGS: 559 17:00:01 -683.931234 0.0000 BFGS: 560 17:00:01 -683.931234 0.0000 BFGS: 561 17:00:01 -683.931234 0.0000 BFGS: 562 17:00:01 -683.931234 0.0000 BFGS: 563 17:00:01 -683.931234 0.0000 BFGS: 564 17:00:01 -683.931234 0.0000 Minimization converged after 564 steps. Maximum force component: 4.067669154902021e-09 eV/Angstrom Maximum stress component: 2.9255442729121084e-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'] basis = [[9.09038934e-32 3.17703209e-33 3.63518505e-01] [5.00000000e-01 5.00000000e-01 1.36481495e-01] [0.00000000e+00 1.23225321e-31 6.36481495e-01] [5.00000000e-01 5.00000000e-01 8.63518505e-01] [8.83205687e-02 3.49533907e-01 1.90554974e-35] [9.11679431e-01 6.50466093e-01 0.00000000e+00] [4.11679431e-01 8.49533907e-01 5.00000000e-01] [5.88320569e-01 1.50466093e-01 5.00000000e-01] [2.48223915e-01 7.77649886e-02 1.29068816e-01] [7.51776085e-01 9.22235011e-01 1.29068816e-01] [2.51776085e-01 5.77764989e-01 3.70931184e-01] [7.48223915e-01 4.22235011e-01 3.70931184e-01] [7.51776085e-01 9.22235011e-01 8.70931184e-01] [2.48223915e-01 7.77649886e-02 8.70931184e-01] [7.48223915e-01 4.22235011e-01 6.29068816e-01] [2.51776085e-01 5.77764989e-01 6.29068816e-01] [7.39284275e-01 2.18030946e-01 1.78752228e-01] [2.60715725e-01 7.81969054e-01 1.78752228e-01] [7.60715725e-01 7.18030946e-01 3.21247772e-01] [2.39284275e-01 2.81969054e-01 3.21247772e-01] [2.60715725e-01 7.81969054e-01 8.21247772e-01] [7.39284275e-01 2.18030946e-01 8.21247772e-01] [2.39284275e-01 2.81969054e-01 6.78752228e-01] [7.60715725e-01 7.18030946e-01 6.78752228e-01]] cellpar = Cell([[3.4790436180468025, -2.400885595741146e-34, 0.0], [-9.829230570705957e-35, 6.651852104018175, 0.0], [0.0, 0.0, 7.474705566752189]]) forces = [[ 0.00000000e+00 0.00000000e+00 3.48898387e-09] [ 0.00000000e+00 0.00000000e+00 -3.48898387e-09] [ 0.00000000e+00 0.00000000e+00 -3.48898387e-09] [ 0.00000000e+00 0.00000000e+00 3.48898387e-09] [ 4.06766915e-09 1.07789772e-09 0.00000000e+00] [-4.06766915e-09 -1.07789772e-09 0.00000000e+00] [-4.06766915e-09 1.07789772e-09 0.00000000e+00] [ 4.06766915e-09 -1.07789772e-09 0.00000000e+00] [-2.32540386e-09 1.64283098e-09 -3.57909031e-09] [ 2.32540386e-09 -1.64283098e-09 -3.57909031e-09] [ 2.32540386e-09 1.64283098e-09 3.57909031e-09] [-2.32540386e-09 -1.64283098e-09 3.57909031e-09] [ 2.32540386e-09 -1.64283098e-09 3.57909031e-09] [-2.32540386e-09 1.64283098e-09 3.57909031e-09] [-2.32540386e-09 -1.64283098e-09 -3.57909031e-09] [ 2.32540386e-09 1.64283098e-09 -3.57909031e-09] [ 3.12397486e-11 1.71415301e-09 1.59325929e-09] [-3.12397486e-11 -1.71415301e-09 1.59325929e-09] [-3.12397486e-11 1.71415301e-09 -1.59325929e-09] [ 3.12397486e-11 -1.71415301e-09 -1.59325929e-09] [-3.12397486e-11 -1.71415301e-09 -1.59325929e-09] [ 3.12397486e-11 1.71415301e-09 -1.59325929e-09] [ 3.12397486e-11 -1.71415301e-09 1.59325929e-09] [-3.12397486e-11 1.71415301e-09 1.59325929e-09]] stress = [-1.31459683e-10 -2.92554427e-10 1.42883417e-10 0.00000000e+00 0.00000000e+00 1.38608075e-44] energy per atom = -28.497134752937853 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0