element(s): ['S'] AFLOW prototype label: A_mP32_13_8g 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2337', '1.4994639', '1.1816823', '123.4081', '0.36619056', '0.64647507', '0.68317962', '0.2153105', '0.42233185', '0.65984691', '0.26895413', '0.55285387', '0.76765152', '0.41741364', '0.32794245', '0.7858565', '0.91866752', '0.19884769', '0.13704699', '0.76883782', '0.97439651', '0.016797223', '0.71513706', '0.10524651', '0.073802525', '0.86626533', '0.88087746', '0.19220932'] 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'] representative atom coordinates = [[0.99983132 0.64647507 0.68301094] [0.89561668 0.42233185 0.55546359] [0.73365109 0.55285387 0.50130261] [0.84570064 0.32794245 0.63155714] [0.64457354 0.19884769 0.78162053] [0.73524337 0.97439651 0.7520406 ] [0.56753201 0.10524651 0.64133454] [0.48184669 0.88087746 0.67405601]] spacegroup = 13 cell = [[9.6628, 0, 0], [0, 13.8456, 0], [-12.745484300082, 0, 8.7039013761855]] ========================================= Step Time Energy fmax BFGS: 0 09:39:00 -172.983517 3.587610 BFGS: 1 09:39:01 -174.314183 3.687606 BFGS: 2 09:39:01 -175.326311 2.937635 BFGS: 3 09:39:01 -176.245264 2.514139 BFGS: 4 09:39:01 -177.147971 2.264961 BFGS: 5 09:39:01 -178.072277 2.059987 BFGS: 6 09:39:01 -179.114829 2.452166 BFGS: 7 09:39:01 -180.339171 2.570159 BFGS: 8 09:39:01 -181.791081 4.447992 BFGS: 9 09:39:01 -183.317799 5.394518 BFGS: 10 09:39:01 -185.242669 4.924588 BFGS: 11 09:39:02 -187.427976 4.947219 BFGS: 12 09:39:02 -189.949649 3.872816 BFGS: 13 09:39:02 -192.466827 4.604561 BFGS: 14 09:39:02 -194.998758 5.846841 BFGS: 15 09:39:03 -197.633303 6.733365 BFGS: 16 09:39:03 -200.444475 8.231329 BFGS: 17 09:39:03 -202.596255 14.100368 BFGS: 18 09:39:04 -206.079421 14.496054 BFGS: 19 09:39:04 -210.274771 14.227572 BFGS: 20 09:39:04 -215.328546 13.878364 BFGS: 21 09:39:05 -221.481357 13.506541 BFGS: 22 09:39:05 -228.337780 13.323870 BFGS: 23 09:39:05 -235.838872 13.181214 BFGS: 24 09:39:05 -244.056325 13.184959 BFGS: 25 09:39:06 -253.025644 13.079174 BFGS: 26 09:39:06 -262.884736 12.860318 BFGS: 27 09:39:07 -273.354577 12.219189 BFGS: 28 09:39:07 -283.814516 11.938234 BFGS: 29 09:39:07 -291.378809 12.442210 BFGS: 30 09:39:08 -297.848937 13.022562 BFGS: 31 09:39:08 -303.393099 13.655716 BFGS: 32 09:39:08 -307.775952 14.228435 BFGS: 33 09:39:08 -311.498631 14.406285 BFGS: 34 09:39:08 -314.995420 14.454336 BFGS: 35 09:39:09 -318.338770 13.852245 BFGS: 36 09:39:09 -321.619644 12.905564 BFGS: 37 09:39:09 -324.793695 11.210588 BFGS: 38 09:39:09 -327.189019 9.676074 BFGS: 39 09:39:09 -329.214202 8.437646 BFGS: 40 09:39:10 -331.127150 7.387218 BFGS: 41 09:39:10 -333.015701 7.238202 BFGS: 42 09:39:10 -334.838394 7.375477 BFGS: 43 09:39:10 -336.565192 7.551385 BFGS: 44 09:39:10 -338.210844 7.552654 BFGS: 45 09:39:11 -339.835108 7.493269 BFGS: 46 09:39:11 -341.460957 7.758819 BFGS: 47 09:39:11 -343.090990 8.382521 BFGS: 48 09:39:11 -344.725062 9.728388 BFGS: 49 09:39:11 -346.357011 11.304836 BFGS: 50 09:39:12 -347.985882 12.994593 BFGS: 51 09:39:12 -349.603555 14.842148 BFGS: 52 09:39:12 -351.217333 16.787569 BFGS: 53 09:39:12 -352.826077 18.833903 BFGS: 54 09:39:13 -354.434501 21.007885 BFGS: 55 09:39:13 -356.048363 23.213227 BFGS: 56 09:39:13 -357.660042 25.454794 BFGS: 57 09:39:13 -359.268073 27.668626 BFGS: 58 09:39:13 -360.868915 29.871713 BFGS: 59 09:39:14 -362.463190 31.980904 BFGS: 60 09:39:14 -364.044445 34.017888 BFGS: 61 09:39:14 -365.614055 35.890551 BFGS: 62 09:39:14 -367.166132 37.636047 BFGS: 63 09:39:15 -368.702026 39.155821 BFGS: 64 09:39:15 -370.215147 40.497189 BFGS: 65 09:39:15 -371.704828 41.531742 BFGS: 66 09:39:15 -373.158447 42.361166 BFGS: 67 09:39:15 -374.574470 42.809074 BFGS: 68 09:39:15 -375.929710 43.076116 BFGS: 69 09:39:16 -377.227416 42.846991 BFGS: 70 09:39:16 -378.434489 42.648543 BFGS: 71 09:39:16 -379.576813 41.740541 BFGS: 72 09:39:16 -380.608438 41.344408 BFGS: 73 09:39:17 -381.594849 39.966705 BFGS: 74 09:39:17 -382.484104 39.382263 BFGS: 75 09:39:17 -383.339097 38.173022 BFGS: 76 09:39:17 -384.138755 37.346686 BFGS: 77 09:39:18 -384.912896 36.374740 BFGS: 78 09:39:18 -385.660767 35.547121 BFGS: 79 09:39:18 -386.394377 34.718893 BFGS: 80 09:39:18 -387.116420 33.952377 BFGS: 81 09:39:18 -387.831853 33.222740 BFGS: 82 09:39:18 -388.543179 32.506460 BFGS: 83 09:39:18 -389.251796 31.818304 BFGS: 84 09:39:18 -389.958956 31.135760 BFGS: 85 09:39:18 -390.665678 30.455274 BFGS: 86 09:39:19 -391.372406 29.771186 BFGS: 87 09:39:19 -392.078792 29.082181 BFGS: 88 09:39:19 -392.784247 28.388377 BFGS: 89 09:39:19 -393.488654 27.681951 BFGS: 90 09:39:19 -394.203528 26.962745 BFGS: 91 09:39:19 -394.897932 26.212781 BFGS: 92 09:39:20 -395.570317 25.411642 BFGS: 93 09:39:20 -396.227353 24.587332 BFGS: 94 09:39:20 -396.876261 23.753120 BFGS: 95 09:39:20 -397.522043 22.931284 BFGS: 96 09:39:20 -398.165378 22.107285 BFGS: 97 09:39:20 -398.808042 21.305837 BFGS: 98 09:39:20 -399.451982 20.512477 BFGS: 99 09:39:20 -400.099289 19.745420 BFGS: 100 09:39:20 -400.751329 18.992166 BFGS: 101 09:39:20 -401.409771 18.269396 BFGS: 102 09:39:20 -402.076521 17.555920 BFGS: 103 09:39:20 -402.752944 16.878590 BFGS: 104 09:39:21 -403.440047 16.204941 BFGS: 105 09:39:21 -404.138951 15.572396 BFGS: 106 09:39:21 -404.852917 14.932108 BFGS: 107 09:39:21 -405.576662 14.347426 BFGS: 108 09:39:21 -406.314915 13.861533 BFGS: 109 09:39:21 -407.066905 13.774666 BFGS: 110 09:39:21 -407.834055 13.701368 BFGS: 111 09:39:21 -408.615144 13.614059 BFGS: 112 09:39:21 -409.413117 13.552432 BFGS: 113 09:39:22 -410.226680 13.451526 BFGS: 114 09:39:22 -411.067470 13.459481 BFGS: 115 09:39:22 -411.913140 13.423429 BFGS: 116 09:39:22 -412.779424 13.333474 BFGS: 117 09:39:22 -413.647849 13.276741 BFGS: 118 09:39:23 -414.535030 13.218330 BFGS: 119 09:39:23 -415.438959 13.161114 BFGS: 120 09:39:23 -416.362014 13.108107 BFGS: 121 09:39:23 -417.304013 13.056220 BFGS: 122 09:39:23 -418.265478 13.006727 BFGS: 123 09:39:23 -419.246030 12.958868 BFGS: 124 09:39:24 -420.246491 12.912893 BFGS: 125 09:39:24 -421.267577 12.867835 BFGS: 126 09:39:24 -422.310250 12.820436 BFGS: 127 09:39:24 -423.374825 12.776479 BFGS: 128 09:39:24 -424.461733 12.733445 BFGS: 129 09:39:24 -425.572081 12.748751 BFGS: 130 09:39:25 -426.706431 12.809682 BFGS: 131 09:39:25 -427.866239 12.864536 BFGS: 132 09:39:25 -429.052200 12.917296 BFGS: 133 09:39:25 -430.265734 12.965478 BFGS: 134 09:39:26 -431.508374 13.009315 BFGS: 135 09:39:26 -432.781547 13.047124 BFGS: 136 09:39:26 -434.087018 13.075839 BFGS: 137 09:39:26 -435.426120 13.098608 BFGS: 138 09:39:27 -436.798469 13.110850 BFGS: 139 09:39:27 -438.197436 13.104779 BFGS: 140 09:39:27 -439.592014 13.088738 BFGS: 141 09:39:27 -440.813724 13.115731 BFGS: 142 09:39:27 -442.284231 13.045142 BFGS: 143 09:39:28 -443.805352 12.971879 BFGS: 144 09:39:28 -445.183051 12.868691 BFGS: 145 09:39:28 -446.551923 12.768597 BFGS: 146 09:39:28 -447.897142 12.636929 BFGS: 147 09:39:29 -449.202982 12.501225 BFGS: 148 09:39:29 -450.459405 12.326594 BFGS: 149 09:39:29 -451.659648 12.147821 BFGS: 150 09:39:29 -452.802302 11.935873 BFGS: 151 09:39:30 -453.889473 11.715111 BFGS: 152 09:39:30 -454.927390 11.472453 BFGS: 153 09:39:30 -455.921968 11.224255 BFGS: 154 09:39:30 -456.879869 10.960435 BFGS: 155 09:39:31 -457.805988 10.686575 BFGS: 156 09:39:31 -458.705544 10.415543 BFGS: 157 09:39:31 -459.583127 10.308837 BFGS: 158 09:39:31 -460.442214 10.188539 BFGS: 159 09:39:32 -461.285343 10.058451 BFGS: 160 09:39:32 -462.113247 9.913203 BFGS: 161 09:39:32 -462.927411 9.757516 BFGS: 162 09:39:33 -463.728297 9.586500 BFGS: 163 09:39:33 -464.515367 9.407705 BFGS: 164 09:39:33 -465.287468 9.313645 BFGS: 165 09:39:34 -466.044228 9.442673 BFGS: 166 09:39:34 -466.784643 9.725666 BFGS: 167 09:39:34 -467.507555 9.995619 BFGS: 168 09:39:35 -468.211796 10.264553 BFGS: 169 09:39:35 -468.898032 10.513474 BFGS: 170 09:39:35 -469.564995 10.768515 BFGS: 171 09:39:35 -470.215028 10.992679 BFGS: 172 09:39:36 -470.849397 11.225121 BFGS: 173 09:39:36 -471.471806 11.417616 BFGS: 174 09:39:36 -472.084363 11.636064 BFGS: 175 09:39:36 -472.678911 11.785206 BFGS: 176 09:39:37 -473.261561 11.980491 BFGS: 177 09:39:37 -473.839301 12.090267 BFGS: 178 09:39:37 -474.414664 12.270292 BFGS: 179 09:39:37 -474.991278 12.351778 BFGS: 180 09:39:38 -475.570371 12.511359 BFGS: 181 09:39:38 -476.153476 12.591475 BFGS: 182 09:39:38 -476.740498 12.714964 BFGS: 183 09:39:39 -477.331661 12.785716 BFGS: 184 09:39:39 -477.926053 12.868894 BFGS: 185 09:39:39 -478.523036 12.911977 BFGS: 186 09:39:39 -479.121438 12.941636 BFGS: 187 09:39:40 -479.718279 12.929348 BFGS: 188 09:39:40 -480.312113 12.884555 BFGS: 189 09:39:40 -480.899888 12.789009 BFGS: 190 09:39:40 -481.478796 12.643449 BFGS: 191 09:39:40 -482.046951 12.442359 BFGS: 192 09:39:41 -482.604765 12.195782 BFGS: 193 09:39:41 -483.151115 11.909096 BFGS: 194 09:39:41 -483.690002 11.598436 BFGS: 195 09:39:41 -484.226112 11.281610 BFGS: 196 09:39:41 -484.763949 10.967696 BFGS: 197 09:39:41 -485.306929 10.672309 BFGS: 198 09:39:41 -485.857011 10.393587 BFGS: 199 09:39:42 -486.415389 10.144376 BFGS: 200 09:39:42 -486.980589 9.960041 BFGS: 201 09:39:42 -487.552711 10.050160 BFGS: 202 09:39:42 -488.130649 10.144143 BFGS: 203 09:39:43 -488.713558 10.192526 BFGS: 204 09:39:43 -489.299995 10.246624 BFGS: 205 09:39:44 -489.889754 10.261522 BFGS: 206 09:39:44 -490.480717 10.277033 BFGS: 207 09:39:44 -491.072848 10.261117 BFGS: 208 09:39:44 -491.665071 10.241339 BFGS: 209 09:39:45 -492.257362 10.200677 BFGS: 210 09:39:45 -492.849742 10.150675 BFGS: 211 09:39:45 -493.443697 10.083838 BFGS: 212 09:39:45 -494.037375 9.999960 BFGS: 213 09:39:46 -494.631034 9.898532 BFGS: 214 09:39:46 -495.228240 10.046462 BFGS: 215 09:39:46 -495.834669 10.159209 BFGS: 216 09:39:47 -496.457291 10.327827 BFGS: 217 09:39:47 -497.102441 10.418354 BFGS: 218 09:39:47 -497.777295 10.582269 BFGS: 219 09:39:48 -498.486198 10.635855 BFGS: 220 09:39:48 -499.230934 10.786717 BFGS: 221 09:39:48 -500.012387 10.792722 BFGS: 222 09:39:49 -500.829035 10.924978 BFGS: 223 09:39:49 -501.678550 10.861783 BFGS: 224 09:39:49 -502.557495 10.975437 BFGS: 225 09:39:50 -503.460591 10.809900 BFGS: 226 09:39:50 -504.382244 10.937165 BFGS: 227 09:39:50 -505.312358 10.522468 BFGS: 228 09:39:51 -506.226378 11.574074 BFGS: 229 09:39:51 -507.151041 11.992633 BFGS: 230 09:39:52 -508.108919 13.227104 BFGS: 231 09:39:52 -509.060512 12.238744 BFGS: 232 09:39:52 -509.993549 11.492424 BFGS: 233 09:39:53 -510.920346 10.756811 BFGS: 234 09:39:53 -511.838647 10.005016 BFGS: 235 09:39:53 -512.749327 9.630270 BFGS: 236 09:39:53 -513.651617 9.588151 BFGS: 237 09:39:53 -514.546018 9.536117 BFGS: 238 09:39:53 -515.432764 9.472483 BFGS: 239 09:39:54 -516.312243 9.401948 BFGS: 240 09:39:54 -517.184716 9.321549 BFGS: 241 09:39:54 -518.049436 9.236966 BFGS: 242 09:39:54 -518.905058 9.129825 BFGS: 243 09:39:54 -519.751806 9.008732 BFGS: 244 09:39:54 -520.588304 8.872922 BFGS: 245 09:39:54 -521.413394 8.721953 BFGS: 246 09:39:54 -522.225305 8.549341 BFGS: 247 09:39:55 -523.023938 8.363223 BFGS: 248 09:39:55 -523.808701 8.160833 BFGS: 249 09:39:55 -524.580319 8.443831 BFGS: 250 09:39:55 -525.341937 8.715788 BFGS: 251 09:39:56 -526.096666 8.968563 BFGS: 252 09:39:56 -526.846331 9.205156 BFGS: 253 09:39:56 -527.557705 9.414793 BFGS: 254 09:39:56 -528.240019 9.587295 BFGS: 255 09:39:57 -528.901028 9.736908 BFGS: 256 09:39:57 -529.546479 9.858665 BFGS: 257 09:39:57 -530.180946 9.961141 BFGS: 258 09:39:58 -530.807714 10.043777 BFGS: 259 09:39:58 -531.429234 10.112918 BFGS: 260 09:39:59 -532.046948 10.167291 BFGS: 261 09:39:59 -532.661876 10.213110 BFGS: 262 09:39:59 -533.274954 10.256974 BFGS: 263 09:39:59 -533.886799 10.291493 BFGS: 264 09:40:00 -534.497593 10.322522 BFGS: 265 09:40:00 -535.107753 10.356762 BFGS: 266 09:40:01 -535.717892 10.386010 BFGS: 267 09:40:01 -536.328669 10.497165 BFGS: 268 09:40:01 -536.939058 10.619383 BFGS: 269 09:40:02 -537.550128 10.738276 BFGS: 270 09:40:02 -538.163322 10.851954 BFGS: 271 09:40:02 -538.781179 10.960035 BFGS: 272 09:40:03 -539.404981 11.061005 BFGS: 273 09:40:03 -540.036800 11.151668 BFGS: 274 09:40:03 -540.678992 11.237573 BFGS: 275 09:40:04 -541.332843 11.318137 BFGS: 276 09:40:04 -541.999903 11.387917 BFGS: 277 09:40:04 -542.682047 11.450129 BFGS: 278 09:40:05 -543.380608 11.506359 BFGS: 279 09:40:05 -544.096492 11.552721 BFGS: 280 09:40:05 -544.830930 11.591323 BFGS: 281 09:40:05 -545.584691 11.621492 BFGS: 282 09:40:06 -546.358375 11.644674 BFGS: 283 09:40:06 -547.152337 11.661405 BFGS: 284 09:40:07 -547.968630 11.670637 BFGS: 285 09:40:07 -548.806772 11.670963 BFGS: 286 09:40:07 -549.666697 11.666518 BFGS: 287 09:40:08 -550.548955 11.655533 BFGS: 288 09:40:08 -551.454173 11.648347 BFGS: 289 09:40:08 -552.383009 11.674002 BFGS: 290 09:40:09 -553.334442 11.697011 BFGS: 291 09:40:09 -554.308524 11.711680 BFGS: 292 09:40:10 -555.305495 11.723472 BFGS: 293 09:40:10 -556.325036 11.730230 BFGS: 294 09:40:10 -557.367997 11.731576 BFGS: 295 09:40:11 -558.433986 11.731766 BFGS: 296 09:40:11 -559.522461 11.728777 BFGS: 297 09:40:11 -560.634557 11.724496 BFGS: 298 09:40:11 -561.769771 11.717156 BFGS: 299 09:40:12 -562.928347 11.708597 BFGS: 300 09:40:12 -564.110554 11.698055 BFGS: 301 09:40:12 -565.317666 11.686865 BFGS: 302 09:40:13 -566.548455 11.676306 BFGS: 303 09:40:13 -567.805479 11.662859 BFGS: 304 09:40:13 -569.089809 11.654104 BFGS: 305 09:40:14 -570.401068 11.641647 BFGS: 306 09:40:14 -571.738611 11.629405 BFGS: 307 09:40:14 -573.104784 11.616321 BFGS: 308 09:40:14 -574.501397 11.604162 BFGS: 309 09:40:15 -575.928269 11.590680 BFGS: 310 09:40:15 -577.387528 11.579609 BFGS: 311 09:40:15 -578.879517 11.748966 BFGS: 312 09:40:16 -580.407227 11.993316 BFGS: 313 09:40:16 -581.970933 12.240086 BFGS: 314 09:40:17 -583.572867 12.492687 BFGS: 315 09:40:17 -585.215185 12.750042 BFGS: 316 09:40:17 -586.899801 13.008706 BFGS: 317 09:40:17 -588.628637 13.271781 BFGS: 318 09:40:17 -590.404829 13.533247 BFGS: 319 09:40:18 -592.229519 13.796850 BFGS: 320 09:40:18 -594.105680 14.066682 BFGS: 321 09:40:18 -596.035934 14.340598 BFGS: 322 09:40:18 -598.022965 14.609224 BFGS: 323 09:40:18 -600.068172 14.880250 BFGS: 324 09:40:19 -602.174525 15.160278 BFGS: 325 09:40:19 -604.343670 15.440918 BFGS: 326 09:40:19 -606.579976 15.722595 BFGS: 327 09:40:20 -608.886624 16.012235 BFGS: 328 09:40:20 -611.244397 16.297091 BFGS: 329 09:40:21 -613.644909 16.576868 BFGS: 330 09:40:21 -616.088127 16.856374 BFGS: 331 09:40:21 -618.572597 17.133689 BFGS: 332 09:40:22 -621.097378 17.410483 BFGS: 333 09:40:22 -623.660717 17.674049 BFGS: 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-697.564144 21.317376 BFGS: 359 09:40:26 -700.592324 21.236301 BFGS: 360 09:40:26 -703.584594 21.159488 BFGS: 361 09:40:26 -706.537676 21.208165 BFGS: 362 09:40:27 -709.446634 21.233848 BFGS: 363 09:40:27 -712.295957 21.243390 BFGS: 364 09:40:28 -715.096686 21.231522 BFGS: 365 09:40:28 -717.866310 21.209040 BFGS: 366 09:40:28 -720.618111 21.179433 BFGS: 367 09:40:29 -723.362122 21.152640 BFGS: 368 09:40:29 -726.110993 21.104404 BFGS: 369 09:40:29 -728.873774 21.058348 BFGS: 370 09:40:29 -731.659583 21.007400 BFGS: 371 09:40:29 -734.471477 20.946485 BFGS: 372 09:40:29 -737.322333 20.881349 BFGS: 373 09:40:30 -740.210744 20.809742 BFGS: 374 09:40:30 -743.140821 20.730059 BFGS: 375 09:40:30 -746.118375 20.649044 BFGS: 376 09:40:30 -749.146401 20.565873 BFGS: 377 09:40:30 -752.211582 20.467766 BFGS: 378 09:40:30 -755.326868 20.358529 BFGS: 379 09:40:31 -758.482416 20.232567 BFGS: 380 09:40:31 -761.674034 20.094509 BFGS: 381 09:40:31 -764.892985 20.012453 BFGS: 382 09:40:31 -768.141701 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-1127.919601 12.701355 BFGS: 672 09:40:53 -1128.016455 12.892820 BFGS: 673 09:40:53 -1128.113604 13.071111 BFGS: 674 09:40:53 -1128.211935 13.235815 BFGS: 675 09:40:54 -1128.311557 13.388330 BFGS: 676 09:40:54 -1128.412898 13.525550 BFGS: 677 09:40:54 -1128.515952 13.650771 BFGS: 678 09:40:54 -1128.620965 13.757303 BFGS: 679 09:40:54 -1128.727917 13.848698 BFGS: 680 09:40:54 -1128.837209 13.919356 BFGS: 681 09:40:54 -1128.949445 13.974680 BFGS: 682 09:40:54 -1129.064029 14.010842 BFGS: 683 09:40:54 -1129.181906 14.023991 BFGS: 684 09:40:54 -1129.303139 14.013162 BFGS: 685 09:40:54 -1129.428089 13.979380 BFGS: 686 09:40:54 -1129.557544 13.917814 BFGS: 687 09:40:54 -1129.693223 13.825911 BFGS: 688 09:40:55 -1129.834375 13.707521 BFGS: 689 09:40:55 -1129.981980 13.551789 BFGS: 690 09:40:55 -1130.139300 13.361996 BFGS: 691 09:40:55 -1130.307652 13.123788 BFGS: 692 09:40:55 -1130.489819 12.851443 BFGS: 693 09:40:55 -1130.690176 12.515645 BFGS: 694 09:40:55 -1130.908694 12.145490 BFGS: 695 09:40:55 -1131.154707 11.679089 BFGS: 696 09:40:55 -1131.429037 11.184878 BFGS: 697 09:40:55 -1131.743672 10.521144 BFGS: 698 09:40:55 -1132.097415 9.848632 BFGS: 699 09:40:55 -1132.519701 8.834719 BFGS: 700 09:40:56 -1132.947679 7.871155 BFGS: 701 09:40:56 -1133.259654 8.477650 BFGS: 702 09:40:56 -1133.565180 9.709930 BFGS: 703 09:40:56 -1133.772306 10.332843 BFGS: 704 09:40:56 -1133.969693 10.778750 BFGS: 705 09:40:56 -1134.173263 11.116871 BFGS: 706 09:40:56 -1134.384585 11.387201 BFGS: 707 09:40:56 -1134.609587 11.597356 BFGS: 708 09:40:56 -1134.849194 11.761520 BFGS: 709 09:40:56 -1135.105340 11.878352 BFGS: 710 09:40:56 -1135.388873 11.949346 BFGS: 711 09:40:56 -1135.712220 11.950333 BFGS: 712 09:40:56 -1136.095864 12.339856 BFGS: 713 09:40:56 -1136.598753 12.927849 BFGS: 714 09:40:56 -1137.007144 12.923691 BFGS: 715 09:40:57 -1137.316185 12.383095 BFGS: 716 09:40:57 -1137.509122 12.279412 BFGS: 717 09:40:57 -1137.658399 12.034440 BFGS: 718 09:40:57 -1137.780494 11.693543 BFGS: 719 09:40:57 -1137.882761 11.330547 BFGS: 720 09:40:57 -1137.979153 11.006790 BFGS: 721 09:40:57 -1138.118950 10.802576 BFGS: 722 09:40:57 -1138.299435 10.812564 BFGS: 723 09:40:57 -1138.470991 11.272508 BFGS: 724 09:40:57 -1138.580355 12.360092 BFGS: 725 09:40:57 -1138.633810 13.144740 BFGS: 726 09:40:57 -1138.678633 13.611327 BFGS: 727 09:40:57 -1138.717473 13.699481 BFGS: 728 09:40:58 -1138.743322 13.523315 BFGS: 729 09:40:58 -1138.760463 13.240290 BFGS: 730 09:40:58 -1138.773795 13.038485 BFGS: 731 09:40:58 -1138.785480 12.966919 BFGS: 732 09:40:58 -1138.794377 13.072080 BFGS: 733 09:40:58 -1138.800445 13.256336 BFGS: 734 09:40:58 -1138.805154 13.424150 BFGS: 735 09:40:58 -1138.810450 13.546363 BFGS: 736 09:40:58 -1138.817340 13.572511 BFGS: 737 09:40:58 -1138.825859 13.443425 BFGS: 738 09:40:58 -1138.835887 13.155577 BFGS: 739 09:40:58 -1138.848796 12.766813 BFGS: 740 09:40:58 -1138.870341 12.242619 BFGS: 741 09:40:59 -1138.910259 11.587883 BFGS: 742 09:40:59 -1138.990715 10.789065 BFGS: 743 09:40:59 -1139.145300 10.500291 BFGS: 744 09:41:00 -1139.430964 10.965430 BFGS: 745 09:41:00 -1139.793567 11.594633 BFGS: 746 09:41:00 -1140.215789 12.211940 BFGS: 747 09:41:00 -1140.719665 12.781738 BFGS: 748 09:41:01 -1141.318500 13.318228 BFGS: 749 09:41:01 -1142.034491 13.807545 BFGS: 750 09:41:01 -1142.862967 14.247957 BFGS: 751 09:41:02 -1143.838508 14.637466 BFGS: 752 09:41:02 -1144.966538 14.956640 BFGS: 753 09:41:02 -1146.097192 15.171615 BFGS: 754 09:41:03 -1147.265736 15.258063 BFGS: 755 09:41:03 -1148.480410 15.246824 BFGS: 756 09:41:03 -1149.524704 15.021628 BFGS: 757 09:41:04 -1149.878826 14.602656 BFGS: 758 09:41:04 -1150.078700 14.207230 BFGS: 759 09:41:05 -1150.096883 14.102495 BFGS: 760 09:41:05 -1150.099732 14.140497 BFGS: 761 09:41:05 -1150.101358 14.141245 BFGS: 762 09:41:05 -1150.102333 14.137490 BFGS: 763 09:41:06 -1150.102794 14.140601 BFGS: 764 09:41:06 -1150.103018 14.131057 BFGS: 765 09:41:06 -1150.103086 14.134409 BFGS: 766 09:41:06 -1150.103629 14.132795 BFGS: 767 09:41:06 -1150.105098 14.137882 BFGS: 768 09:41:06 -1150.145184 14.131939 BFGS: 769 09:41:07 -1150.532386 14.038362 BFGS: 770 09:41:07 -1151.165302 13.765004 BFGS: 771 09:41:07 -1152.411428 13.078269 BFGS: 772 09:41:07 -1154.007193 12.062719 BFGS: 773 09:41:08 -1155.893281 11.329540 BFGS: 774 09:41:08 -1157.991474 9.952100 BFGS: 775 09:41:08 -1160.219639 7.973583 BFGS: 776 09:41:08 -1162.253266 5.690129 BFGS: 777 09:41:08 -1163.053162 4.637256 BFGS: 778 09:41:08 -1163.285622 5.032917 BFGS: 779 09:41:09 -1163.346280 4.872749 BFGS: 780 09:41:09 -1163.352673 4.713279 BFGS: 781 09:41:09 -1163.353043 4.659474 BFGS: 782 09:41:10 -1163.353364 4.662094 BFGS: 783 09:41:10 -1163.353459 4.661793 BFGS: 784 09:41:10 -1163.353654 4.657920 BFGS: 785 09:41:11 -1163.353805 4.654466 BFGS: 786 09:41:11 -1163.354456 4.641408 BFGS: 787 09:41:11 -1163.355809 4.620537 BFGS: 788 09:41:12 -1163.359571 4.573479 BFGS: 789 09:41:12 -1163.368938 4.476838 BFGS: 790 09:41:12 -1163.392819 4.259569 BFGS: 791 09:41:13 -1163.449528 3.789733 BFGS: 792 09:41:13 -1163.567534 2.866845 BFGS: 793 09:41:14 -1163.747495 2.437011 BFGS: 794 09:41:14 -1163.901355 1.439348 BFGS: 795 09:41:14 -1163.954505 0.374645 BFGS: 796 09:41:15 -1163.960283 0.084663 BFGS: 797 09:41:15 -1163.960501 0.012952 BFGS: 798 09:41:15 -1163.960508 0.004679 BFGS: 799 09:41:16 -1163.960510 0.002468 BFGS: 800 09:41:16 -1163.960510 0.000500 BFGS: 801 09:41:16 -1163.960510 0.000068 BFGS: 802 09:41:17 -1163.960510 0.000022 BFGS: 803 09:41:17 -1163.960510 0.000007 BFGS: 804 09:41:18 -1163.960510 0.000001 BFGS: 805 09:41:18 -1163.960510 0.000001 BFGS: 806 09:41:18 -1163.960510 0.000000 BFGS: 807 09:41:19 -1163.960510 0.000000 BFGS: 808 09:41:19 -1163.960510 0.000000 BFGS: 809 09:41:19 -1163.960510 0.000000 BFGS: 810 09:41:20 -1163.960510 0.000000 Minimization converged after 810 steps. Maximum force component: 5.082361129253026e-09 eV/Angstrom Maximum stress component: 1.9182649112885328e-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'] basis = [[2.50000000e-01 7.50000000e-01 8.75000000e-01] [7.50000000e-01 7.50000000e-01 6.25000000e-01] [7.50000000e-01 2.50000000e-01 1.25000000e-01] [2.50000000e-01 2.50000000e-01 3.75000000e-01] [6.33271213e-13 5.00000000e-01 6.25000000e-01] [1.00000000e+00 5.00000000e-01 8.75000000e-01] [1.00000000e+00 5.00000000e-01 3.75000000e-01] [6.29496455e-13 5.00000000e-01 1.25000000e-01] [5.00000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 5.00000000e-01 1.25000000e-01] [5.00000000e-01 5.00000000e-01 6.25000000e-01] [5.00000000e-01 5.00000000e-01 8.75000000e-01] [7.50000000e-01 2.50000000e-01 6.25000000e-01] [2.50000000e-01 2.50000000e-01 8.75000000e-01] [2.50000000e-01 7.50000000e-01 3.75000000e-01] [7.50000000e-01 7.50000000e-01 1.25000000e-01] [7.50000000e-01 2.50000000e-01 8.75000000e-01] [2.50000000e-01 2.50000000e-01 6.25000000e-01] [2.50000000e-01 7.50000000e-01 1.25000000e-01] [7.50000000e-01 7.50000000e-01 3.75000000e-01] [2.33679742e-12 2.39852582e-12 8.75000000e-01] [1.00000000e+00 2.39852582e-12 6.25000000e-01] [1.00000000e+00 1.00000000e+00 1.25000000e-01] [2.33679742e-12 1.00000000e+00 3.75000000e-01] [5.00000000e-01 1.05835512e-13 6.25000000e-01] [5.00000000e-01 1.05772190e-13 8.75000000e-01] [5.00000000e-01 1.00000000e+00 3.75000000e-01] [5.00000000e-01 1.00000000e+00 1.25000000e-01] [2.50000000e-01 7.50000000e-01 6.25000000e-01] [7.50000000e-01 7.50000000e-01 8.75000000e-01] [7.50000000e-01 2.50000000e-01 3.75000000e-01] [2.50000000e-01 2.50000000e-01 1.25000000e-01]] cellpar = Cell([[5.591934911951862, -2.0694530980531753e-17, 1.4469570385574173], [2.780728701202386e-17, 5.77610774927809, 2.782028281151821e-17], [-7.038891950505317, -7.729515147198703e-18, 4.144977873381536]]) forces = [[-3.04771044e-09 -3.40527499e-09 1.33042620e-09] [ 3.04771044e-09 -3.40527499e-09 -1.33042620e-09] [ 3.04771044e-09 3.40527499e-09 -1.33042620e-09] [-3.04771044e-09 3.40527499e-09 1.33042620e-09] [ 3.06079361e-09 1.54003403e-09 -5.03436720e-09] [-3.06079361e-09 1.54003403e-09 5.03436720e-09] [-3.06079361e-09 -1.54003403e-09 5.03436720e-09] [ 3.06079361e-09 -1.54003403e-09 -5.03436720e-09] [-2.22032012e-09 7.84284835e-10 5.08236113e-09] [ 2.22032012e-09 7.84284835e-10 -5.08236113e-09] [ 2.22032012e-09 -7.84284835e-10 -5.08236113e-09] [-2.22032012e-09 -7.84284835e-10 5.08236113e-09] [ 1.16120433e-09 -1.97091636e-10 -2.31235282e-09] [-1.16120433e-09 -1.97091636e-10 2.31235282e-09] [-1.16120433e-09 1.97091636e-10 2.31235282e-09] [ 1.16120433e-09 1.97091636e-10 -2.31235282e-09] [-1.76204988e-09 3.99303663e-10 7.92438791e-10] [ 1.76204988e-09 3.99303663e-10 -7.92438791e-10] [ 1.76204988e-09 -3.99303663e-10 -7.92438791e-10] [-1.76204988e-09 -3.99303663e-10 7.92438791e-10] [ 1.99528014e-10 -4.72633271e-09 -2.15998910e-09] [-1.99528014e-10 -4.72633271e-09 2.15998910e-09] [-1.99528014e-10 4.72633271e-09 2.15998910e-09] [ 1.99528014e-10 4.72633271e-09 -2.15998910e-09] [-5.91518058e-10 -7.33313780e-10 -1.81730065e-09] [ 5.91518058e-10 -7.33313780e-10 1.81730065e-09] [ 5.91518058e-10 7.33313780e-10 1.81730065e-09] [-5.91518058e-10 7.33313780e-10 -1.81730065e-09] [-1.55306082e-09 2.53413135e-09 1.20276053e-09] [ 1.55306082e-09 2.53413135e-09 -1.20276053e-09] [ 1.55306082e-09 -2.53413135e-09 -1.20276053e-09] [-1.55306082e-09 -2.53413135e-09 1.20276053e-09]] stress = [ 3.74565152e-11 1.91826491e-10 -1.90601590e-11 3.42095471e-28 2.03645042e-11 3.23270730e-28] energy per atom = -36.37376594113736 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mP32_13_8g, while relaxed is A_cF4_225_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.