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 16:23:32 -172.983517 3.5876 BFGS: 1 16:23:32 -174.314183 3.6876 BFGS: 2 16:23:32 -175.326311 2.9376 BFGS: 3 16:23:32 -176.245264 2.5141 BFGS: 4 16:23:32 -177.147971 2.2650 BFGS: 5 16:23:32 -178.072277 2.0600 BFGS: 6 16:23:32 -179.114829 2.4522 BFGS: 7 16:23:33 -180.339171 2.5702 BFGS: 8 16:23:33 -181.791081 4.4480 BFGS: 9 16:23:33 -183.317799 5.3945 BFGS: 10 16:23:33 -185.242669 4.9246 BFGS: 11 16:23:33 -187.427976 4.9472 BFGS: 12 16:23:33 -189.949649 3.8728 BFGS: 13 16:23:34 -192.466827 4.6046 BFGS: 14 16:23:34 -194.998758 5.8468 BFGS: 15 16:23:34 -197.633303 6.7334 BFGS: 16 16:23:34 -200.444475 8.2313 BFGS: 17 16:23:34 -202.596255 14.1004 BFGS: 18 16:23:34 -206.079421 14.4961 BFGS: 19 16:23:34 -210.274771 14.2276 BFGS: 20 16:23:34 -215.328546 13.8784 BFGS: 21 16:23:34 -221.481357 13.5065 BFGS: 22 16:23:34 -228.337780 13.3239 BFGS: 23 16:23:34 -235.838872 13.1812 BFGS: 24 16:23:34 -244.056325 13.1850 BFGS: 25 16:23:34 -253.025644 13.0792 BFGS: 26 16:23:34 -262.884736 12.8603 BFGS: 27 16:23:34 -273.354577 12.2192 BFGS: 28 16:23:34 -283.814516 11.9382 BFGS: 29 16:23:34 -291.378809 12.4422 BFGS: 30 16:23:34 -297.848937 13.0226 BFGS: 31 16:23:35 -303.393099 13.6557 BFGS: 32 16:23:35 -307.775952 14.2284 BFGS: 33 16:23:35 -311.498631 14.4063 BFGS: 34 16:23:35 -314.995420 14.4543 BFGS: 35 16:23:35 -318.338770 13.8522 BFGS: 36 16:23:35 -321.619644 12.9056 BFGS: 37 16:23:35 -324.793695 11.2106 BFGS: 38 16:23:35 -327.189019 9.6761 BFGS: 39 16:23:35 -329.214202 8.4376 BFGS: 40 16:23:35 -331.127150 7.3872 BFGS: 41 16:23:35 -333.015701 7.2382 BFGS: 42 16:23:35 -334.838394 7.3755 BFGS: 43 16:23:35 -336.565192 7.5514 BFGS: 44 16:23:35 -338.210844 7.5527 BFGS: 45 16:23:35 -339.835108 7.4933 BFGS: 46 16:23:35 -341.460957 7.7588 BFGS: 47 16:23:35 -343.090990 8.3825 BFGS: 48 16:23:35 -344.725062 9.7284 BFGS: 49 16:23:35 -346.357011 11.3048 BFGS: 50 16:23:35 -347.985882 12.9946 BFGS: 51 16:23:35 -349.603555 14.8421 BFGS: 52 16:23:35 -351.217333 16.7876 BFGS: 53 16:23:35 -352.826077 18.8339 BFGS: 54 16:23:35 -354.434501 21.0079 BFGS: 55 16:23:35 -356.048363 23.2132 BFGS: 56 16:23:35 -357.660042 25.4548 BFGS: 57 16:23:35 -359.268073 27.6686 BFGS: 58 16:23:35 -360.868915 29.8717 BFGS: 59 16:23:35 -362.463190 31.9809 BFGS: 60 16:23:35 -364.044445 34.0179 BFGS: 61 16:23:35 -365.614055 35.8906 BFGS: 62 16:23:35 -367.166132 37.6360 BFGS: 63 16:23:35 -368.702026 39.1558 BFGS: 64 16:23:35 -370.215147 40.4972 BFGS: 65 16:23:35 -371.704828 41.5317 BFGS: 66 16:23:35 -373.158447 42.3612 BFGS: 67 16:23:36 -374.574470 42.8091 BFGS: 68 16:23:36 -375.929710 43.0761 BFGS: 69 16:23:36 -377.227416 42.8470 BFGS: 70 16:23:36 -378.434489 42.6485 BFGS: 71 16:23:36 -379.576813 41.7405 BFGS: 72 16:23:36 -380.608438 41.3444 BFGS: 73 16:23:36 -381.594849 39.9667 BFGS: 74 16:23:36 -382.484104 39.3823 BFGS: 75 16:23:36 -383.339097 38.1730 BFGS: 76 16:23:36 -384.138755 37.3467 BFGS: 77 16:23:36 -384.912896 36.3747 BFGS: 78 16:23:36 -385.660767 35.5471 BFGS: 79 16:23:36 -386.394377 34.7189 BFGS: 80 16:23:36 -387.116420 33.9524 BFGS: 81 16:23:36 -387.831853 33.2227 BFGS: 82 16:23:36 -388.543179 32.5065 BFGS: 83 16:23:36 -389.251796 31.8183 BFGS: 84 16:23:36 -389.958956 31.1358 BFGS: 85 16:23:36 -390.665678 30.4553 BFGS: 86 16:23:36 -391.372406 29.7712 BFGS: 87 16:23:36 -392.078792 29.0822 BFGS: 88 16:23:36 -392.784247 28.3884 BFGS: 89 16:23:36 -393.488654 27.6820 BFGS: 90 16:23:36 -394.203528 26.9627 BFGS: 91 16:23:36 -394.897932 26.2128 BFGS: 92 16:23:37 -395.570317 25.4116 BFGS: 93 16:23:37 -396.227353 24.5873 BFGS: 94 16:23:37 -396.876261 23.7531 BFGS: 95 16:23:37 -397.522043 22.9313 BFGS: 96 16:23:37 -398.165378 22.1073 BFGS: 97 16:23:37 -398.808042 21.3058 BFGS: 98 16:23:37 -399.451982 20.5125 BFGS: 99 16:23:37 -400.099289 19.7454 BFGS: 100 16:23:37 -400.751329 18.9922 BFGS: 101 16:23:37 -401.409771 18.2694 BFGS: 102 16:23:37 -402.076521 17.5559 BFGS: 103 16:23:37 -402.752944 16.8786 BFGS: 104 16:23:37 -403.440047 16.2049 BFGS: 105 16:23:37 -404.138951 15.5724 BFGS: 106 16:23:38 -404.852917 14.9321 BFGS: 107 16:23:38 -405.576662 14.3474 BFGS: 108 16:23:38 -406.314915 13.8615 BFGS: 109 16:23:38 -407.066905 13.7747 BFGS: 110 16:23:38 -407.834055 13.7014 BFGS: 111 16:23:38 -408.615144 13.6141 BFGS: 112 16:23:38 -409.413117 13.5524 BFGS: 113 16:23:38 -410.226680 13.4515 BFGS: 114 16:23:38 -411.067470 13.4595 BFGS: 115 16:23:38 -411.913140 13.4234 BFGS: 116 16:23:38 -412.779424 13.3335 BFGS: 117 16:23:38 -413.647849 13.2767 BFGS: 118 16:23:38 -414.535030 13.2183 BFGS: 119 16:23:38 -415.438959 13.1611 BFGS: 120 16:23:38 -416.362014 13.1081 BFGS: 121 16:23:38 -417.304013 13.0562 BFGS: 122 16:23:38 -418.265478 13.0067 BFGS: 123 16:23:38 -419.246030 12.9589 BFGS: 124 16:23:38 -420.246491 12.9129 BFGS: 125 16:23:38 -421.267577 12.8678 BFGS: 126 16:23:38 -422.310250 12.8204 BFGS: 127 16:23:39 -423.374825 12.7765 BFGS: 128 16:23:39 -424.461733 12.7334 BFGS: 129 16:23:39 -425.572081 12.7488 BFGS: 130 16:23:39 -426.706431 12.8097 BFGS: 131 16:23:39 -427.866239 12.8645 BFGS: 132 16:23:39 -429.052200 12.9173 BFGS: 133 16:23:39 -430.265734 12.9655 BFGS: 134 16:23:39 -431.508374 13.0093 BFGS: 135 16:23:39 -432.781547 13.0471 BFGS: 136 16:23:39 -434.087018 13.0758 BFGS: 137 16:23:39 -435.426120 13.0986 BFGS: 138 16:23:39 -436.798469 13.1108 BFGS: 139 16:23:39 -438.197436 13.1048 BFGS: 140 16:23:39 -439.592014 13.0887 BFGS: 141 16:23:39 -440.813724 13.1157 BFGS: 142 16:23:39 -442.284231 13.0451 BFGS: 143 16:23:39 -443.805352 12.9719 BFGS: 144 16:23:39 -445.183051 12.8687 BFGS: 145 16:23:39 -446.551923 12.7686 BFGS: 146 16:23:39 -447.897142 12.6369 BFGS: 147 16:23:39 -449.202982 12.5012 BFGS: 148 16:23:39 -450.459405 12.3266 BFGS: 149 16:23:40 -451.659648 12.1478 BFGS: 150 16:23:40 -452.802302 11.9359 BFGS: 151 16:23:40 -453.889473 11.7151 BFGS: 152 16:23:40 -454.927390 11.4725 BFGS: 153 16:23:40 -455.921968 11.2243 BFGS: 154 16:23:40 -456.879869 10.9604 BFGS: 155 16:23:40 -457.805988 10.6866 BFGS: 156 16:23:40 -458.705544 10.4155 BFGS: 157 16:23:40 -459.583127 10.3088 BFGS: 158 16:23:40 -460.442214 10.1885 BFGS: 159 16:23:40 -461.285343 10.0585 BFGS: 160 16:23:41 -462.113247 9.9132 BFGS: 161 16:23:41 -462.927411 9.7575 BFGS: 162 16:23:41 -463.728297 9.5865 BFGS: 163 16:23:41 -464.515367 9.4077 BFGS: 164 16:23:41 -465.287468 9.3136 BFGS: 165 16:23:41 -466.044228 9.4427 BFGS: 166 16:23:41 -466.784643 9.7257 BFGS: 167 16:23:41 -467.507555 9.9956 BFGS: 168 16:23:41 -468.211796 10.2646 BFGS: 169 16:23:42 -468.898032 10.5135 BFGS: 170 16:23:42 -469.564995 10.7685 BFGS: 171 16:23:42 -470.215028 10.9927 BFGS: 172 16:23:42 -470.849397 11.2251 BFGS: 173 16:23:42 -471.471806 11.4176 BFGS: 174 16:23:42 -472.084363 11.6361 BFGS: 175 16:23:42 -472.678911 11.7852 BFGS: 176 16:23:42 -473.261561 11.9805 BFGS: 177 16:23:42 -473.839301 12.0903 BFGS: 178 16:23:42 -474.414664 12.2703 BFGS: 179 16:23:42 -474.991278 12.3518 BFGS: 180 16:23:42 -475.570371 12.5114 BFGS: 181 16:23:43 -476.153476 12.5915 BFGS: 182 16:23:43 -476.740498 12.7150 BFGS: 183 16:23:43 -477.331661 12.7857 BFGS: 184 16:23:43 -477.926053 12.8689 BFGS: 185 16:23:43 -478.523036 12.9120 BFGS: 186 16:23:43 -479.121438 12.9416 BFGS: 187 16:23:43 -479.718279 12.9293 BFGS: 188 16:23:43 -480.312113 12.8846 BFGS: 189 16:23:43 -480.899888 12.7890 BFGS: 190 16:23:43 -481.478796 12.6434 BFGS: 191 16:23:43 -482.046951 12.4424 BFGS: 192 16:23:43 -482.604765 12.1958 BFGS: 193 16:23:43 -483.151115 11.9091 BFGS: 194 16:23:43 -483.690002 11.5984 BFGS: 195 16:23:43 -484.226112 11.2816 BFGS: 196 16:23:44 -484.763949 10.9677 BFGS: 197 16:23:44 -485.306929 10.6723 BFGS: 198 16:23:44 -485.857011 10.3936 BFGS: 199 16:23:44 -486.415389 10.1444 BFGS: 200 16:23:44 -486.980589 9.9600 BFGS: 201 16:23:44 -487.552711 10.0502 BFGS: 202 16:23:44 -488.130649 10.1441 BFGS: 203 16:23:44 -488.713558 10.1925 BFGS: 204 16:23:44 -489.299995 10.2466 BFGS: 205 16:23:44 -489.889754 10.2615 BFGS: 206 16:23:44 -490.480717 10.2770 BFGS: 207 16:23:45 -491.072848 10.2611 BFGS: 208 16:23:45 -491.665071 10.2413 BFGS: 209 16:23:45 -492.257362 10.2007 BFGS: 210 16:23:45 -492.849742 10.1507 BFGS: 211 16:23:45 -493.443697 10.0838 BFGS: 212 16:23:45 -494.037375 10.0000 BFGS: 213 16:23:45 -494.631034 9.8985 BFGS: 214 16:23:46 -495.228240 10.0465 BFGS: 215 16:23:46 -495.834669 10.1592 BFGS: 216 16:23:46 -496.457291 10.3278 BFGS: 217 16:23:46 -497.102441 10.4184 BFGS: 218 16:23:46 -497.777295 10.5823 BFGS: 219 16:23:46 -498.486198 10.6359 BFGS: 220 16:23:46 -499.230934 10.7867 BFGS: 221 16:23:46 -500.012387 10.7927 BFGS: 222 16:23:46 -500.829035 10.9250 BFGS: 223 16:23:46 -501.678550 10.8618 BFGS: 224 16:23:47 -502.557495 10.9754 BFGS: 225 16:23:47 -503.460591 10.8099 BFGS: 226 16:23:47 -504.382244 10.9372 BFGS: 227 16:23:47 -505.312358 10.5225 BFGS: 228 16:23:47 -506.226378 11.5741 BFGS: 229 16:23:47 -507.151041 11.9926 BFGS: 230 16:23:48 -508.108919 13.2271 BFGS: 231 16:23:48 -509.060512 12.2387 BFGS: 232 16:23:48 -509.993549 11.4924 BFGS: 233 16:23:48 -510.920346 10.7568 BFGS: 234 16:23:49 -511.838647 10.0050 BFGS: 235 16:23:49 -512.749327 9.6303 BFGS: 236 16:23:49 -513.651617 9.5882 BFGS: 237 16:23:49 -514.546018 9.5361 BFGS: 238 16:23:49 -515.432764 9.4725 BFGS: 239 16:23:50 -516.312243 9.4019 BFGS: 240 16:23:50 -517.184716 9.3215 BFGS: 241 16:23:50 -518.049436 9.2370 BFGS: 242 16:23:50 -518.905058 9.1298 BFGS: 243 16:23:50 -519.751806 9.0087 BFGS: 244 16:23:50 -520.588304 8.8729 BFGS: 245 16:23:50 -521.413394 8.7220 BFGS: 246 16:23:51 -522.225305 8.5493 BFGS: 247 16:23:51 -523.023938 8.3632 BFGS: 248 16:23:51 -523.808701 8.1608 BFGS: 249 16:23:51 -524.580319 8.4438 BFGS: 250 16:23:51 -525.341937 8.7158 BFGS: 251 16:23:51 -526.096666 8.9686 BFGS: 252 16:23:52 -526.846331 9.2052 BFGS: 253 16:23:52 -527.557705 9.4148 BFGS: 254 16:23:52 -528.240019 9.5873 BFGS: 255 16:23:52 -528.901028 9.7369 BFGS: 256 16:23:52 -529.546479 9.8587 BFGS: 257 16:23:52 -530.180946 9.9611 BFGS: 258 16:23:52 -530.807714 10.0438 BFGS: 259 16:23:52 -531.429234 10.1129 BFGS: 260 16:23:53 -532.046948 10.1673 BFGS: 261 16:23:53 -532.661876 10.2131 BFGS: 262 16:23:53 -533.274954 10.2570 BFGS: 263 16:23:53 -533.886799 10.2915 BFGS: 264 16:23:53 -534.497593 10.3225 BFGS: 265 16:23:53 -535.107753 10.3568 BFGS: 266 16:23:53 -535.717892 10.3860 BFGS: 267 16:23:54 -536.328669 10.4972 BFGS: 268 16:23:54 -536.939058 10.6194 BFGS: 269 16:23:54 -537.550128 10.7383 BFGS: 270 16:23:54 -538.163322 10.8520 BFGS: 271 16:23:54 -538.781179 10.9600 BFGS: 272 16:23:54 -539.404981 11.0610 BFGS: 273 16:23:54 -540.036800 11.1517 BFGS: 274 16:23:54 -540.678992 11.2376 BFGS: 275 16:23:55 -541.332843 11.3181 BFGS: 276 16:23:55 -541.999903 11.3879 BFGS: 277 16:23:55 -542.682047 11.4501 BFGS: 278 16:23:55 -543.380608 11.5064 BFGS: 279 16:23:55 -544.096492 11.5527 BFGS: 280 16:23:55 -544.830930 11.5913 BFGS: 281 16:23:55 -545.584691 11.6215 BFGS: 282 16:23:55 -546.358375 11.6447 BFGS: 283 16:23:56 -547.152337 11.6614 BFGS: 284 16:23:56 -547.968630 11.6706 BFGS: 285 16:23:56 -548.806772 11.6710 BFGS: 286 16:23:56 -549.666697 11.6665 BFGS: 287 16:23:56 -550.548955 11.6555 BFGS: 288 16:23:56 -551.454173 11.6483 BFGS: 289 16:23:56 -552.383009 11.6740 BFGS: 290 16:23:56 -553.334442 11.6970 BFGS: 291 16:23:57 -554.308524 11.7117 BFGS: 292 16:23:57 -555.305495 11.7235 BFGS: 293 16:23:57 -556.325036 11.7302 BFGS: 294 16:23:57 -557.367997 11.7316 BFGS: 295 16:23:57 -558.433986 11.7318 BFGS: 296 16:23:57 -559.522461 11.7288 BFGS: 297 16:23:57 -560.634557 11.7245 BFGS: 298 16:23:57 -561.769771 11.7172 BFGS: 299 16:23:57 -562.928347 11.7086 BFGS: 300 16:23:57 -564.110554 11.6981 BFGS: 301 16:23:57 -565.317666 11.6869 BFGS: 302 16:23:57 -566.548455 11.6763 BFGS: 303 16:23:58 -567.805479 11.6629 BFGS: 304 16:23:58 -569.089809 11.6541 BFGS: 305 16:23:58 -570.401068 11.6416 BFGS: 306 16:23:58 -571.738611 11.6294 BFGS: 307 16:23:58 -573.104784 11.6163 BFGS: 308 16:23:58 -574.501397 11.6042 BFGS: 309 16:23:58 -575.928269 11.5907 BFGS: 310 16:23:58 -577.387528 11.5796 BFGS: 311 16:23:58 -578.879517 11.7490 BFGS: 312 16:23:58 -580.407227 11.9933 BFGS: 313 16:23:58 -581.970933 12.2401 BFGS: 314 16:23:58 -583.572867 12.4927 BFGS: 315 16:23:58 -585.215185 12.7500 BFGS: 316 16:23:58 -586.899801 13.0087 BFGS: 317 16:23:58 -588.628637 13.2718 BFGS: 318 16:23:58 -590.404829 13.5332 BFGS: 319 16:23:58 -592.229519 13.7968 BFGS: 320 16:23:58 -594.105680 14.0667 BFGS: 321 16:23:59 -596.035934 14.3406 BFGS: 322 16:23:59 -598.022965 14.6092 BFGS: 323 16:23:59 -600.068172 14.8802 BFGS: 324 16:23:59 -602.174525 15.1603 BFGS: 325 16:23:59 -604.343670 15.4409 BFGS: 326 16:23:59 -606.579976 15.7226 BFGS: 327 16:23:59 -608.886624 16.0122 BFGS: 328 16:23:59 -611.244397 16.2971 BFGS: 329 16:23:59 -613.644909 16.5769 BFGS: 330 16:23:59 -616.088127 16.8564 BFGS: 331 16:23:59 -618.572597 17.1337 BFGS: 332 16:23:59 -621.097378 17.4105 BFGS: 333 16:23:59 -623.660717 17.6740 BFGS: 334 16:23:59 -626.266403 17.9381 BFGS: 335 16:23:59 -628.913160 18.1942 BFGS: 336 16:23:59 -631.601151 18.4581 BFGS: 337 16:23:59 -634.328967 18.7121 BFGS: 338 16:23:59 -637.093602 18.9574 BFGS: 339 16:24:00 -639.896387 19.2008 BFGS: 340 16:24:00 -642.734626 19.4421 BFGS: 341 16:24:00 -645.606131 19.6639 BFGS: 342 16:24:00 -648.512605 19.8846 BFGS: 343 16:24:00 -651.450157 20.0896 BFGS: 344 16:24:00 -654.418431 20.2810 BFGS: 345 16:24:00 -657.416343 20.4746 BFGS: 346 16:24:00 -660.438485 20.6411 BFGS: 347 16:24:00 -663.488294 20.7992 BFGS: 348 16:24:00 -666.558423 20.9391 BFGS: 349 16:24:00 -669.647742 21.0645 BFGS: 350 16:24:00 -672.750386 21.1724 BFGS: 351 16:24:00 -675.866971 21.2607 BFGS: 352 16:24:00 -678.988289 21.3395 BFGS: 353 16:24:00 -682.108616 21.3934 BFGS: 354 16:24:00 -685.225472 21.4202 BFGS: 355 16:24:00 -688.334431 21.4271 BFGS: 356 16:24:00 -691.429414 21.4142 BFGS: 357 16:24:01 -694.507783 21.3775 BFGS: 358 16:24:01 -697.564144 21.3174 BFGS: 359 16:24:01 -700.592324 21.2363 BFGS: 360 16:24:01 -703.584594 21.1595 BFGS: 361 16:24:01 -706.537676 21.2082 BFGS: 362 16:24:01 -709.446634 21.2338 BFGS: 363 16:24:01 -712.295957 21.2434 BFGS: 364 16:24:01 -715.096686 21.2315 BFGS: 365 16:24:01 -717.866310 21.2090 BFGS: 366 16:24:01 -720.618111 21.1794 BFGS: 367 16:24:01 -723.362122 21.1526 BFGS: 368 16:24:01 -726.110993 21.1044 BFGS: 369 16:24:01 -728.873774 21.0583 BFGS: 370 16:24:01 -731.659583 21.0074 BFGS: 371 16:24:01 -734.471477 20.9465 BFGS: 372 16:24:01 -737.322333 20.8813 BFGS: 373 16:24:01 -740.210744 20.8097 BFGS: 374 16:24:01 -743.140821 20.7301 BFGS: 375 16:24:01 -746.118375 20.6490 BFGS: 376 16:24:01 -749.146401 20.5659 BFGS: 377 16:24:02 -752.211582 20.4678 BFGS: 378 16:24:02 -755.326868 20.3585 BFGS: 379 16:24:02 -758.482416 20.2326 BFGS: 380 16:24:02 -761.674034 20.0945 BFGS: 381 16:24:02 -764.892985 20.0125 BFGS: 382 16:24:02 -768.141701 20.3587 BFGS: 383 16:24:02 -771.403065 20.7075 BFGS: 384 16:24:02 -774.676199 21.0391 BFGS: 385 16:24:02 -777.948027 21.3827 BFGS: 386 16:24:02 -781.173834 21.6964 BFGS: 387 16:24:02 -784.285682 22.0233 BFGS: 388 16:24:02 -787.380892 22.3146 BFGS: 389 16:24:02 -790.367933 22.6294 BFGS: 390 16:24:02 -793.345084 22.9082 BFGS: 391 16:24:02 -796.243228 23.2091 BFGS: 392 16:24:02 -799.125706 23.4915 BFGS: 393 16:24:02 -801.953862 23.7889 BFGS: 394 16:24:02 -804.759409 24.0727 BFGS: 395 16:24:03 -807.520180 24.3683 BFGS: 396 16:24:03 -810.250061 24.6574 BFGS: 397 16:24:03 -812.942417 24.9524 BFGS: 398 16:24:03 -815.601303 25.2512 BFGS: 399 16:24:03 -818.223674 25.5531 BFGS: 400 16:24:03 -820.809758 25.8524 BFGS: 401 16:24:03 -823.364397 26.1543 BFGS: 402 16:24:03 -825.873735 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11.1169 BFGS: 706 16:24:22 -1134.384585 11.3872 BFGS: 707 16:24:22 -1134.609587 11.5974 BFGS: 708 16:24:22 -1134.849194 11.7615 BFGS: 709 16:24:22 -1135.105340 11.8784 BFGS: 710 16:24:22 -1135.388873 11.9493 BFGS: 711 16:24:22 -1135.712220 11.9503 BFGS: 712 16:24:22 -1136.095864 12.3399 BFGS: 713 16:24:22 -1136.598753 12.9278 BFGS: 714 16:24:22 -1137.007144 12.9237 BFGS: 715 16:24:22 -1137.316185 12.3831 BFGS: 716 16:24:22 -1137.509122 12.2794 BFGS: 717 16:24:22 -1137.658399 12.0344 BFGS: 718 16:24:22 -1137.780494 11.6935 BFGS: 719 16:24:22 -1137.882761 11.3305 BFGS: 720 16:24:22 -1137.979153 11.0068 BFGS: 721 16:24:22 -1138.118950 10.8026 BFGS: 722 16:24:22 -1138.299435 10.8126 BFGS: 723 16:24:23 -1138.470991 11.2725 BFGS: 724 16:24:23 -1138.580355 12.3601 BFGS: 725 16:24:23 -1138.633810 13.1447 BFGS: 726 16:24:23 -1138.678633 13.6113 BFGS: 727 16:24:23 -1138.717473 13.6995 BFGS: 728 16:24:23 -1138.743322 13.5233 BFGS: 729 16:24:23 -1138.760463 13.2403 BFGS: 730 16:24:23 -1138.773795 13.0385 BFGS: 731 16:24:23 -1138.785480 12.9669 BFGS: 732 16:24:23 -1138.794377 13.0721 BFGS: 733 16:24:23 -1138.800445 13.2563 BFGS: 734 16:24:23 -1138.805154 13.4242 BFGS: 735 16:24:23 -1138.810450 13.5464 BFGS: 736 16:24:23 -1138.817340 13.5725 BFGS: 737 16:24:23 -1138.825859 13.4434 BFGS: 738 16:24:23 -1138.835887 13.1556 BFGS: 739 16:24:23 -1138.848796 12.7668 BFGS: 740 16:24:23 -1138.870341 12.2426 BFGS: 741 16:24:23 -1138.910259 11.5879 BFGS: 742 16:24:24 -1138.990715 10.7891 BFGS: 743 16:24:24 -1139.145300 10.5003 BFGS: 744 16:24:24 -1139.430964 10.9654 BFGS: 745 16:24:24 -1139.793567 11.5946 BFGS: 746 16:24:24 -1140.215789 12.2119 BFGS: 747 16:24:24 -1140.719665 12.7817 BFGS: 748 16:24:24 -1141.318500 13.3182 BFGS: 749 16:24:24 -1142.034491 13.8075 BFGS: 750 16:24:24 -1142.862967 14.2480 BFGS: 751 16:24:24 -1143.838508 14.6375 BFGS: 752 16:24:24 -1144.966538 14.9566 BFGS: 753 16:24:24 -1146.097192 15.1716 BFGS: 754 16:24:24 -1147.265736 15.2581 BFGS: 755 16:24:24 -1148.480410 15.2468 BFGS: 756 16:24:24 -1149.524704 15.0216 BFGS: 757 16:24:24 -1149.878826 14.6027 BFGS: 758 16:24:25 -1150.078700 14.2072 BFGS: 759 16:24:25 -1150.096883 14.1025 BFGS: 760 16:24:25 -1150.099732 14.1405 BFGS: 761 16:24:25 -1150.101358 14.1412 BFGS: 762 16:24:25 -1150.102333 14.1375 BFGS: 763 16:24:25 -1150.102794 14.1406 BFGS: 764 16:24:25 -1150.103018 14.1311 BFGS: 765 16:24:25 -1150.103086 14.1344 BFGS: 766 16:24:25 -1150.103629 14.1328 BFGS: 767 16:24:25 -1150.105098 14.1379 BFGS: 768 16:24:25 -1150.145184 14.1319 BFGS: 769 16:24:25 -1150.532386 14.0384 BFGS: 770 16:24:25 -1151.165302 13.7650 BFGS: 771 16:24:25 -1152.411428 13.0783 BFGS: 772 16:24:26 -1154.007193 12.0627 BFGS: 773 16:24:26 -1155.893281 11.3295 BFGS: 774 16:24:26 -1157.991474 9.9521 BFGS: 775 16:24:26 -1160.219639 7.9736 BFGS: 776 16:24:26 -1162.253266 5.6901 BFGS: 777 16:24:26 -1163.053162 4.6373 BFGS: 778 16:24:26 -1163.285622 5.0329 BFGS: 779 16:24:26 -1163.346280 4.8727 BFGS: 780 16:24:26 -1163.352673 4.7133 BFGS: 781 16:24:26 -1163.353043 4.6595 BFGS: 782 16:24:26 -1163.353364 4.6621 BFGS: 783 16:24:26 -1163.353459 4.6618 BFGS: 784 16:24:26 -1163.353654 4.6579 BFGS: 785 16:24:26 -1163.353805 4.6545 BFGS: 786 16:24:26 -1163.354456 4.6414 BFGS: 787 16:24:26 -1163.355809 4.6205 BFGS: 788 16:24:27 -1163.359571 4.5735 BFGS: 789 16:24:27 -1163.368938 4.4768 BFGS: 790 16:24:27 -1163.392819 4.2596 BFGS: 791 16:24:27 -1163.449528 3.7897 BFGS: 792 16:24:27 -1163.567534 2.8668 BFGS: 793 16:24:27 -1163.747495 2.4370 BFGS: 794 16:24:27 -1163.901355 1.4393 BFGS: 795 16:24:27 -1163.954505 0.3746 BFGS: 796 16:24:27 -1163.960283 0.0847 BFGS: 797 16:24:27 -1163.960501 0.0130 BFGS: 798 16:24:27 -1163.960508 0.0047 BFGS: 799 16:24:27 -1163.960510 0.0025 BFGS: 800 16:24:27 -1163.960510 0.0005 BFGS: 801 16:24:27 -1163.960510 0.0001 BFGS: 802 16:24:27 -1163.960510 0.0000 BFGS: 803 16:24:27 -1163.960510 0.0000 BFGS: 804 16:24:28 -1163.960510 0.0000 BFGS: 805 16:24:28 -1163.960510 0.0000 BFGS: 806 16:24:28 -1163.960510 0.0000 BFGS: 807 16:24:28 -1163.960510 0.0000 BFGS: 808 16:24:28 -1163.960510 0.0000 BFGS: 809 16:24:28 -1163.960510 0.0000 BFGS: 810 16:24:28 -1163.960510 0.0000 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.