element(s): ['S'] AFLOW prototype label: A_aP28_2_14i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', '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', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.9495', '0.38087087', '0.66776388', '78.9845', '85.203', '99.0303', '0.34877149', '0.67012133', '0.43139547', '0.27788038', '0.92336109', '0.44455277', '0.14946637', '0.80460175', '0.44226791', '0.090202254', '0.68177284', '0.627937', '0.06821847', '0.96032517', '0.7024663', '0.16301686', '0.023608159', '0.81866969', '0.11044906', '0.88461589', '0.0060881321', '0.11921806', '0.5432287', '0.054612382', '0.22200822', '0.50493062', '0.15723622', '0.3213629', '0.43182586', '0.044584447', '0.41512629', '0.71870169', '0.98363782', '0.40407461', '0.87923222', '0.79876763', '0.46279487', '0.7075716', '0.67615922', '0.36604841', '0.50358933', '0.61304861'] 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', 'S', 'S', 'S', 'S', 'S'] representative atom coordinates = [[0.34877149 0.67012133 0.43139547] [0.27788038 0.92336109 0.44455277] [0.14946637 0.80460175 0.44226791] [0.09020225 0.68177284 0.627937 ] [0.06821847 0.96032517 0.7024663 ] [0.16301686 0.02360816 0.81866969] [0.11044906 0.88461589 0.00608813] [0.11921806 0.5432287 0.05461238] [0.22200822 0.50493062 0.15723622] [0.3213629 0.43182586 0.04458445] [0.41512629 0.71870169 0.98363782] [0.40407461 0.87923222 0.79876763] [0.46279487 0.7075716 0.67615922] [0.36604841 0.50358933 0.61304861]] spacegroup = 2 cell = [[15.9495, 0, 0], [-0.95346527292642, 5.9994069759705, 0], [0.89065516610164, 2.2021281205189, 10.382221119101]] ========================================= Step Time Energy fmax BFGS: 0 15:41:53 -152.447180 3.721228 BFGS: 1 15:41:53 -153.464008 3.554090 BFGS: 2 15:41:53 -154.168988 2.798221 BFGS: 3 15:41:53 -154.815506 2.301638 BFGS: 4 15:41:53 -155.423522 2.047772 BFGS: 5 15:41:53 -156.055101 2.507583 BFGS: 6 15:41:53 -156.579927 3.088302 BFGS: 7 15:41:53 -158.026473 2.474622 BFGS: 8 15:41:53 -159.114249 2.996779 BFGS: 9 15:41:53 -160.177114 3.467060 BFGS: 10 15:41:53 -161.237207 3.946523 BFGS: 11 15:41:53 -162.288718 4.433963 BFGS: 12 15:41:53 -163.325619 4.915805 BFGS: 13 15:41:53 -164.348320 5.389380 BFGS: 14 15:41:53 -165.362450 5.849025 BFGS: 15 15:41:53 -166.374731 6.285482 BFGS: 16 15:41:53 -167.399500 6.698703 BFGS: 17 15:41:53 -168.464167 7.088567 BFGS: 18 15:41:53 -169.605923 7.450532 BFGS: 19 15:41:53 -170.884055 7.782400 BFGS: 20 15:41:53 -172.345224 8.081010 BFGS: 21 15:41:53 -173.858230 8.366070 BFGS: 22 15:41:53 -175.447451 8.644194 BFGS: 23 15:41:53 -177.126993 8.686051 BFGS: 24 15:41:53 -178.917264 8.623632 BFGS: 25 15:41:53 -180.899261 8.624441 BFGS: 26 15:41:53 -183.136352 8.611692 BFGS: 27 15:41:53 -185.557177 8.607746 BFGS: 28 15:41:53 -188.117708 9.325533 BFGS: 29 15:41:53 -190.813589 10.019294 BFGS: 30 15:41:53 -193.624245 10.606512 BFGS: 31 15:41:53 -196.586997 10.981434 BFGS: 32 15:41:53 -199.660969 11.003014 BFGS: 33 15:41:53 -202.766951 10.530559 BFGS: 34 15:41:53 -205.747305 9.241126 BFGS: 35 15:41:53 -208.371902 8.940894 BFGS: 36 15:41:53 -210.479848 8.617228 BFGS: 37 15:41:53 -212.041841 8.203728 BFGS: 38 15:41:53 -213.420666 7.832830 BFGS: 39 15:41:53 -214.795941 7.582666 BFGS: 40 15:41:53 -216.124448 7.789801 BFGS: 41 15:41:53 -217.452241 8.363151 BFGS: 42 15:41:53 -218.777910 8.907036 BFGS: 43 15:41:53 -220.096524 9.517956 BFGS: 44 15:41:53 -221.399147 10.072253 BFGS: 45 15:41:53 -222.681596 10.716051 BFGS: 46 15:41:53 -223.931580 11.163805 BFGS: 47 15:41:53 -225.155553 11.917600 BFGS: 48 15:41:53 -226.332857 12.078383 BFGS: 49 15:41:53 -227.489745 12.829880 BFGS: 50 15:41:53 -228.604853 13.022653 BFGS: 51 15:41:53 -229.699834 13.467163 BFGS: 52 15:41:53 -230.776477 13.706482 BFGS: 53 15:41:53 -231.841491 14.019258 BFGS: 54 15:41:53 -232.903222 14.233569 BFGS: 55 15:41:53 -233.960082 14.491757 BFGS: 56 15:41:53 -235.017493 14.681212 BFGS: 57 15:41:53 -236.070949 14.912010 BFGS: 58 15:41:53 -237.124330 15.084603 BFGS: 59 15:41:53 -238.172541 15.311557 BFGS: 60 15:41:53 -239.219403 15.489281 BFGS: 61 15:41:53 -240.260609 15.732499 BFGS: 62 15:41:54 -241.300102 15.933488 BFGS: 63 15:41:54 -242.335001 16.199717 BFGS: 64 15:41:54 -243.369357 16.435822 BFGS: 65 15:41:54 -244.401919 16.718018 BFGS: 66 15:41:54 -245.435337 16.990710 BFGS: 67 15:41:54 -246.468597 17.286755 BFGS: 68 15:41:54 -247.503085 17.587330 BFGS: 69 15:41:54 -248.538762 17.904618 BFGS: 70 15:41:54 -249.577797 18.228620 BFGS: 71 15:41:54 -250.617599 18.584254 BFGS: 72 15:41:54 -251.662125 18.924406 BFGS: 73 15:41:54 -252.705036 19.329949 BFGS: 74 15:41:54 -253.755908 19.669123 BFGS: 75 15:41:54 -254.805854 20.095749 BFGS: 76 15:41:54 -255.862103 20.476674 BFGS: 77 15:41:54 -256.921038 20.884611 BFGS: 78 15:41:54 -257.984301 21.293352 BFGS: 79 15:41:54 -259.051347 21.702221 BFGS: 80 15:41:54 -260.120903 22.151130 BFGS: 81 15:41:54 -261.193248 22.917874 BFGS: 82 15:41:54 -262.268179 23.715267 BFGS: 83 15:41:54 -263.345533 24.454929 BFGS: 84 15:41:54 -264.426998 25.167146 BFGS: 85 15:41:54 -265.511707 25.914857 BFGS: 86 15:41:54 -266.603976 27.389788 BFGS: 87 15:41:54 -267.698501 28.910693 BFGS: 88 15:41:54 -268.802421 30.363827 BFGS: 89 15:41:54 -269.911901 31.752044 BFGS: 90 15:41:54 -271.030385 33.124419 BFGS: 91 15:41:54 -272.155993 34.375246 BFGS: 92 15:41:54 -273.287612 35.599346 BFGS: 93 15:41:54 -274.424280 36.688993 BFGS: 94 15:41:54 -275.565369 37.723568 BFGS: 95 15:41:54 -276.712015 38.617087 BFGS: 96 15:41:54 -277.859219 39.434134 BFGS: 97 15:41:54 -279.013375 40.106960 BFGS: 98 15:41:54 -280.165244 40.699400 BFGS: 99 15:41:54 -281.325728 41.146874 BFGS: 100 15:41:54 -282.485852 41.507863 BFGS: 101 15:41:54 -283.654966 41.719870 BFGS: 102 15:41:54 -284.827880 41.859768 BFGS: 103 15:41:54 -286.007490 41.857051 BFGS: 104 15:41:54 -287.193296 41.799022 BFGS: 105 15:41:54 -288.383600 41.584418 BFGS: 106 15:41:54 -289.581100 41.365821 BFGS: 107 15:41:54 -290.780252 40.982260 BFGS: 108 15:41:54 -291.984710 40.620864 BFGS: 109 15:41:54 -293.187893 40.115747 BFGS: 110 15:41:54 -294.391936 39.613482 BFGS: 111 15:41:54 -295.595791 39.019898 BFGS: 112 15:41:54 -296.796348 39.535600 BFGS: 113 15:41:54 -297.996285 40.375468 BFGS: 114 15:41:54 -299.190514 41.181748 BFGS: 115 15:41:54 -300.382498 42.144706 BFGS: 116 15:41:54 -301.567754 43.005526 BFGS: 117 15:41:54 -302.750115 44.079420 BFGS: 118 15:41:54 -303.931037 44.984572 BFGS: 119 15:41:54 -305.104509 46.114996 BFGS: 120 15:41:54 -306.289041 47.095232 BFGS: 121 15:41:55 -307.461054 48.215295 BFGS: 122 15:41:55 -308.655283 49.292836 BFGS: 123 15:41:55 -309.842903 50.390815 BFGS: 124 15:41:55 -311.050847 51.556227 BFGS: 125 15:41:55 -312.264859 52.700196 BFGS: 126 15:41:55 -313.492861 53.934841 BFGS: 127 15:41:55 -314.732738 55.164343 BFGS: 128 15:41:55 -315.981335 56.478280 BFGS: 129 15:41:55 -317.241111 57.778146 BFGS: 130 15:41:55 -318.507490 59.174585 BFGS: 131 15:41:55 -319.785337 60.501835 BFGS: 132 15:41:55 -321.070295 62.020227 BFGS: 133 15:41:55 -322.362190 63.348810 BFGS: 134 15:41:55 -323.662583 65.010160 BFGS: 135 15:41:55 -324.965731 66.393641 BFGS: 136 15:41:55 -326.272835 68.116517 BFGS: 137 15:41:55 -327.580241 69.608532 BFGS: 138 15:41:55 -328.883920 71.351081 BFGS: 139 15:41:55 -330.183887 72.860425 BFGS: 140 15:41:55 -331.469878 74.519458 BFGS: 141 15:41:55 -332.747721 76.163135 BFGS: 142 15:41:55 -333.985063 77.481373 BFGS: 143 15:41:55 -335.205780 79.393071 BFGS: 144 15:41:55 -336.372121 80.392386 BFGS: 145 15:41:55 -337.524148 82.291381 BFGS: 146 15:41:55 -338.649508 83.386966 BFGS: 147 15:41:55 -339.763204 84.881660 BFGS: 148 15:41:55 -340.880692 86.149863 BFGS: 149 15:41:55 -341.989458 87.232367 BFGS: 150 15:41:55 -343.108100 88.303924 BFGS: 151 15:41:55 -344.230045 89.086141 BFGS: 152 15:41:55 -345.359350 89.777247 BFGS: 153 15:41:55 -346.496528 90.165662 BFGS: 154 15:41:55 -347.640848 90.449838 BFGS: 155 15:41:55 -348.796818 90.360338 BFGS: 156 15:41:55 -349.970466 90.259705 BFGS: 157 15:41:55 -351.154489 89.756925 BFGS: 158 15:41:55 -352.364334 89.205577 BFGS: 159 15:41:55 -353.588056 88.482716 BFGS: 160 15:41:55 -354.839992 87.521570 BFGS: 161 15:41:55 -356.110334 86.576041 BFGS: 162 15:41:55 -357.402869 85.403211 BFGS: 163 15:41:55 -358.706954 84.236958 BFGS: 164 15:41:55 -360.019140 82.994111 BFGS: 165 15:41:55 -361.327749 81.696102 BFGS: 166 15:41:55 -362.629465 80.476785 BFGS: 167 15:41:55 -363.912858 79.123358 BFGS: 168 15:41:55 -365.177453 78.001093 BFGS: 169 15:41:55 -366.413170 76.665581 BFGS: 170 15:41:55 -367.623301 75.640518 BFGS: 171 15:41:55 -368.807292 74.445257 BFGS: 172 15:41:55 -369.963040 73.387701 BFGS: 173 15:41:56 -371.104936 72.375568 BFGS: 174 15:41:56 -372.227812 71.320550 BFGS: 175 15:41:56 -373.346740 70.306252 BFGS: 176 15:41:56 -374.461741 69.242191 BFGS: 177 15:41:56 -375.576064 68.135641 BFGS: 178 15:41:56 -376.686257 66.991484 BFGS: 179 15:41:56 -377.792796 65.836274 BFGS: 180 15:41:56 -378.892946 64.660717 BFGS: 181 15:41:56 -379.991380 63.496172 BFGS: 182 15:41:56 -381.085438 62.304285 BFGS: 183 15:41:56 -382.181003 61.125311 BFGS: 184 15:41:56 -383.275550 59.910237 BFGS: 185 15:41:56 -384.374319 58.699359 BFGS: 186 15:41:56 -385.476033 57.454499 BFGS: 187 15:41:56 -386.584082 58.429520 BFGS: 188 15:41:56 -387.697530 61.645388 BFGS: 189 15:41:56 -388.821451 64.914193 BFGS: 190 15:41:56 -389.956042 68.164569 BFGS: 191 15:41:56 -391.102151 71.397457 BFGS: 192 15:41:56 -392.255850 74.560190 BFGS: 193 15:41:56 -393.414779 77.594772 BFGS: 194 15:41:56 -394.566442 80.483502 BFGS: 195 15:41:56 -395.708219 83.093683 BFGS: 196 15:41:56 -396.829451 85.527524 BFGS: 197 15:41:56 -397.928928 87.581571 BFGS: 198 15:41:56 -399.002291 89.473110 BFGS: 199 15:41:56 -400.049686 90.991487 BFGS: 200 15:41:56 -401.075356 92.396911 BFGS: 201 15:41:56 -402.086796 93.494817 BFGS: 202 15:41:56 -403.087438 94.531117 BFGS: 203 15:41:56 -404.081941 96.071787 BFGS: 204 15:41:56 -405.073923 97.622387 BFGS: 205 15:41:56 -406.070520 98.980229 BFGS: 206 15:41:56 -407.073511 100.355364 BFGS: 207 15:41:56 -408.091836 101.573658 BFGS: 208 15:41:56 -409.127435 102.791083 BFGS: 209 15:41:56 -410.190114 103.883876 BFGS: 210 15:41:56 -411.279401 104.952462 BFGS: 211 15:41:56 -412.402975 105.896766 BFGS: 212 15:41:56 -413.556553 106.773946 BFGS: 213 15:41:56 -414.739672 107.499347 BFGS: 214 15:41:56 -415.937746 108.129884 BFGS: 215 15:41:56 -417.145114 108.578321 BFGS: 216 15:41:56 -418.352001 108.946103 BFGS: 217 15:41:57 -419.557572 109.131853 BFGS: 218 15:41:57 -420.759376 109.272304 BFGS: 219 15:41:57 -421.962619 109.233292 BFGS: 220 15:41:57 -423.172392 109.172849 BFGS: 221 15:41:57 -424.388880 108.933562 BFGS: 222 15:41:57 -425.622883 108.661141 BFGS: 223 15:41:57 -426.870250 108.201408 BFGS: 224 15:41:57 -428.142972 107.695495 BFGS: 225 15:41:57 -429.435766 106.984314 BFGS: 226 15:41:57 -430.766330 106.188012 BFGS: 227 15:41:57 -432.120110 105.171752 BFGS: 228 15:41:57 -433.521256 104.036007 BFGS: 229 15:41:57 -434.946188 102.678278 BFGS: 230 15:41:57 -436.425914 101.166696 BFGS: 231 15:41:57 -437.928740 99.451523 BFGS: 232 15:41:57 -439.493338 97.535225 BFGS: 233 15:41:57 -441.078041 95.486623 BFGS: 234 15:41:57 -442.702157 93.308110 BFGS: 235 15:41:57 -444.325690 91.125257 BFGS: 236 15:41:57 -445.941068 89.005340 BFGS: 237 15:41:57 -447.506182 87.082853 BFGS: 238 15:41:57 -449.019145 85.391051 BFGS: 239 15:41:57 -450.481064 83.883093 BFGS: 240 15:41:57 -451.936251 82.410259 BFGS: 241 15:41:57 -453.413554 80.879351 BFGS: 242 15:41:57 -454.945571 79.228342 BFGS: 243 15:41:57 -456.530111 77.475806 BFGS: 244 15:41:57 -458.165664 75.659772 BFGS: 245 15:41:57 -459.829712 73.812656 BFGS: 246 15:41:57 -461.501731 72.016521 BFGS: 247 15:41:57 -463.140265 70.325428 BFGS: 248 15:41:57 -464.737289 68.772140 BFGS: 249 15:41:57 -466.275244 67.348749 BFGS: 250 15:41:57 -467.772076 66.024594 BFGS: 251 15:41:57 -469.233090 64.756867 BFGS: 252 15:41:57 -470.679399 63.511738 BFGS: 253 15:41:57 -472.119107 62.244919 BFGS: 254 15:41:57 -473.567215 60.937390 BFGS: 255 15:41:57 -475.022100 59.612874 BFGS: 256 15:41:57 -476.490838 58.263323 BFGS: 257 15:41:57 -477.970070 56.929875 BFGS: 258 15:41:58 -479.477096 55.497043 BFGS: 259 15:41:58 -480.821163 54.894191 BFGS: 260 15:41:58 -482.268115 53.823914 BFGS: 261 15:41:58 -483.701763 52.827752 BFGS: 262 15:41:58 -485.125903 51.873321 BFGS: 263 15:41:58 -486.541346 50.951208 BFGS: 264 15:41:58 -487.949674 50.058524 BFGS: 265 15:41:58 -489.352793 49.189821 BFGS: 266 15:41:58 -490.749471 48.344901 BFGS: 267 15:41:58 -492.141389 47.520554 BFGS: 268 15:41:58 -493.525995 46.715084 BFGS: 269 15:41:58 -494.905815 45.925979 BFGS: 270 15:41:58 -496.278138 45.154837 BFGS: 271 15:41:58 -497.643130 44.397508 BFGS: 272 15:41:58 -499.000755 43.651567 BFGS: 273 15:41:58 -500.350553 42.923267 BFGS: 274 15:41:58 -501.691993 42.206570 BFGS: 275 15:41:58 -503.026634 41.500896 BFGS: 276 15:41:58 -504.355702 40.797712 BFGS: 277 15:41:58 -505.677355 40.109742 BFGS: 278 15:41:58 -506.994180 39.430411 BFGS: 279 15:41:58 -508.304605 38.760223 BFGS: 280 15:41:58 -509.614073 38.093307 BFGS: 281 15:41:58 -510.918403 37.440309 BFGS: 282 15:41:58 -512.222565 36.791300 BFGS: 283 15:41:58 -513.523412 36.157490 BFGS: 284 15:41:58 -514.828538 35.525570 BFGS: 285 15:41:58 -516.130947 34.906628 BFGS: 286 15:41:58 -517.440065 34.286944 BFGS: 287 15:41:58 -518.748193 33.677594 BFGS: 288 15:41:58 -520.059385 33.075512 BFGS: 289 15:41:58 -521.372323 32.479473 BFGS: 290 15:41:58 -522.687673 31.890307 BFGS: 291 15:41:58 -524.003721 31.311253 BFGS: 292 15:41:58 -525.324749 30.732182 BFGS: 293 15:41:58 -526.647681 30.166135 BFGS: 294 15:41:58 -527.968164 29.608116 BFGS: 295 15:41:59 -529.289244 29.056232 BFGS: 296 15:41:59 -530.604805 28.523603 BFGS: 297 15:41:59 -531.930027 28.189851 BFGS: 298 15:41:59 -533.241772 28.244807 BFGS: 299 15:41:59 -534.573508 28.328393 BFGS: 300 15:41:59 -535.884002 28.455374 BFGS: 301 15:41:59 -537.220807 28.610803 BFGS: 302 15:41:59 -538.537325 28.801156 BFGS: 303 15:41:59 -539.878096 29.025604 BFGS: 304 15:41:59 -541.205434 29.274243 BFGS: 305 15:41:59 -542.552862 29.552021 BFGS: 306 15:41:59 -543.898234 29.843124 BFGS: 307 15:41:59 -545.261506 30.153305 BFGS: 308 15:41:59 -546.629580 30.472688 BFGS: 309 15:41:59 -548.012764 30.807409 BFGS: 310 15:41:59 -549.403932 31.145492 BFGS: 311 15:41:59 -550.804414 31.508863 BFGS: 312 15:41:59 -552.202554 31.906815 BFGS: 313 15:41:59 -553.609910 32.354871 BFGS: 314 15:41:59 -555.008855 32.861454 BFGS: 315 15:41:59 -556.421770 33.418456 BFGS: 316 15:41:59 -557.820575 34.064504 BFGS: 317 15:41:59 -559.247159 34.687749 BFGS: 318 15:41:59 -560.669969 35.446529 BFGS: 319 15:41:59 -562.135254 36.054496 BFGS: 320 15:41:59 -563.605287 36.870698 BFGS: 321 15:41:59 -565.112079 37.451389 BFGS: 322 15:41:59 -566.619774 38.260135 BFGS: 323 15:41:59 -568.129993 39.082782 BFGS: 324 15:41:59 -569.705060 39.437305 BFGS: 325 15:41:59 -571.419673 40.138909 BFGS: 326 15:41:59 -573.274312 40.661526 BFGS: 327 15:41:59 -575.233669 41.110283 BFGS: 328 15:42:00 -577.243933 41.585287 BFGS: 329 15:42:00 -579.293886 42.006485 BFGS: 330 15:42:00 -581.412570 42.423928 BFGS: 331 15:42:00 -583.544000 42.773847 BFGS: 332 15:42:00 -585.785282 43.087903 BFGS: 333 15:42:00 -588.069713 43.295606 BFGS: 334 15:42:00 -590.449862 43.446060 BFGS: 335 15:42:00 -592.887926 43.489239 BFGS: 336 15:42:00 -595.407311 43.472353 BFGS: 337 15:42:00 -597.992146 43.347234 BFGS: 338 15:42:00 -600.659959 43.163978 BFGS: 339 15:42:00 -603.395311 42.873396 BFGS: 340 15:42:00 -606.197874 42.551287 BFGS: 341 15:42:00 -609.073546 42.119387 BFGS: 342 15:42:00 -611.999136 41.698380 BFGS: 343 15:42:00 -614.993480 41.155612 BFGS: 344 15:42:00 -618.022969 40.685399 BFGS: 345 15:42:00 -621.111219 40.053372 BFGS: 346 15:42:00 -624.219028 39.602039 BFGS: 347 15:42:00 -627.367080 38.892467 BFGS: 348 15:42:00 -630.527560 39.015142 BFGS: 349 15:42:00 -633.706198 38.810657 BFGS: 350 15:42:00 -636.886591 38.800576 BFGS: 351 15:42:00 -640.082816 38.390448 BFGS: 352 15:42:00 -643.282662 38.111638 BFGS: 353 15:42:00 -646.499008 37.535624 BFGS: 354 15:42:00 -649.763874 36.979181 BFGS: 355 15:42:00 -653.061059 36.199465 BFGS: 356 15:42:00 -656.458797 35.408588 BFGS: 357 15:42:00 -659.919562 34.404951 BFGS: 358 15:42:00 -663.570552 33.792849 BFGS: 359 15:42:01 -667.306482 33.286988 BFGS: 360 15:42:01 -671.147522 32.689683 BFGS: 361 15:42:01 -675.007909 32.054733 BFGS: 362 15:42:01 -678.894533 31.306280 BFGS: 363 15:42:01 -682.838664 32.013098 BFGS: 364 15:42:01 -686.840122 33.394950 BFGS: 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BFGS: 710 15:42:15 -904.678434 9.254600 BFGS: 711 15:42:15 -904.919320 9.479063 BFGS: 712 15:42:15 -905.163297 9.775380 BFGS: 713 15:42:15 -905.392255 9.974928 BFGS: 714 15:42:15 -905.625089 10.185109 BFGS: 715 15:42:15 -905.839250 10.373302 BFGS: 716 15:42:15 -906.056022 10.569709 BFGS: 717 15:42:15 -906.249770 10.747779 BFGS: 718 15:42:15 -906.434822 11.022718 BFGS: 719 15:42:15 -906.611136 11.183781 BFGS: 720 15:42:15 -906.772110 11.583858 BFGS: 721 15:42:15 -906.955350 11.779345 BFGS: 722 15:42:15 -907.137192 12.035695 BFGS: 723 15:42:15 -907.352422 12.365665 BFGS: 724 15:42:15 -907.585101 12.267140 BFGS: 725 15:42:15 -907.818115 12.762538 BFGS: 726 15:42:15 -908.024014 12.382351 BFGS: 727 15:42:15 -908.216776 12.724070 BFGS: 728 15:42:15 -908.394380 12.862780 BFGS: 729 15:42:15 -908.545447 12.895662 BFGS: 730 15:42:15 -908.701722 13.120046 BFGS: 731 15:42:15 -908.840597 13.161059 BFGS: 732 15:42:15 -908.983244 13.291340 BFGS: 733 15:42:15 -909.121505 13.292134 BFGS: 734 15:42:16 -909.261496 13.319108 BFGS: 735 15:42:16 -909.402587 13.286910 BFGS: 736 15:42:16 -909.545530 13.242310 BFGS: 737 15:42:16 -909.689878 13.176101 BFGS: 738 15:42:16 -909.834169 13.095963 BFGS: 739 15:42:16 -909.977623 13.012389 BFGS: 740 15:42:16 -910.121555 12.946764 BFGS: 741 15:42:16 -910.264887 13.224107 BFGS: 742 15:42:16 -910.407494 13.492872 BFGS: 743 15:42:16 -910.549595 13.754965 BFGS: 744 15:42:16 -910.689977 14.005535 BFGS: 745 15:42:16 -910.829656 14.247150 BFGS: 746 15:42:16 -910.967262 14.481895 BFGS: 747 15:42:16 -911.105638 14.704007 BFGS: 748 15:42:16 -911.244099 14.910502 BFGS: 749 15:42:16 -911.380229 15.113622 BFGS: 750 15:42:16 -911.512913 15.304289 BFGS: 751 15:42:16 -911.645806 15.474722 BFGS: 752 15:42:16 -911.775018 15.642488 BFGS: 753 15:42:16 -911.905339 15.791628 BFGS: 754 15:42:16 -912.031702 15.928462 BFGS: 755 15:42:16 -912.162331 16.056633 BFGS: 756 15:42:16 -912.286492 16.179732 BFGS: 757 15:42:16 -912.416333 16.444286 BFGS: 758 15:42:16 -912.542914 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-982.269766 3.143207 BFGS: 9977 15:49:33 -982.269766 3.143207 BFGS: 9978 15:49:33 -982.269766 3.143207 BFGS: 9979 15:49:33 -982.269766 3.143207 BFGS: 9980 15:49:33 -982.269766 3.143207 BFGS: 9981 15:49:33 -982.269766 3.143207 BFGS: 9982 15:49:33 -982.269766 3.143207 BFGS: 9983 15:49:33 -982.269766 3.143207 BFGS: 9984 15:49:33 -982.269766 3.143207 BFGS: 9985 15:49:33 -982.269766 3.143207 BFGS: 9986 15:49:33 -982.269766 3.143207 BFGS: 9987 15:49:33 -982.269766 3.143207 BFGS: 9988 15:49:33 -982.269766 3.143207 BFGS: 9989 15:49:33 -982.269766 3.143207 BFGS: 9990 15:49:33 -982.269766 3.143207 BFGS: 9991 15:49:33 -982.269766 3.143207 BFGS: 9992 15:49:33 -982.269766 3.143207 BFGS: 9993 15:49:33 -982.269766 3.143207 BFGS: 9994 15:49:33 -982.269766 3.143207 BFGS: 9995 15:49:33 -982.269766 3.143207 BFGS: 9996 15:49:33 -982.269766 3.143207 BFGS: 9997 15:49:33 -982.269766 3.143207 BFGS: 9998 15:49:33 -982.269766 3.143207 BFGS: 9999 15:49:33 -982.269766 3.143207 BFGS: 10000 15:49:34 -982.269766 3.143207 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.3944161701998015 eV/Angstrom Maximum stress component: 0.2567317381530628 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'] basis = [[0.22436574 0.98335179 0.34290262] [0.77563426 0.01664821 0.65709738] [0.11917961 0.91319363 0.72260441] [0.88082039 0.08680637 0.27739559] [0.91222934 0.77585948 0.48118613] [0.08777066 0.22414052 0.51881387] [0.94994394 0.46509431 0.68900642] [0.05005606 0.53490569 0.31099358] [0.98259125 0.15551637 0.8977057 ] [0.01740875 0.84448363 0.1022943 ] [0.32842139 0.04997396 0.96684683] [0.67157861 0.95002604 0.03315317] [0.15693453 0.60253682 0.93216535] [0.84306547 0.39746318 0.06783465] [0.1905363 0.29464598 0.13766815] [0.8094637 0.70535402 0.86233185] [0.36318512 0.73935227 0.17158819] [0.63681488 0.26064773 0.82841181] [0.46448199 0.80725871 0.79408154] [0.53551801 0.19274129 0.20591846] [0.39698649 0.43153169 0.37671291] [0.60301351 0.56846831 0.62328709] [0.43192276 0.1190473 0.58890946] [0.56807724 0.8809527 0.41109054] [0.25900685 0.67271952 0.55058932] [0.74099315 0.32728048 0.44941068] [0.29516606 0.36252221 0.7598792 ] [0.70483394 0.63747779 0.2401208 ]] cellpar = Cell([[5.398695675767986, 0.049190515951598006, -0.11108961502361422], [-0.450809045680438, 6.094150782059497, -0.3482052140892461], [0.4961674661547275, 1.348905826281463, 5.22489474534778]]) forces = [[ 0.84515681 -0.08275365 3.17557675] [-0.84515681 0.08275365 -3.17557675] [ 2.81368574 0.30619523 2.23087674] [-2.81368574 -0.30619523 -2.23087674] [ 0.8794201 0.49750478 1.74034588] [-0.8794201 -0.49750478 -1.74034588] [-0.20915989 1.66625953 0.60693598] [ 0.20915989 -1.66625953 -0.60693598] [ 1.9341898 -0.77626924 -0.83397202] [-1.9341898 0.77626924 0.83397202] [-4.2099714 0.8347841 -3.05726548] [ 4.2099714 -0.8347841 3.05726548] [ 0.15568762 -0.9387558 -1.79293376] [-0.15568762 0.9387558 1.79293376] [ 2.00289052 -0.02052947 -1.32121472] [-2.00289052 0.02052947 1.32121472] [-1.49883723 -1.10979026 -1.51813446] [ 1.49883723 1.10979026 1.51813446] [ 2.47320669 0.75027917 -0.00739822] [-2.47320669 -0.75027917 0.00739822] [ 0.10812228 -0.65737995 2.74486524] [-0.10812228 0.65737995 -2.74486524] [-2.61221793 0.69132279 -4.39441617] [ 2.61221793 -0.69132279 4.39441617] [-2.02755688 0.02218227 -1.03600891] [ 2.02755688 -0.02218227 1.03600891] [-0.66817467 0.67085339 0.97851945] [ 0.66817467 -0.67085339 -0.97851945]] stress = [ 0.0468539 0.08622046 0.25673174 -0.02065304 0.02738378 0.0051761 ] energy per atom = -35.08106305488954 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0