element(s): ['S'] AFLOW prototype label: A_hP18_143_6d Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.9987', '0.48694846', '0.4402226', '0.55927412', '0.93389296', '0.57133261', '0.64134763', '0.21791859', '0.39658762', '0.32772842', '0.46316615', '0.45274589', '0.375669', '0.82080451', '0.79046428', '0.95552937', '0.44982258', '0.1023207', '0.2494633', '0.12839522'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S'] representative atom coordinates = [[0.4402226 0.55927412 0.93389296] [0.57133261 0.64134763 0.21791859] [0.39658762 0.32772842 0.46316615] [0.45274589 0.375669 0.82080451] [0.79046428 0.95552937 0.44982258] [0.1023207 0.2494633 0.12839522]] spacegroup = 143 cell = [[10.9987, 0, 0], [-5.49935, 9.5251536086039, 0], [0, 0, 5.3558]] ========================================= Step Time Energy fmax BFGS: 0 15:29:03 -97.812580 18.906809 BFGS: 1 15:29:03 -105.630160 5.013337 BFGS: 2 15:29:03 -107.274221 3.106216 BFGS: 3 15:29:03 -108.118326 3.301812 BFGS: 4 15:29:03 -108.977333 3.841648 BFGS: 5 15:29:03 -109.858568 4.325018 BFGS: 6 15:29:03 -110.831372 4.663722 BFGS: 7 15:29:03 -111.882578 4.919908 BFGS: 8 15:29:03 -113.054045 5.124691 BFGS: 9 15:29:03 -114.226939 5.338723 BFGS: 10 15:29:03 -115.404727 5.806324 BFGS: 11 15:29:03 -116.614123 6.788912 BFGS: 12 15:29:03 -117.875115 7.716735 BFGS: 13 15:29:03 -119.212817 8.552347 BFGS: 14 15:29:03 -120.654209 9.272949 BFGS: 15 15:29:03 -122.239742 9.862644 BFGS: 16 15:29:03 -124.010303 10.324108 BFGS: 17 15:29:03 -126.012194 10.670134 BFGS: 18 15:29:03 -128.285904 10.917144 BFGS: 19 15:29:03 -130.870642 11.070651 BFGS: 20 15:29:03 -133.783455 11.093042 BFGS: 21 15:29:03 -136.987505 10.914199 BFGS: 22 15:29:03 -140.366918 10.432134 BFGS: 23 15:29:03 -143.752914 9.813598 BFGS: 24 15:29:03 -147.093353 9.907451 BFGS: 25 15:29:03 -150.591429 10.278056 BFGS: 26 15:29:03 -153.982930 10.612078 BFGS: 27 15:29:03 -157.213680 10.923883 BFGS: 28 15:29:03 -160.241279 13.217344 BFGS: 29 15:29:03 -163.055345 17.079299 BFGS: 30 15:29:03 -165.664066 20.791146 BFGS: 31 15:29:03 -168.085446 24.178660 BFGS: 32 15:29:03 -170.340863 27.179686 BFGS: 33 15:29:03 -172.457841 29.823234 BFGS: 34 15:29:03 -174.465171 32.167750 BFGS: 35 15:29:03 -176.379775 34.244072 BFGS: 36 15:29:03 -178.210568 36.065177 BFGS: 37 15:29:03 -179.966149 37.632056 BFGS: 38 15:29:03 -181.659185 38.958482 BFGS: 39 15:29:03 -183.308188 40.083040 BFGS: 40 15:29:03 -184.932963 41.028763 BFGS: 41 15:29:03 -186.543229 41.828167 BFGS: 42 15:29:03 -188.143481 42.488429 BFGS: 43 15:29:03 -189.734471 43.017967 BFGS: 44 15:29:03 -191.314983 43.419891 BFGS: 45 15:29:03 -192.882562 43.702143 BFGS: 46 15:29:03 -194.436133 43.869212 BFGS: 47 15:29:03 -195.976366 43.919954 BFGS: 48 15:29:03 -197.505413 43.864160 BFGS: 49 15:29:03 -199.029994 43.693817 BFGS: 50 15:29:03 -200.555424 43.412984 BFGS: 51 15:29:03 -202.084889 43.023825 BFGS: 52 15:29:03 -203.620533 42.533024 BFGS: 53 15:29:03 -205.160742 41.950141 BFGS: 54 15:29:03 -206.703086 41.302234 BFGS: 55 15:29:03 -208.244574 40.597818 BFGS: 56 15:29:03 -209.783650 39.869639 BFGS: 57 15:29:03 -211.320395 39.114781 BFGS: 58 15:29:03 -212.852348 38.369824 BFGS: 59 15:29:03 -214.384232 37.584041 BFGS: 60 15:29:03 -215.912908 36.828612 BFGS: 61 15:29:03 -217.444709 36.006813 BFGS: 62 15:29:03 -218.975075 35.190852 BFGS: 63 15:29:03 -220.508126 34.342204 BFGS: 64 15:29:03 -222.042729 33.465365 BFGS: 65 15:29:03 -223.579050 32.574738 BFGS: 66 15:29:03 -225.117925 31.637766 BFGS: 67 15:29:03 -226.658591 30.680881 BFGS: 68 15:29:04 -228.203474 30.679915 BFGS: 69 15:29:04 -229.746043 30.847807 BFGS: 70 15:29:04 -231.291854 31.111630 BFGS: 71 15:29:04 -232.834803 31.228093 BFGS: 72 15:29:04 -234.375242 31.427054 BFGS: 73 15:29:04 -235.903256 31.431444 BFGS: 74 15:29:04 -237.421680 31.519225 BFGS: 75 15:29:04 -238.917091 31.336701 BFGS: 76 15:29:04 -240.394738 31.292626 BFGS: 77 15:29:04 -241.836582 30.889586 BFGS: 78 15:29:04 -243.253472 30.948341 BFGS: 79 15:29:04 -244.633565 32.127187 BFGS: 80 15:29:04 -245.997278 33.413056 BFGS: 81 15:29:04 -247.330675 34.460713 BFGS: 82 15:29:04 -248.654854 35.432827 BFGS: 83 15:29:04 -249.967857 36.388605 BFGS: 84 15:29:04 -251.281334 37.053165 BFGS: 85 15:29:04 -252.608085 37.913695 BFGS: 86 15:29:04 -253.947520 38.344160 BFGS: 87 15:29:04 -255.319667 39.000344 BFGS: 88 15:29:04 -256.721740 39.325540 BFGS: 89 15:29:04 -258.165775 39.676610 BFGS: 90 15:29:04 -259.629741 39.918721 BFGS: 91 15:29:04 -261.196855 39.936461 BFGS: 92 15:29:04 -262.949419 39.798254 BFGS: 93 15:29:04 -264.979354 39.249224 BFGS: 94 15:29:04 -267.216385 38.393544 BFGS: 95 15:29:04 -269.343008 37.557576 BFGS: 96 15:29:04 -272.123037 36.169098 BFGS: 97 15:29:04 -275.201770 34.143998 BFGS: 98 15:29:04 -278.636943 32.154405 BFGS: 99 15:29:04 -282.253393 29.677726 BFGS: 100 15:29:04 -286.112841 27.515033 BFGS: 101 15:29:04 -290.186156 24.946544 BFGS: 102 15:29:04 -294.465786 26.515712 BFGS: 103 15:29:04 -298.551254 28.568256 BFGS: 104 15:29:04 -302.760083 27.182828 BFGS: 105 15:29:04 -306.850013 26.916658 BFGS: 106 15:29:04 -310.605797 26.773010 BFGS: 107 15:29:04 -313.776890 26.625259 BFGS: 108 15:29:04 -316.449599 26.486500 BFGS: 109 15:29:04 -318.783969 26.502357 BFGS: 110 15:29:04 -320.929024 26.593592 BFGS: 111 15:29:04 -322.980470 26.764882 BFGS: 112 15:29:04 -324.999806 26.990960 BFGS: 113 15:29:04 -327.016190 27.287692 BFGS: 114 15:29:04 -329.035503 27.699600 BFGS: 115 15:29:04 -331.059625 28.217995 BFGS: 116 15:29:04 -333.092609 28.870075 BFGS: 117 15:29:04 -335.136931 29.652803 BFGS: 118 15:29:04 -337.187209 30.605777 BFGS: 119 15:29:04 -339.247613 31.719135 BFGS: 120 15:29:04 -341.311466 33.022009 BFGS: 121 15:29:05 -343.380589 34.496677 BFGS: 122 15:29:05 -345.442900 36.173816 BFGS: 123 15:29:05 -347.380988 37.893906 BFGS: 124 15:29:05 -349.115096 39.564420 BFGS: 125 15:29:05 -350.671358 41.116916 BFGS: 126 15:29:05 -352.061270 42.512790 BFGS: 127 15:29:05 -353.345394 43.749944 BFGS: 128 15:29:05 -354.529563 44.837164 BFGS: 129 15:29:05 -355.681510 45.779794 BFGS: 130 15:29:05 -356.789338 46.595496 BFGS: 131 15:29:05 -357.885482 47.265290 BFGS: 132 15:29:05 -358.971383 47.846366 BFGS: 133 15:29:05 -360.045229 48.267489 BFGS: 134 15:29:05 -361.118900 48.622425 BFGS: 135 15:29:05 -362.181079 48.807753 BFGS: 136 15:29:05 -363.246072 48.939638 BFGS: 137 15:29:05 -364.293854 48.890814 BFGS: 138 15:29:05 -365.349231 48.807585 BFGS: 139 15:29:05 -366.384698 48.504115 BFGS: 140 15:29:05 -367.438230 48.187319 BFGS: 141 15:29:05 -368.467138 47.620384 BFGS: 142 15:29:05 -369.525542 47.072442 BFGS: 143 15:29:05 -370.562227 46.230352 BFGS: 144 15:29:05 -371.647301 45.388405 BFGS: 145 15:29:05 -372.716311 44.266609 BFGS: 146 15:29:05 -373.856321 43.071463 BFGS: 147 15:29:05 -374.999176 41.620445 BFGS: 148 15:29:05 -376.240291 39.994824 BFGS: 149 15:29:05 -377.522451 38.091251 BFGS: 150 15:29:05 -378.960511 35.838218 BFGS: 151 15:29:05 -380.484076 33.267298 BFGS: 152 15:29:05 -382.274952 30.033220 BFGS: 153 15:29:05 -384.264622 27.975622 BFGS: 154 15:29:05 -386.801931 27.300343 BFGS: 155 15:29:05 -389.253909 25.840611 BFGS: 156 15:29:06 -391.677614 24.333441 BFGS: 157 15:29:06 -394.326840 23.158666 BFGS: 158 15:29:06 -396.752058 21.819151 BFGS: 159 15:29:06 -399.261546 18.943510 BFGS: 160 15:29:06 -401.756725 17.110742 BFGS: 161 15:29:06 -403.567643 15.026878 BFGS: 162 15:29:06 -405.487411 15.520153 BFGS: 163 15:29:06 -407.305969 15.909357 BFGS: 164 15:29:06 -409.199802 16.311729 BFGS: 165 15:29:06 -411.084901 16.500535 BFGS: 166 15:29:06 -412.992023 16.513162 BFGS: 167 15:29:06 -414.863664 16.241593 BFGS: 168 15:29:06 -416.679547 15.738135 BFGS: 169 15:29:06 -418.404777 15.063085 BFGS: 170 15:29:06 -420.021905 14.375189 BFGS: 171 15:29:06 -421.538916 13.823952 BFGS: 172 15:29:06 -422.961454 13.504189 BFGS: 173 15:29:06 -424.316241 13.473269 BFGS: 174 15:29:06 -425.616283 13.685867 BFGS: 175 15:29:06 -426.874301 14.076892 BFGS: 176 15:29:06 -428.096077 14.574099 BFGS: 177 15:29:06 -429.258090 15.084177 BFGS: 178 15:29:06 -430.357045 15.535921 BFGS: 179 15:29:06 -431.390349 15.906371 BFGS: 180 15:29:06 -432.419721 16.129166 BFGS: 181 15:29:06 -433.586609 16.354399 BFGS: 182 15:29:06 -435.078058 16.666296 BFGS: 183 15:29:06 -436.918307 17.116561 BFGS: 184 15:29:06 -438.999989 18.913533 BFGS: 185 15:29:06 -441.182170 20.569262 BFGS: 186 15:29:06 -443.387070 22.010975 BFGS: 187 15:29:06 -445.568739 23.178228 BFGS: 188 15:29:06 -447.706144 24.033210 BFGS: 189 15:29:06 -449.800023 24.577841 BFGS: 190 15:29:07 -451.887801 24.848169 BFGS: 191 15:29:07 -454.032105 24.836951 BFGS: 192 15:29:07 -456.304014 25.264034 BFGS: 193 15:29:07 -458.746011 27.306337 BFGS: 194 15:29:07 -461.375218 28.938939 BFGS: 195 15:29:07 -464.167583 30.406069 BFGS: 196 15:29:07 -467.101996 31.439824 BFGS: 197 15:29:07 -470.131293 32.540944 BFGS: 198 15:29:07 -473.242482 33.066935 BFGS: 199 15:29:07 -476.393444 33.876402 BFGS: 200 15:29:07 -479.605858 34.073928 BFGS: 201 15:29:07 -482.859468 34.517315 BFGS: 202 15:29:07 -486.191220 34.570294 BFGS: 203 15:29:07 -489.602988 34.726692 BFGS: 204 15:29:07 -493.140338 34.688556 BFGS: 205 15:29:07 -496.825656 34.718926 BFGS: 206 15:29:07 -500.747316 34.711880 BFGS: 207 15:29:07 -504.874781 34.903589 BFGS: 208 15:29:07 -509.126904 35.319592 BFGS: 209 15:29:07 -513.395496 36.088936 BFGS: 210 15:29:07 -517.585993 37.153908 BFGS: 211 15:29:07 -521.691973 38.410321 BFGS: 212 15:29:07 -525.674059 39.714358 BFGS: 213 15:29:07 -529.585493 41.017209 BFGS: 214 15:29:07 -533.476177 42.205307 BFGS: 215 15:29:07 -537.358056 43.285821 BFGS: 216 15:29:07 -541.258419 44.112628 BFGS: 217 15:29:07 -545.158869 44.750539 BFGS: 218 15:29:07 -549.097316 44.907537 BFGS: 219 15:29:07 -553.038439 44.845502 BFGS: 220 15:29:08 -557.098852 43.809457 BFGS: 221 15:29:08 -561.189389 42.639705 BFGS: 222 15:29:08 -565.674287 39.379241 BFGS: 223 15:29:08 -570.444430 36.093722 BFGS: 224 15:29:08 -576.627157 34.179323 BFGS: 225 15:29:08 -580.203703 35.116171 BFGS: 226 15:29:08 -583.758228 35.292658 BFGS: 227 15:29:08 -587.213333 35.909196 BFGS: 228 15:29:08 -590.467919 35.441090 BFGS: 229 15:29:08 -593.692271 35.330971 BFGS: 230 15:29:08 -596.614500 34.479028 BFGS: 231 15:29:08 -599.326608 33.722032 BFGS: 232 15:29:08 -601.696654 32.557051 BFGS: 233 15:29:08 -603.683194 31.507360 BFGS: 234 15:29:08 -605.206317 30.396601 BFGS: 235 15:29:08 -606.379515 29.569924 BFGS: 236 15:29:08 -607.346334 28.811609 BFGS: 237 15:29:08 -608.354588 28.341934 BFGS: 238 15:29:08 -609.649959 27.788306 BFGS: 239 15:29:08 -611.398111 27.547826 BFGS: 240 15:29:08 -612.678872 27.634730 BFGS: 241 15:29:08 -613.974751 29.262223 BFGS: 242 15:29:08 -615.198893 31.159123 BFGS: 243 15:29:08 -616.286660 32.591600 BFGS: 244 15:29:08 -617.254475 32.206807 BFGS: 245 15:29:08 -618.240589 30.731716 BFGS: 246 15:29:09 -619.493679 28.749994 BFGS: 247 15:29:09 -622.599482 25.070662 BFGS: 248 15:29:09 -626.672752 25.003110 BFGS: 249 15:29:09 -631.366624 23.189968 BFGS: 250 15:29:09 -634.920271 21.201718 BFGS: 251 15:29:09 -636.800630 22.473056 BFGS: 252 15:29:09 -637.201791 23.357652 BFGS: 253 15:29:09 -637.405114 23.746253 BFGS: 254 15:29:09 -637.799092 23.790555 BFGS: 255 15:29:09 -638.332902 23.511318 BFGS: 256 15:29:09 -639.531592 21.701530 BFGS: 257 15:29:09 -641.484886 18.630808 BFGS: 258 15:29:09 -643.827114 15.512741 BFGS: 259 15:29:09 -646.463282 14.346351 BFGS: 260 15:29:09 -648.241853 13.442439 BFGS: 261 15:29:09 -649.016960 13.659942 BFGS: 262 15:29:09 -649.403885 13.158639 BFGS: 263 15:29:09 -649.636881 12.550847 BFGS: 264 15:29:09 -649.947325 11.388290 BFGS: 265 15:29:09 -650.362584 10.619217 BFGS: 266 15:29:09 -650.778058 9.309743 BFGS: 267 15:29:09 -651.022803 9.013536 BFGS: 268 15:29:09 -651.123180 8.718286 BFGS: 269 15:29:09 -651.175823 8.888166 BFGS: 270 15:29:10 -651.222388 9.071996 BFGS: 271 15:29:10 -651.259182 9.195625 BFGS: 272 15:29:10 -651.297514 9.399244 BFGS: 273 15:29:10 -651.355183 9.592980 BFGS: 274 15:29:10 -651.470209 9.918902 BFGS: 275 15:29:10 -651.684136 10.220781 BFGS: 276 15:29:10 -651.977130 10.354863 BFGS: 277 15:29:10 -652.205235 10.012943 BFGS: 278 15:29:10 -652.290107 9.557534 BFGS: 279 15:29:10 -652.302811 9.354892 BFGS: 280 15:29:10 -652.306565 9.303525 BFGS: 281 15:29:10 -652.308974 9.232958 BFGS: 282 15:29:10 -652.309733 9.222921 BFGS: 283 15:29:10 -652.314254 9.165723 BFGS: 284 15:29:10 -652.321902 9.100855 BFGS: 285 15:29:10 -652.342445 8.967580 BFGS: 286 15:29:10 -652.390500 8.728250 BFGS: 287 15:29:10 -652.510574 8.244238 BFGS: 288 15:29:10 -652.788588 7.304178 BFGS: 289 15:29:10 -653.350485 5.690415 BFGS: 290 15:29:10 -654.144169 4.711096 BFGS: 291 15:29:10 -654.716822 2.492188 BFGS: 292 15:29:10 -654.883437 0.644862 BFGS: 293 15:29:10 -654.897884 0.091220 BFGS: 294 15:29:11 -654.898278 0.032222 BFGS: 295 15:29:11 -654.898296 0.008609 BFGS: 296 15:29:11 -654.898298 0.002752 BFGS: 297 15:29:11 -654.898298 0.000857 BFGS: 298 15:29:11 -654.898298 0.000273 BFGS: 299 15:29:11 -654.898298 0.000045 BFGS: 300 15:29:11 -654.898298 0.000010 BFGS: 301 15:29:11 -654.898298 0.000003 BFGS: 302 15:29:11 -654.898298 0.000001 BFGS: 303 15:29:11 -654.898298 0.000000 BFGS: 304 15:29:11 -654.898298 0.000000 BFGS: 305 15:29:11 -654.898298 0.000000 BFGS: 306 15:29:11 -654.898298 0.000000 Minimization converged after 306 steps. Maximum force component: 7.79547058290017e-09 eV/Angstrom Maximum stress component: 6.959871211447516e-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'] basis = [[0.22222222 0.44444444 0.919 ] [0.55555556 0.77777778 0.919 ] [0.22222222 0.77777778 0.919 ] [0.77777778 0.55555556 0.419 ] [0.44444444 0.22222222 0.419 ] [0.77777778 0.22222222 0.419 ] [0.44444444 0.55555556 0.419 ] [0.44444444 0.88888889 0.419 ] [0.11111111 0.55555556 0.419 ] [0.55555556 0.44444444 0.919 ] [0.55555556 0.11111111 0.919 ] [0.88888889 0.44444444 0.919 ] [0.77777778 0.88888889 0.419 ] [0.11111111 0.88888889 0.419 ] [0.11111111 0.22222222 0.419 ] [0.22222222 0.11111111 0.919 ] [0.88888889 0.11111111 0.919 ] [0.88888889 0.77777778 0.919 ]] cellpar = Cell([[6.127156751900052, -1.1165778041320157e-10, 3.48203487541261e-37], [-3.063578375853328, 5.306273400170541, 2.9856549040780094e-37], [1.5007159137328171e-37, 3.9038618222922677e-35, 3.3352682233273616]]) forces = [[-1.78824702e-09 3.88287540e-09 2.53906979e-09] [-2.46854522e-09 -3.49010504e-09 2.53906979e-09] [ 4.25679224e-09 -3.92770352e-10 2.53906979e-09] [-2.56131369e-09 2.75917278e-09 6.30607445e-09] [-1.10885688e-09 -3.59774911e-09 6.30607445e-09] [ 3.67017056e-09 8.38576329e-10 6.30607445e-09] [ 3.74541938e-09 1.22658344e-09 -6.94060646e-09] [-2.93496211e-09 2.63033661e-09 -6.94060646e-09] [-8.10457266e-10 -3.85692005e-09 -6.94060646e-09] [-5.19522041e-09 -5.86394684e-09 -4.47832885e-09] [ 7.67593713e-09 -1.56721943e-09 -4.47832885e-09] [-2.48071673e-09 7.43116627e-09 -4.47832885e-09] [-3.51284680e-09 -4.17849437e-09 5.13248367e-10] [ 5.37510568e-09 -9.52967383e-10 5.13248367e-10] [-1.86225888e-09 5.13146176e-09 5.13248367e-10] [-4.54893051e-10 7.79547058e-09 2.06054172e-09] [-6.52362903e-09 -4.29168423e-09 2.06054172e-09] [ 6.97852208e-09 -3.50378635e-09 2.06054172e-09]] stress = [-6.81656900e-13 -6.81656900e-13 -6.95987121e-10 -1.48579465e-32 -2.72154557e-43 -1.13064327e-28] energy per atom = -36.38323877963513 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hP18_143_6d, while relaxed is A_hP2_194_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.