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 14:36:06 -97.812580 18.9068 BFGS: 1 14:36:06 -105.630160 5.0133 BFGS: 2 14:36:06 -107.274221 3.1062 BFGS: 3 14:36:06 -108.118326 3.3018 BFGS: 4 14:36:06 -108.977333 3.8416 BFGS: 5 14:36:06 -109.858568 4.3250 BFGS: 6 14:36:06 -110.831372 4.6637 BFGS: 7 14:36:06 -111.882578 4.9199 BFGS: 8 14:36:06 -113.054045 5.1247 BFGS: 9 14:36:06 -114.226939 5.3387 BFGS: 10 14:36:06 -115.404727 5.8063 BFGS: 11 14:36:06 -116.614123 6.7889 BFGS: 12 14:36:06 -117.875115 7.7167 BFGS: 13 14:36:06 -119.212817 8.5523 BFGS: 14 14:36:06 -120.654209 9.2729 BFGS: 15 14:36:06 -122.239742 9.8626 BFGS: 16 14:36:06 -124.010303 10.3241 BFGS: 17 14:36:06 -126.012194 10.6701 BFGS: 18 14:36:06 -128.285904 10.9171 BFGS: 19 14:36:06 -130.870642 11.0707 BFGS: 20 14:36:06 -133.783455 11.0930 BFGS: 21 14:36:06 -136.987505 10.9142 BFGS: 22 14:36:06 -140.366918 10.4321 BFGS: 23 14:36:06 -143.752914 9.8136 BFGS: 24 14:36:06 -147.093353 9.9075 BFGS: 25 14:36:06 -150.591429 10.2781 BFGS: 26 14:36:06 -153.982930 10.6121 BFGS: 27 14:36:06 -157.213680 10.9239 BFGS: 28 14:36:06 -160.241279 13.2173 BFGS: 29 14:36:06 -163.055345 17.0793 BFGS: 30 14:36:06 -165.664066 20.7911 BFGS: 31 14:36:06 -168.085446 24.1787 BFGS: 32 14:36:06 -170.340863 27.1797 BFGS: 33 14:36:06 -172.457841 29.8232 BFGS: 34 14:36:06 -174.465171 32.1678 BFGS: 35 14:36:06 -176.379775 34.2441 BFGS: 36 14:36:06 -178.210568 36.0652 BFGS: 37 14:36:06 -179.966149 37.6321 BFGS: 38 14:36:06 -181.659185 38.9585 BFGS: 39 14:36:06 -183.308188 40.0830 BFGS: 40 14:36:06 -184.932963 41.0288 BFGS: 41 14:36:06 -186.543229 41.8282 BFGS: 42 14:36:06 -188.143481 42.4884 BFGS: 43 14:36:06 -189.734471 43.0180 BFGS: 44 14:36:07 -191.314983 43.4199 BFGS: 45 14:36:07 -192.882562 43.7021 BFGS: 46 14:36:07 -194.436133 43.8692 BFGS: 47 14:36:07 -195.976366 43.9200 BFGS: 48 14:36:07 -197.505413 43.8642 BFGS: 49 14:36:07 -199.029994 43.6938 BFGS: 50 14:36:07 -200.555424 43.4130 BFGS: 51 14:36:07 -202.084889 43.0238 BFGS: 52 14:36:07 -203.620533 42.5330 BFGS: 53 14:36:07 -205.160742 41.9501 BFGS: 54 14:36:07 -206.703086 41.3022 BFGS: 55 14:36:07 -208.244574 40.5978 BFGS: 56 14:36:07 -209.783650 39.8696 BFGS: 57 14:36:07 -211.320395 39.1148 BFGS: 58 14:36:07 -212.852348 38.3698 BFGS: 59 14:36:07 -214.384232 37.5840 BFGS: 60 14:36:07 -215.912908 36.8286 BFGS: 61 14:36:07 -217.444709 36.0068 BFGS: 62 14:36:07 -218.975075 35.1909 BFGS: 63 14:36:07 -220.508126 34.3422 BFGS: 64 14:36:07 -222.042729 33.4654 BFGS: 65 14:36:07 -223.579050 32.5747 BFGS: 66 14:36:07 -225.117925 31.6378 BFGS: 67 14:36:07 -226.658591 30.6809 BFGS: 68 14:36:07 -228.203474 30.6799 BFGS: 69 14:36:07 -229.746043 30.8478 BFGS: 70 14:36:07 -231.291854 31.1116 BFGS: 71 14:36:07 -232.834803 31.2281 BFGS: 72 14:36:07 -234.375242 31.4271 BFGS: 73 14:36:07 -235.903256 31.4314 BFGS: 74 14:36:07 -237.421680 31.5192 BFGS: 75 14:36:07 -238.917091 31.3367 BFGS: 76 14:36:07 -240.394738 31.2926 BFGS: 77 14:36:07 -241.836582 30.8896 BFGS: 78 14:36:07 -243.253472 30.9483 BFGS: 79 14:36:07 -244.633565 32.1272 BFGS: 80 14:36:07 -245.997278 33.4131 BFGS: 81 14:36:07 -247.330675 34.4607 BFGS: 82 14:36:07 -248.654854 35.4328 BFGS: 83 14:36:07 -249.967857 36.3886 BFGS: 84 14:36:07 -251.281334 37.0532 BFGS: 85 14:36:07 -252.608085 37.9137 BFGS: 86 14:36:07 -253.947520 38.3442 BFGS: 87 14:36:07 -255.319667 39.0003 BFGS: 88 14:36:07 -256.721740 39.3255 BFGS: 89 14:36:07 -258.165775 39.6766 BFGS: 90 14:36:07 -259.629741 39.9187 BFGS: 91 14:36:07 -261.196855 39.9365 BFGS: 92 14:36:07 -262.949419 39.7983 BFGS: 93 14:36:07 -264.979354 39.2492 BFGS: 94 14:36:07 -267.216385 38.3935 BFGS: 95 14:36:07 -269.343008 37.5576 BFGS: 96 14:36:07 -272.123037 36.1691 BFGS: 97 14:36:07 -275.201770 34.1440 BFGS: 98 14:36:07 -278.636943 32.1544 BFGS: 99 14:36:07 -282.253393 29.6777 BFGS: 100 14:36:07 -286.112841 27.5150 BFGS: 101 14:36:07 -290.186156 24.9465 BFGS: 102 14:36:07 -294.465786 26.5157 BFGS: 103 14:36:08 -298.551254 28.5683 BFGS: 104 14:36:08 -302.760083 27.1828 BFGS: 105 14:36:08 -306.850013 26.9167 BFGS: 106 14:36:08 -310.605797 26.7730 BFGS: 107 14:36:08 -313.776890 26.6253 BFGS: 108 14:36:08 -316.449599 26.4865 BFGS: 109 14:36:08 -318.783969 26.5024 BFGS: 110 14:36:08 -320.929024 26.5936 BFGS: 111 14:36:08 -322.980470 26.7649 BFGS: 112 14:36:08 -324.999806 26.9910 BFGS: 113 14:36:08 -327.016190 27.2877 BFGS: 114 14:36:08 -329.035503 27.6996 BFGS: 115 14:36:08 -331.059625 28.2180 BFGS: 116 14:36:08 -333.092609 28.8701 BFGS: 117 14:36:08 -335.136931 29.6528 BFGS: 118 14:36:08 -337.187209 30.6058 BFGS: 119 14:36:08 -339.247613 31.7191 BFGS: 120 14:36:08 -341.311466 33.0220 BFGS: 121 14:36:08 -343.380589 34.4967 BFGS: 122 14:36:08 -345.442900 36.1738 BFGS: 123 14:36:08 -347.380988 37.8939 BFGS: 124 14:36:08 -349.115096 39.5644 BFGS: 125 14:36:08 -350.671358 41.1169 BFGS: 126 14:36:08 -352.061270 42.5128 BFGS: 127 14:36:08 -353.345394 43.7499 BFGS: 128 14:36:08 -354.529563 44.8372 BFGS: 129 14:36:08 -355.681510 45.7798 BFGS: 130 14:36:08 -356.789338 46.5955 BFGS: 131 14:36:08 -357.885482 47.2653 BFGS: 132 14:36:08 -358.971383 47.8464 BFGS: 133 14:36:08 -360.045229 48.2675 BFGS: 134 14:36:08 -361.118900 48.6224 BFGS: 135 14:36:08 -362.181079 48.8078 BFGS: 136 14:36:08 -363.246072 48.9396 BFGS: 137 14:36:08 -364.293854 48.8908 BFGS: 138 14:36:08 -365.349231 48.8076 BFGS: 139 14:36:08 -366.384698 48.5041 BFGS: 140 14:36:08 -367.438230 48.1873 BFGS: 141 14:36:08 -368.467138 47.6204 BFGS: 142 14:36:08 -369.525542 47.0724 BFGS: 143 14:36:08 -370.562227 46.2304 BFGS: 144 14:36:08 -371.647301 45.3884 BFGS: 145 14:36:09 -372.716311 44.2666 BFGS: 146 14:36:09 -373.856321 43.0715 BFGS: 147 14:36:09 -374.999176 41.6204 BFGS: 148 14:36:09 -376.240291 39.9948 BFGS: 149 14:36:09 -377.522451 38.0913 BFGS: 150 14:36:09 -378.960511 35.8382 BFGS: 151 14:36:09 -380.484076 33.2673 BFGS: 152 14:36:09 -382.274952 30.0332 BFGS: 153 14:36:09 -384.264622 27.9756 BFGS: 154 14:36:09 -386.801931 27.3003 BFGS: 155 14:36:09 -389.253909 25.8406 BFGS: 156 14:36:09 -391.677614 24.3334 BFGS: 157 14:36:09 -394.326840 23.1587 BFGS: 158 14:36:09 -396.752058 21.8192 BFGS: 159 14:36:09 -399.261546 18.9435 BFGS: 160 14:36:09 -401.756725 17.1107 BFGS: 161 14:36:09 -403.567643 15.0269 BFGS: 162 14:36:09 -405.487411 15.5202 BFGS: 163 14:36:09 -407.305969 15.9094 BFGS: 164 14:36:09 -409.199802 16.3117 BFGS: 165 14:36:09 -411.084901 16.5005 BFGS: 166 14:36:09 -412.992023 16.5132 BFGS: 167 14:36:09 -414.863664 16.2416 BFGS: 168 14:36:09 -416.679547 15.7381 BFGS: 169 14:36:09 -418.404777 15.0631 BFGS: 170 14:36:09 -420.021905 14.3752 BFGS: 171 14:36:09 -421.538916 13.8240 BFGS: 172 14:36:09 -422.961454 13.5042 BFGS: 173 14:36:09 -424.316241 13.4733 BFGS: 174 14:36:09 -425.616283 13.6859 BFGS: 175 14:36:09 -426.874301 14.0769 BFGS: 176 14:36:09 -428.096077 14.5741 BFGS: 177 14:36:09 -429.258090 15.0842 BFGS: 178 14:36:09 -430.357045 15.5359 BFGS: 179 14:36:09 -431.390349 15.9064 BFGS: 180 14:36:10 -432.419721 16.1292 BFGS: 181 14:36:10 -433.586609 16.3544 BFGS: 182 14:36:10 -435.078058 16.6663 BFGS: 183 14:36:10 -436.918307 17.1166 BFGS: 184 14:36:10 -438.999989 18.9135 BFGS: 185 14:36:10 -441.182170 20.5693 BFGS: 186 14:36:10 -443.387070 22.0110 BFGS: 187 14:36:10 -445.568739 23.1782 BFGS: 188 14:36:10 -447.706144 24.0332 BFGS: 189 14:36:10 -449.800023 24.5778 BFGS: 190 14:36:10 -451.887801 24.8482 BFGS: 191 14:36:10 -454.032105 24.8370 BFGS: 192 14:36:10 -456.304014 25.2640 BFGS: 193 14:36:10 -458.746011 27.3063 BFGS: 194 14:36:10 -461.375218 28.9389 BFGS: 195 14:36:10 -464.167583 30.4061 BFGS: 196 14:36:10 -467.101996 31.4398 BFGS: 197 14:36:10 -470.131293 32.5409 BFGS: 198 14:36:10 -473.242482 33.0669 BFGS: 199 14:36:10 -476.393444 33.8764 BFGS: 200 14:36:10 -479.605858 34.0739 BFGS: 201 14:36:10 -482.859468 34.5173 BFGS: 202 14:36:10 -486.191220 34.5703 BFGS: 203 14:36:10 -489.602988 34.7267 BFGS: 204 14:36:10 -493.140338 34.6886 BFGS: 205 14:36:10 -496.825656 34.7189 BFGS: 206 14:36:10 -500.747316 34.7119 BFGS: 207 14:36:10 -504.874781 34.9036 BFGS: 208 14:36:10 -509.126904 35.3196 BFGS: 209 14:36:10 -513.395496 36.0889 BFGS: 210 14:36:10 -517.585993 37.1539 BFGS: 211 14:36:10 -521.691973 38.4103 BFGS: 212 14:36:11 -525.674059 39.7144 BFGS: 213 14:36:11 -529.585493 41.0172 BFGS: 214 14:36:11 -533.476177 42.2053 BFGS: 215 14:36:11 -537.358056 43.2858 BFGS: 216 14:36:11 -541.258419 44.1126 BFGS: 217 14:36:11 -545.158869 44.7505 BFGS: 218 14:36:11 -549.097316 44.9075 BFGS: 219 14:36:11 -553.038439 44.8455 BFGS: 220 14:36:11 -557.098852 43.8095 BFGS: 221 14:36:11 -561.189389 42.6397 BFGS: 222 14:36:11 -565.674287 39.3792 BFGS: 223 14:36:11 -570.444430 36.0937 BFGS: 224 14:36:11 -576.627157 34.1793 BFGS: 225 14:36:11 -580.203703 35.1162 BFGS: 226 14:36:11 -583.758228 35.2927 BFGS: 227 14:36:11 -587.213333 35.9092 BFGS: 228 14:36:11 -590.467919 35.4411 BFGS: 229 14:36:11 -593.692271 35.3310 BFGS: 230 14:36:11 -596.614500 34.4790 BFGS: 231 14:36:11 -599.326608 33.7220 BFGS: 232 14:36:11 -601.696654 32.5571 BFGS: 233 14:36:11 -603.683194 31.5074 BFGS: 234 14:36:11 -605.206317 30.3966 BFGS: 235 14:36:11 -606.379515 29.5699 BFGS: 236 14:36:11 -607.346334 28.8116 BFGS: 237 14:36:11 -608.354588 28.3419 BFGS: 238 14:36:12 -609.649959 27.7883 BFGS: 239 14:36:12 -611.398111 27.5478 BFGS: 240 14:36:12 -612.678872 27.6347 BFGS: 241 14:36:12 -613.974751 29.2622 BFGS: 242 14:36:12 -615.198893 31.1591 BFGS: 243 14:36:12 -616.286660 32.5916 BFGS: 244 14:36:12 -617.254475 32.2068 BFGS: 245 14:36:12 -618.240589 30.7317 BFGS: 246 14:36:12 -619.493679 28.7500 BFGS: 247 14:36:12 -622.599482 25.0707 BFGS: 248 14:36:12 -626.672752 25.0031 BFGS: 249 14:36:12 -631.366624 23.1900 BFGS: 250 14:36:12 -634.920271 21.2017 BFGS: 251 14:36:12 -636.800630 22.4731 BFGS: 252 14:36:12 -637.201791 23.3577 BFGS: 253 14:36:12 -637.405114 23.7463 BFGS: 254 14:36:12 -637.799092 23.7906 BFGS: 255 14:36:12 -638.332902 23.5113 BFGS: 256 14:36:12 -639.531592 21.7015 BFGS: 257 14:36:12 -641.484886 18.6308 BFGS: 258 14:36:12 -643.827114 15.5127 BFGS: 259 14:36:12 -646.463282 14.3464 BFGS: 260 14:36:12 -648.241853 13.4424 BFGS: 261 14:36:12 -649.016960 13.6599 BFGS: 262 14:36:13 -649.403885 13.1586 BFGS: 263 14:36:13 -649.636881 12.5508 BFGS: 264 14:36:13 -649.947325 11.3883 BFGS: 265 14:36:13 -650.362584 10.6192 BFGS: 266 14:36:13 -650.778058 9.3097 BFGS: 267 14:36:13 -651.022803 9.0135 BFGS: 268 14:36:13 -651.123180 8.7183 BFGS: 269 14:36:13 -651.175823 8.8882 BFGS: 270 14:36:13 -651.222388 9.0720 BFGS: 271 14:36:13 -651.259182 9.1956 BFGS: 272 14:36:13 -651.297514 9.3992 BFGS: 273 14:36:13 -651.355183 9.5930 BFGS: 274 14:36:13 -651.470209 9.9189 BFGS: 275 14:36:13 -651.684136 10.2208 BFGS: 276 14:36:13 -651.977130 10.3549 BFGS: 277 14:36:13 -652.205235 10.0129 BFGS: 278 14:36:13 -652.290107 9.5575 BFGS: 279 14:36:13 -652.302811 9.3549 BFGS: 280 14:36:13 -652.306565 9.3035 BFGS: 281 14:36:13 -652.308974 9.2330 BFGS: 282 14:36:13 -652.309733 9.2229 BFGS: 283 14:36:13 -652.314254 9.1657 BFGS: 284 14:36:13 -652.321902 9.1009 BFGS: 285 14:36:13 -652.342445 8.9676 BFGS: 286 14:36:13 -652.390500 8.7283 BFGS: 287 14:36:14 -652.510574 8.2442 BFGS: 288 14:36:14 -652.788588 7.3042 BFGS: 289 14:36:14 -653.350485 5.6904 BFGS: 290 14:36:14 -654.144169 4.7111 BFGS: 291 14:36:14 -654.716822 2.4922 BFGS: 292 14:36:14 -654.883437 0.6449 BFGS: 293 14:36:14 -654.897884 0.0912 BFGS: 294 14:36:14 -654.898278 0.0322 BFGS: 295 14:36:14 -654.898296 0.0086 BFGS: 296 14:36:14 -654.898298 0.0028 BFGS: 297 14:36:14 -654.898298 0.0009 BFGS: 298 14:36:14 -654.898298 0.0003 BFGS: 299 14:36:14 -654.898298 0.0000 BFGS: 300 14:36:14 -654.898298 0.0000 BFGS: 301 14:36:14 -654.898298 0.0000 BFGS: 302 14:36:14 -654.898298 0.0000 BFGS: 303 14:36:14 -654.898298 0.0000 BFGS: 304 14:36:14 -654.898298 0.0000 BFGS: 305 14:36:14 -654.898298 0.0000 BFGS: 306 14:36:14 -654.898298 0.0000 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.