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 17:51:25 -97.812580 18.906809 BFGS: 1 17:51:25 -105.630160 5.013337 BFGS: 2 17:51:25 -107.274221 3.106216 BFGS: 3 17:51:25 -108.118326 3.301812 BFGS: 4 17:51:25 -108.977333 3.841648 BFGS: 5 17:51:25 -109.858568 4.325018 BFGS: 6 17:51:25 -110.831372 4.663722 BFGS: 7 17:51:25 -111.882578 4.919908 BFGS: 8 17:51:25 -113.054045 5.124691 BFGS: 9 17:51:25 -114.226939 5.338723 BFGS: 10 17:51:25 -115.404727 5.806324 BFGS: 11 17:51:25 -116.614123 6.788912 BFGS: 12 17:51:25 -117.875115 7.716735 BFGS: 13 17:51:26 -119.212817 8.552347 BFGS: 14 17:51:26 -120.654209 9.272949 BFGS: 15 17:51:26 -122.239742 9.862644 BFGS: 16 17:51:26 -124.010303 10.324108 BFGS: 17 17:51:26 -126.012194 10.670134 BFGS: 18 17:51:26 -128.285904 10.917144 BFGS: 19 17:51:26 -130.870642 11.070651 BFGS: 20 17:51:26 -133.783455 11.093042 BFGS: 21 17:51:26 -136.987505 10.914199 BFGS: 22 17:51:26 -140.366918 10.432134 BFGS: 23 17:51:26 -143.752914 9.813598 BFGS: 24 17:51:26 -147.093353 9.907451 BFGS: 25 17:51:26 -150.591429 10.278056 BFGS: 26 17:51:26 -153.982930 10.612078 BFGS: 27 17:51:26 -157.213680 10.923883 BFGS: 28 17:51:26 -160.241279 13.217344 BFGS: 29 17:51:26 -163.055345 17.079299 BFGS: 30 17:51:26 -165.664066 20.791146 BFGS: 31 17:51:26 -168.085446 24.178660 BFGS: 32 17:51:26 -170.340863 27.179686 BFGS: 33 17:51:26 -172.457841 29.823234 BFGS: 34 17:51:26 -174.465171 32.167750 BFGS: 35 17:51:26 -176.379775 34.244071 BFGS: 36 17:51:26 -178.210568 36.065177 BFGS: 37 17:51:26 -179.966149 37.632056 BFGS: 38 17:51:26 -181.659185 38.958482 BFGS: 39 17:51:26 -183.308188 40.083040 BFGS: 40 17:51:26 -184.932963 41.028763 BFGS: 41 17:51:26 -186.543229 41.828167 BFGS: 42 17:51:26 -188.143481 42.488429 BFGS: 43 17:51:26 -189.734471 43.017967 BFGS: 44 17:51:26 -191.314983 43.419891 BFGS: 45 17:51:26 -192.882562 43.702143 BFGS: 46 17:51:26 -194.436133 43.869212 BFGS: 47 17:51:26 -195.976366 43.919954 BFGS: 48 17:51:26 -197.505413 43.864160 BFGS: 49 17:51:26 -199.029994 43.693817 BFGS: 50 17:51:26 -200.555424 43.412984 BFGS: 51 17:51:26 -202.084889 43.023825 BFGS: 52 17:51:26 -203.620533 42.533024 BFGS: 53 17:51:26 -205.160742 41.950141 BFGS: 54 17:51:26 -206.703086 41.302234 BFGS: 55 17:51:26 -208.244574 40.597818 BFGS: 56 17:51:26 -209.783650 39.869639 BFGS: 57 17:51:26 -211.320395 39.114781 BFGS: 58 17:51:27 -212.852348 38.369824 BFGS: 59 17:51:27 -214.384232 37.584041 BFGS: 60 17:51:27 -215.912908 36.828612 BFGS: 61 17:51:27 -217.444709 36.006813 BFGS: 62 17:51:27 -218.975075 35.190852 BFGS: 63 17:51:27 -220.508126 34.342204 BFGS: 64 17:51:27 -222.042729 33.465365 BFGS: 65 17:51:27 -223.579050 32.574738 BFGS: 66 17:51:27 -225.117925 31.637766 BFGS: 67 17:51:27 -226.658591 30.680881 BFGS: 68 17:51:27 -228.203475 30.679915 BFGS: 69 17:51:27 -229.746043 30.847807 BFGS: 70 17:51:27 -231.291854 31.111630 BFGS: 71 17:51:27 -232.834803 31.228093 BFGS: 72 17:51:27 -234.375242 31.427054 BFGS: 73 17:51:27 -235.903256 31.431444 BFGS: 74 17:51:27 -237.421680 31.519225 BFGS: 75 17:51:27 -238.917092 31.336701 BFGS: 76 17:51:27 -240.394738 31.292626 BFGS: 77 17:51:27 -241.836582 30.889586 BFGS: 78 17:51:27 -243.253472 30.948341 BFGS: 79 17:51:27 -244.633565 32.127187 BFGS: 80 17:51:27 -245.997278 33.413056 BFGS: 81 17:51:27 -247.330675 34.460713 BFGS: 82 17:51:27 -248.654854 35.432827 BFGS: 83 17:51:27 -249.967857 36.388605 BFGS: 84 17:51:27 -251.281334 37.053165 BFGS: 85 17:51:27 -252.608085 37.913695 BFGS: 86 17:51:27 -253.947520 38.344160 BFGS: 87 17:51:27 -255.319667 39.000344 BFGS: 88 17:51:27 -256.721740 39.325540 BFGS: 89 17:51:27 -258.165775 39.676610 BFGS: 90 17:51:27 -259.629741 39.918720 BFGS: 91 17:51:27 -261.196855 39.936461 BFGS: 92 17:51:27 -262.949419 39.798254 BFGS: 93 17:51:27 -264.979354 39.249224 BFGS: 94 17:51:27 -267.216385 38.393544 BFGS: 95 17:51:27 -269.343008 37.557576 BFGS: 96 17:51:27 -272.123037 36.169098 BFGS: 97 17:51:27 -275.201770 34.143998 BFGS: 98 17:51:27 -278.636943 32.154405 BFGS: 99 17:51:27 -282.253393 29.677726 BFGS: 100 17:51:27 -286.112841 27.515033 BFGS: 101 17:51:27 -290.186156 24.946544 BFGS: 102 17:51:27 -294.465785 26.515711 BFGS: 103 17:51:27 -298.551252 28.568259 BFGS: 104 17:51:27 -302.760083 27.182844 BFGS: 105 17:51:27 -306.850011 26.916672 BFGS: 106 17:51:27 -310.605821 26.773017 BFGS: 107 17:51:27 -313.776933 26.625259 BFGS: 108 17:51:27 -316.449654 26.486500 BFGS: 109 17:51:27 -318.784034 26.502365 BFGS: 110 17:51:27 -320.929099 26.593610 BFGS: 111 17:51:27 -322.980557 26.764912 BFGS: 112 17:51:27 -324.999906 26.991004 BFGS: 113 17:51:27 -327.016304 27.287751 BFGS: 114 17:51:28 -329.035632 27.699678 BFGS: 115 17:51:28 -331.059768 28.218093 BFGS: 116 17:51:28 -333.092767 28.870196 BFGS: 117 17:51:28 -335.137103 29.652951 BFGS: 118 17:51:28 -337.187395 30.605953 BFGS: 119 17:51:28 -339.247814 31.719343 BFGS: 120 17:51:28 -341.311680 33.022252 BFGS: 121 17:51:28 -343.380818 34.496958 BFGS: 122 17:51:28 -345.443142 36.174134 BFGS: 123 17:51:28 -347.381200 37.894220 BFGS: 124 17:51:28 -349.115279 39.564719 BFGS: 125 17:51:28 -350.671518 41.117196 BFGS: 126 17:51:28 -352.061413 42.513048 BFGS: 127 17:51:28 -353.345525 43.750180 BFGS: 128 17:51:28 -354.529687 44.837382 BFGS: 129 17:51:28 -355.681627 45.779992 BFGS: 130 17:51:28 -356.789452 46.595678 BFGS: 131 17:51:28 -357.885591 47.265455 BFGS: 132 17:51:28 -358.971488 47.846516 BFGS: 133 17:51:28 -360.045331 48.267623 BFGS: 134 17:51:28 -361.118997 48.622545 BFGS: 135 17:51:28 -362.181171 48.807857 BFGS: 136 17:51:28 -363.246160 48.939727 BFGS: 137 17:51:28 -364.293937 48.890886 BFGS: 138 17:51:28 -365.349309 48.807642 BFGS: 139 17:51:28 -366.384771 48.504155 BFGS: 140 17:51:28 -367.438300 48.187343 BFGS: 141 17:51:28 -368.467204 47.620389 BFGS: 142 17:51:28 -369.525606 47.072429 BFGS: 143 17:51:28 -370.562290 46.230318 BFGS: 144 17:51:28 -371.647365 45.388350 BFGS: 145 17:51:29 -372.716378 44.266529 BFGS: 146 17:51:29 -373.856394 43.071356 BFGS: 147 17:51:29 -374.999258 41.620304 BFGS: 148 17:51:29 -376.240386 39.994643 BFGS: 149 17:51:29 -377.522565 38.091018 BFGS: 150 17:51:29 -378.960650 35.837921 BFGS: 151 17:51:29 -380.484246 33.266917 BFGS: 152 17:51:29 -382.275172 30.032708 BFGS: 153 17:51:29 -384.264899 27.975323 BFGS: 154 17:51:29 -386.802163 27.299986 BFGS: 155 17:51:29 -389.254059 25.840250 BFGS: 156 17:51:29 -391.677806 24.333030 BFGS: 157 17:51:29 -394.326898 23.158350 BFGS: 158 17:51:29 -396.752272 21.818116 BFGS: 159 17:51:29 -399.261571 18.942842 BFGS: 160 17:51:29 -401.756759 17.110249 BFGS: 161 17:51:29 -403.567565 15.026416 BFGS: 162 17:51:29 -405.487291 15.520112 BFGS: 163 17:51:29 -407.305781 15.909336 BFGS: 164 17:51:29 -409.199569 16.311775 BFGS: 165 17:51:30 -411.084623 16.500644 BFGS: 166 17:51:30 -412.991716 16.513356 BFGS: 167 17:51:30 -414.863340 16.241868 BFGS: 168 17:51:30 -416.679222 15.738473 BFGS: 169 17:51:30 -418.404461 15.063437 BFGS: 170 17:51:30 -420.021605 14.375496 BFGS: 171 17:51:30 -421.538634 13.824158 BFGS: 172 17:51:30 -422.961188 13.504263 BFGS: 173 17:51:30 -424.315988 13.473202 BFGS: 174 17:51:30 -425.616037 13.685669 BFGS: 175 17:51:30 -426.874055 14.076574 BFGS: 176 17:51:30 -428.095818 14.573674 BFGS: 177 17:51:30 -429.257794 15.083644 BFGS: 178 17:51:30 -430.356699 15.535277 BFGS: 179 17:51:30 -431.389932 15.905610 BFGS: 180 17:51:30 -432.419212 16.128278 BFGS: 181 17:51:30 -433.586008 16.353385 BFGS: 182 17:51:30 -435.077526 16.665227 BFGS: 183 17:51:30 -436.917917 17.115460 BFGS: 184 17:51:30 -438.999779 18.913355 BFGS: 185 17:51:30 -441.182149 20.569057 BFGS: 186 17:51:30 -443.387240 22.010676 BFGS: 187 17:51:30 -445.568991 23.177714 BFGS: 188 17:51:30 -447.706590 24.032495 BFGS: 189 17:51:30 -449.800674 24.576861 BFGS: 190 17:51:30 -451.888682 24.846892 BFGS: 191 17:51:31 -454.033237 24.835318 BFGS: 192 17:51:31 -456.305411 25.269012 BFGS: 193 17:51:31 -458.747646 27.311974 BFGS: 194 17:51:31 -461.377060 28.944952 BFGS: 195 17:51:31 -464.169567 30.412858 BFGS: 196 17:51:31 -467.104093 31.446665 BFGS: 197 17:51:31 -470.133419 32.548851 BFGS: 198 17:51:31 -473.244641 33.074596 BFGS: 199 17:51:31 -476.395562 33.884866 BFGS: 200 17:51:31 -479.607983 34.082889 BFGS: 201 17:51:31 -482.861632 34.526231 BFGS: 202 17:51:31 -486.193421 34.580006 BFGS: 203 17:51:31 -489.605253 34.736334 BFGS: 204 17:51:31 -493.142600 34.698803 BFGS: 205 17:51:31 -496.827914 34.729169 BFGS: 206 17:51:31 -500.749444 34.722504 BFGS: 207 17:51:31 -504.877311 34.914146 BFGS: 208 17:51:31 -509.129482 35.330151 BFGS: 209 17:51:31 -513.397611 36.099058 BFGS: 210 17:51:31 -517.587749 37.163439 BFGS: 211 17:51:31 -521.693871 38.419173 BFGS: 212 17:51:31 -525.676174 39.722372 BFGS: 213 17:51:31 -529.587851 41.024391 BFGS: 214 17:51:32 -533.478850 42.211459 BFGS: 215 17:51:32 -537.361049 43.291061 BFGS: 216 17:51:32 -541.261809 44.116577 BFGS: 217 17:51:32 -545.162630 44.753482 BFGS: 218 17:51:32 -549.101563 44.908680 BFGS: 219 17:51:32 -553.043083 44.845527 BFGS: 220 17:51:32 -557.104115 43.806809 BFGS: 221 17:51:32 -561.195197 42.635305 BFGS: 222 17:51:32 -565.681172 39.371911 BFGS: 223 17:51:32 -570.453783 36.080949 BFGS: 224 17:51:32 -576.640596 34.180698 BFGS: 225 17:51:32 -580.214992 35.117588 BFGS: 226 17:51:32 -583.767754 35.295005 BFGS: 227 17:51:32 -587.221394 35.908516 BFGS: 228 17:51:32 -590.475744 35.440297 BFGS: 229 17:51:32 -593.699494 35.329050 BFGS: 230 17:51:32 -596.620878 34.476171 BFGS: 231 17:51:32 -599.332321 33.718724 BFGS: 232 17:51:32 -601.701350 32.553170 BFGS: 233 17:51:32 -603.686555 31.503912 BFGS: 234 17:51:32 -605.208646 30.393556 BFGS: 235 17:51:32 -606.381141 29.567803 BFGS: 236 17:51:32 -607.347788 28.810200 BFGS: 237 17:51:32 -608.356460 28.341195 BFGS: 238 17:51:32 -609.652803 27.788007 BFGS: 239 17:51:32 -611.400856 27.549000 BFGS: 240 17:51:32 -612.680906 27.638687 BFGS: 241 17:51:32 -613.976908 29.269017 BFGS: 242 17:51:32 -615.200074 31.164181 BFGS: 243 17:51:32 -616.287316 32.591848 BFGS: 244 17:51:32 -617.255147 32.203603 BFGS: 245 17:51:33 -618.241319 30.727319 BFGS: 246 17:51:33 -619.497367 28.743407 BFGS: 247 17:51:33 -622.605546 25.066926 BFGS: 248 17:51:33 -626.681294 25.003668 BFGS: 249 17:51:33 -631.373010 23.185660 BFGS: 250 17:51:33 -634.924562 21.207780 BFGS: 251 17:51:33 -636.801624 22.479184 BFGS: 252 17:51:33 -637.201245 23.359255 BFGS: 253 17:51:33 -637.404961 23.747842 BFGS: 254 17:51:33 -637.798374 23.789307 BFGS: 255 17:51:33 -638.332606 23.507690 BFGS: 256 17:51:33 -639.531225 21.694774 BFGS: 257 17:51:33 -641.484348 18.624263 BFGS: 258 17:51:33 -643.825672 15.504587 BFGS: 259 17:51:33 -646.460240 14.340793 BFGS: 260 17:51:33 -648.238219 13.440173 BFGS: 261 17:51:33 -649.012141 13.666074 BFGS: 262 17:51:33 -649.399038 13.165549 BFGS: 263 17:51:33 -649.632527 12.558322 BFGS: 264 17:51:33 -649.944316 11.395165 BFGS: 265 17:51:33 -650.361501 10.618356 BFGS: 266 17:51:33 -650.778386 9.302339 BFGS: 267 17:51:33 -651.022885 9.012954 BFGS: 268 17:51:33 -651.122540 8.721439 BFGS: 269 17:51:33 -651.174815 8.888333 BFGS: 270 17:51:33 -651.221275 9.071052 BFGS: 271 17:51:34 -651.258119 9.194800 BFGS: 272 17:51:34 -651.296618 9.399180 BFGS: 273 17:51:34 -651.354487 9.593517 BFGS: 274 17:51:34 -651.469819 9.919957 BFGS: 275 17:51:34 -651.684065 10.221354 BFGS: 276 17:51:34 -651.977030 10.354136 BFGS: 277 17:51:34 -652.204597 10.011081 BFGS: 278 17:51:34 -652.289044 9.556911 BFGS: 279 17:51:34 -652.301673 9.355321 BFGS: 280 17:51:34 -652.305421 9.304163 BFGS: 281 17:51:34 -652.307814 9.234057 BFGS: 282 17:51:34 -652.308565 9.224172 BFGS: 283 17:51:34 -652.313060 9.167497 BFGS: 284 17:51:34 -652.320680 9.102885 BFGS: 285 17:51:34 -652.341150 8.969959 BFGS: 286 17:51:34 -652.389048 8.730852 BFGS: 287 17:51:34 -652.508735 8.247254 BFGS: 288 17:51:34 -652.785986 7.308038 BFGS: 289 17:51:34 -653.347049 5.695700 BFGS: 290 17:51:34 -654.141346 4.704861 BFGS: 291 17:51:34 -654.715474 2.497818 BFGS: 292 17:51:34 -654.883138 0.652972 BFGS: 293 17:51:34 -654.897876 0.091713 BFGS: 294 17:51:34 -654.898278 0.032496 BFGS: 295 17:51:34 -654.898296 0.008717 BFGS: 296 17:51:34 -654.898298 0.002769 BFGS: 297 17:51:34 -654.898298 0.000853 BFGS: 298 17:51:34 -654.898298 0.000276 BFGS: 299 17:51:34 -654.898298 0.000045 BFGS: 300 17:51:34 -654.898298 0.000010 BFGS: 301 17:51:34 -654.898298 0.000003 BFGS: 302 17:51:35 -654.898298 0.000001 BFGS: 303 17:51:35 -654.898298 0.000000 BFGS: 304 17:51:35 -654.898298 0.000000 BFGS: 305 17:51:35 -654.898298 0.000000 BFGS: 306 17:51:35 -654.898298 0.000000 Minimization converged after 306 steps. Maximum force component: 7.883461340371106e-09 eV/Angstrom Maximum stress component: 7.025945916891828e-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([[6.127156751900252, 1.0917727131902565e-10, -8.531582273839373e-38], [-3.0635783760446706, 5.306273400060298, 1.3292094858970302e-36], [-2.8538542620268863e-38, -7.043597159665052e-38, 3.3352682233270947]]) forces = [[-1.59096004e-09 4.07519103e-09 2.51495327e-09] [-2.73373893e-09 -3.41540732e-09 2.51495327e-09] [ 4.32469897e-09 -6.59783703e-10 2.51495327e-09] [-2.38019380e-09 2.94842642e-09 6.27289571e-09] [-1.36331528e-09 -3.53552151e-09 6.27289571e-09] [ 3.74350908e-09 5.87095089e-10 6.27289571e-09] [ 3.55008878e-09 1.26687803e-09 -7.01578139e-09] [-2.87219295e-09 2.44102806e-09 -7.01578139e-09] [-6.77895835e-10 -3.70790609e-09 -7.01578139e-09] [-5.28853328e-09 -6.01684922e-09 -4.51053706e-09] [ 7.85501092e-09 -1.57157956e-09 -4.51053706e-09] [-2.56647764e-09 7.58842878e-09 -4.51053706e-09] [-3.81639806e-09 -4.23916993e-09 7.25518146e-10] [ 5.57942788e-09 -1.18551270e-09 7.25518146e-10] [-1.76302982e-09 5.42468263e-09 7.25518146e-10] [-4.72131940e-10 7.88346134e-09 2.01295498e-09] [-6.59121182e-09 -4.35060892e-09 2.01295498e-09] [ 7.06334376e-09 -3.53285242e-09 2.01295498e-09]] stress = [ 1.55102028e-12 1.55102028e-12 -7.02594592e-10 2.97158930e-32 -5.29527329e-43 -1.38934720e-27] energy per atom = -36.38323877963503 =============================================== 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.