element(s): ['S'] AFLOW prototype label: A_hR6_148_f Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.042824', '0.49229402', '0.77292025', '0.10472167', '0.87686834'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S'] representative atom coordinates = [[0.85321825 0.47858317 0.25150342]] spacegroup = 148 cell = [[11.0428, 0, 0], [-5.5214, 9.5633453289108, 0], [0, 0, 5.4363]] ========================================= Step Time Energy fmax BFGS: 0 10:38:55 -105.528026 2.150490 BFGS: 1 10:38:56 -106.093491 4.046277 BFGS: 2 10:38:56 -106.690994 4.210201 BFGS: 3 10:38:56 -107.354933 4.256649 BFGS: 4 10:38:57 -108.062481 4.312306 BFGS: 5 10:38:57 -108.823240 4.374056 BFGS: 6 10:38:57 -109.648401 4.443508 BFGS: 7 10:38:57 -110.553250 4.524795 BFGS: 8 10:38:58 -111.557587 4.616701 BFGS: 9 10:38:58 -112.686962 4.723737 BFGS: 10 10:38:59 -113.976430 4.850848 BFGS: 11 10:38:59 -115.473195 4.997447 BFGS: 12 10:38:59 -117.245126 5.183789 BFGS: 13 10:39:00 -119.371693 5.419156 BFGS: 14 10:39:00 -121.956497 5.718808 BFGS: 15 10:39:00 -125.125633 6.065070 BFGS: 16 10:39:01 -129.053858 6.489919 BFGS: 17 10:39:01 -133.936450 6.990805 BFGS: 18 10:39:01 -139.996048 7.553329 BFGS: 19 10:39:02 -147.357762 8.127212 BFGS: 20 10:39:02 -155.602975 8.717694 BFGS: 21 10:39:02 -164.378906 9.036125 BFGS: 22 10:39:03 -172.843100 8.124325 BFGS: 23 10:39:03 -179.375818 4.943263 BFGS: 24 10:39:04 -181.384703 2.978145 BFGS: 25 10:39:04 -181.790496 3.747995 BFGS: 26 10:39:04 -182.114840 3.855222 BFGS: 27 10:39:04 -182.441408 3.977178 BFGS: 28 10:39:05 -182.752895 4.119714 BFGS: 29 10:39:05 -183.165260 3.957575 BFGS: 30 10:39:06 -183.527464 3.921964 BFGS: 31 10:39:06 -183.889216 3.900103 BFGS: 32 10:39:06 -184.248278 3.849113 BFGS: 33 10:39:07 -184.570999 3.666793 BFGS: 34 10:39:07 -184.995139 4.440477 BFGS: 35 10:39:07 -185.346611 4.613222 BFGS: 36 10:39:08 -185.702439 4.774529 BFGS: 37 10:39:08 -186.077906 4.904087 BFGS: 38 10:39:08 -186.470069 5.011079 BFGS: 39 10:39:09 -186.874264 5.109536 BFGS: 40 10:39:09 -187.287812 5.205344 BFGS: 41 10:39:09 -187.709441 5.301401 BFGS: 42 10:39:10 -188.138691 5.401955 BFGS: 43 10:39:10 -188.575980 5.500308 BFGS: 44 10:39:11 -189.021096 5.604398 BFGS: 45 10:39:11 -189.474970 5.710300 BFGS: 46 10:39:11 -189.936403 5.824052 BFGS: 47 10:39:12 -190.407105 5.946550 BFGS: 48 10:39:12 -190.885256 6.063090 BFGS: 49 10:39:12 -191.371091 6.181739 BFGS: 50 10:39:13 -191.864922 6.304104 BFGS: 51 10:39:13 -192.366938 6.430080 BFGS: 52 10:39:13 -192.877565 6.565662 BFGS: 53 10:39:14 -193.398504 6.722777 BFGS: 54 10:39:14 -193.927377 6.857615 BFGS: 55 10:39:14 -194.465272 6.999133 BFGS: 56 10:39:15 -195.012230 7.144661 BFGS: 57 10:39:15 -195.568456 7.294308 BFGS: 58 10:39:15 -196.134148 7.448158 BFGS: 59 10:39:16 -196.709508 7.606307 BFGS: 60 10:39:16 -197.294745 7.768858 BFGS: 61 10:39:17 -197.890408 7.942267 BFGS: 62 10:39:17 -198.496946 8.112208 BFGS: 63 10:39:17 -199.115353 8.292884 BFGS: 64 10:39:18 -199.746916 8.482639 BFGS: 65 10:39:18 -200.390376 8.671736 BFGS: 66 10:39:19 -201.044703 8.863341 BFGS: 67 10:39:19 -201.710500 9.060213 BFGS: 68 10:39:19 -202.388097 9.262541 BFGS: 69 10:39:20 -203.077807 9.470415 BFGS: 70 10:39:20 -203.779944 9.683946 BFGS: 71 10:39:20 -204.494829 9.903259 BFGS: 72 10:39:21 -205.222798 10.128490 BFGS: 73 10:39:21 -205.964195 10.359777 BFGS: 74 10:39:21 -206.719382 10.597264 BFGS: 75 10:39:22 -207.489189 10.860045 BFGS: 76 10:39:22 -208.275657 11.163634 BFGS: 77 10:39:23 -209.077914 11.423645 BFGS: 78 10:39:23 -209.898481 11.688622 BFGS: 79 10:39:23 -210.735056 11.973665 BFGS: 80 10:39:24 -211.588839 12.249036 BFGS: 81 10:39:24 -212.459742 12.535230 BFGS: 82 10:39:25 -213.347899 12.829544 BFGS: 83 10:39:25 -214.253779 13.131590 BFGS: 84 10:39:26 -215.177916 13.441385 BFGS: 85 10:39:26 -216.121066 13.759434 BFGS: 86 10:39:27 -217.085817 14.102380 BFGS: 87 10:39:27 -218.071391 14.438262 BFGS: 88 10:39:27 -219.077154 14.781008 BFGS: 89 10:39:28 -220.103967 15.131768 BFGS: 90 10:39:28 -221.152533 15.490830 BFGS: 91 10:39:29 -222.223527 15.858292 BFGS: 92 10:39:29 -223.318689 16.248334 BFGS: 93 10:39:30 -224.441626 16.635517 BFGS: 94 10:39:30 -225.587887 17.028832 BFGS: 95 10:39:31 -226.758889 17.430244 BFGS: 96 10:39:31 -227.956468 17.856894 BFGS: 97 10:39:32 -229.182158 18.277222 BFGS: 98 10:39:32 -230.434622 18.704347 BFGS: 99 10:39:33 -231.714895 19.139004 BFGS: 100 10:39:33 -233.023791 19.581166 BFGS: 101 10:39:34 -234.362047 20.030560 BFGS: 102 10:39:35 -235.730473 20.487948 BFGS: 103 10:39:35 -237.132715 20.969933 BFGS: 104 10:39:36 -238.566237 21.436742 BFGS: 105 10:39:36 -240.031482 21.909634 BFGS: 106 10:39:37 -241.528996 22.387319 BFGS: 107 10:39:38 -243.059267 22.868643 BFGS: 108 10:39:38 -244.622710 23.352443 BFGS: 109 10:39:39 -246.219641 23.837465 BFGS: 110 10:39:39 -247.850359 24.350257 BFGS: 111 10:39:40 -249.515021 24.830813 BFGS: 112 10:39:41 -251.214234 25.309896 BFGS: 113 10:39:41 -252.947580 25.837384 BFGS: 114 10:39:42 -254.717686 26.300439 BFGS: 115 10:39:42 -256.520915 26.756448 BFGS: 116 10:39:43 -258.355978 27.201314 BFGS: 117 10:39:44 -260.221716 27.631577 BFGS: 118 10:39:44 -262.116857 28.043886 BFGS: 119 10:39:45 -264.039943 28.434804 BFGS: 120 10:39:45 -265.989327 28.800744 BFGS: 121 10:39:46 -267.963195 29.137953 BFGS: 122 10:39:46 -269.959630 29.442531 BFGS: 123 10:39:47 -271.976707 29.710464 BFGS: 124 10:39:48 -274.012652 29.937683 BFGS: 125 10:39:48 -276.066078 30.120132 BFGS: 126 10:39:49 -278.136347 30.253839 BFGS: 127 10:39:49 -280.224282 30.350397 BFGS: 128 10:39:50 -282.331075 30.373229 BFGS: 129 10:39:51 -284.470133 30.374877 BFGS: 130 10:39:51 -286.664515 30.307093 BFGS: 131 10:39:52 -289.000724 30.126272 BFGS: 132 10:39:52 -291.042612 29.949036 BFGS: 133 10:39:53 -293.105596 29.682678 BFGS: 134 10:39:54 -295.050840 29.347341 BFGS: 135 10:39:55 -297.033000 28.946600 BFGS: 136 10:39:55 -299.035007 28.475141 BFGS: 137 10:39:56 -300.938539 27.937654 BFGS: 138 10:39:57 -302.888271 27.337167 BFGS: 139 10:39:57 -304.790316 26.673883 BFGS: 140 10:39:58 -306.719936 26.022884 BFGS: 141 10:39:59 -308.585305 25.238882 BFGS: 142 10:39:59 -310.535469 24.399059 BFGS: 143 10:40:00 -312.373634 23.517159 BFGS: 144 10:40:01 -314.341638 22.577755 BFGS: 145 10:40:01 -316.120225 21.579385 BFGS: 146 10:40:02 -318.201778 20.516701 BFGS: 147 10:40:03 -319.809399 19.435710 BFGS: 148 10:40:03 -321.562750 18.309714 BFGS: 149 10:40:04 -323.111051 17.122697 BFGS: 150 10:40:05 -324.836075 15.892685 BFGS: 151 10:40:06 -326.344596 14.634954 BFGS: 152 10:40:06 -328.053017 13.442442 BFGS: 153 10:40:07 -329.571901 13.786674 BFGS: 154 10:40:08 -331.173773 14.102254 BFGS: 155 10:40:08 -332.766929 14.466524 BFGS: 156 10:40:09 -334.390541 14.840814 BFGS: 157 10:40:10 -336.082462 15.224984 BFGS: 158 10:40:10 -337.806258 15.642413 BFGS: 159 10:40:11 -339.531039 16.128742 BFGS: 160 10:40:12 -341.190133 16.619848 BFGS: 161 10:40:13 -342.817875 17.108920 BFGS: 162 10:40:14 -344.476465 17.527688 BFGS: 163 10:40:15 -346.169181 17.894377 BFGS: 164 10:40:15 -347.894369 18.242523 BFGS: 165 10:40:16 -349.660547 18.597500 BFGS: 166 10:40:17 -351.477913 18.905669 BFGS: 167 10:40:18 -353.326919 19.258202 BFGS: 168 10:40:20 -355.241576 19.648562 BFGS: 169 10:40:21 -357.233593 20.019492 BFGS: 170 10:40:22 -359.310774 20.428884 BFGS: 171 10:40:22 -361.496948 20.860544 BFGS: 172 10:40:23 -363.808904 21.305187 BFGS: 173 10:40:24 -366.266793 21.774522 BFGS: 174 10:40:25 -368.890395 22.286915 BFGS: 175 10:40:26 -371.701918 22.788335 BFGS: 176 10:40:26 -374.716879 23.316783 BFGS: 177 10:40:27 -377.959322 23.869866 BFGS: 178 10:40:28 -381.447443 24.408104 BFGS: 179 10:40:29 -385.196062 24.967447 BFGS: 180 10:40:30 -389.219325 25.539532 BFGS: 181 10:40:31 -393.524320 26.101185 BFGS: 182 10:40:32 -398.125149 26.700485 BFGS: 183 10:40:33 -403.024051 27.266332 BFGS: 184 10:40:34 -408.224504 27.795427 BFGS: 185 10:40:35 -413.721455 28.299196 BFGS: 186 10:40:36 -419.502551 28.751648 BFGS: 187 10:40:37 -425.552251 29.168018 BFGS: 188 10:40:37 -431.839354 29.483854 BFGS: 189 10:40:38 -438.329562 29.692360 BFGS: 190 10:40:39 -444.973321 29.768995 BFGS: 191 10:40:40 -451.704326 29.657622 BFGS: 192 10:40:41 -458.450506 29.329269 BFGS: 193 10:40:42 -465.121759 28.784366 BFGS: 194 10:40:43 -471.610084 27.851138 BFGS: 195 10:40:44 -477.839929 26.553180 BFGS: 196 10:40:45 -483.691221 24.836535 BFGS: 197 10:40:46 -489.068975 22.630740 BFGS: 198 10:40:47 -493.750925 19.943247 BFGS: 199 10:40:48 -497.608056 16.847123 BFGS: 200 10:40:49 -500.602164 13.367691 BFGS: 201 10:40:50 -502.791576 9.449830 BFGS: 202 10:40:51 -504.075128 5.219238 BFGS: 203 10:40:52 -504.543307 0.782973 BFGS: 204 10:40:53 -504.507469 2.550714 BFGS: 205 10:40:54 -504.565084 0.634287 BFGS: 206 10:40:55 -504.566574 0.822415 BFGS: 207 10:40:56 -504.567765 1.052112 BFGS: 208 10:40:56 -504.568170 1.092039 BFGS: 209 10:40:57 -504.573987 1.632079 BFGS: 210 10:40:58 -504.585782 2.562190 BFGS: 211 10:40:59 -504.663691 6.200410 BFGS: 212 10:41:00 -504.874001 8.615530 BFGS: 213 10:41:01 -505.244363 10.473094 BFGS: 214 10:41:02 -505.773715 12.027569 BFGS: 215 10:41:03 -506.457763 13.439869 BFGS: 216 10:41:03 -507.286662 14.639014 BFGS: 217 10:41:05 -508.255726 15.686363 BFGS: 218 10:41:06 -509.362664 16.710466 BFGS: 219 10:41:06 -510.598909 17.605022 BFGS: 220 10:41:07 -511.963732 18.402587 BFGS: 221 10:41:08 -513.458495 19.216546 BFGS: 222 10:41:09 -515.070541 19.907529 BFGS: 223 10:41:10 -516.811280 20.637181 BFGS: 224 10:41:11 -518.671219 21.240453 BFGS: 225 10:41:12 -520.653741 21.855471 BFGS: 226 10:41:13 -522.747718 22.418966 BFGS: 227 10:41:14 -524.956936 22.943678 BFGS: 228 10:41:15 -527.280655 23.464827 BFGS: 229 10:41:16 -529.701243 23.911568 BFGS: 230 10:41:17 -532.229367 24.443345 BFGS: 231 10:41:18 -534.830567 24.782161 BFGS: 232 10:41:19 -537.531492 25.118908 BFGS: 233 10:41:20 -540.313496 25.420828 BFGS: 234 10:41:21 -543.159272 25.669271 BFGS: 235 10:41:22 -546.060192 25.865593 BFGS: 236 10:41:23 -549.006220 25.958541 BFGS: 237 10:41:24 -552.021845 26.116216 BFGS: 238 10:41:25 -555.011906 26.128969 BFGS: 239 10:41:26 -557.982327 26.031278 BFGS: 240 10:41:27 -560.915928 25.842751 BFGS: 241 10:41:27 -563.778689 25.520297 BFGS: 242 10:41:28 -566.554594 25.114165 BFGS: 243 10:41:29 -569.210510 24.512228 BFGS: 244 10:41:30 -571.761919 23.825926 BFGS: 245 10:41:31 -574.152960 23.021784 BFGS: 246 10:41:32 -576.350584 22.049395 BFGS: 247 10:41:33 -578.355152 21.030469 BFGS: 248 10:41:34 -580.141666 19.779716 BFGS: 249 10:41:35 -581.723286 18.447529 BFGS: 250 10:41:36 -583.084892 17.018426 BFGS: 251 10:41:37 -584.227924 15.499486 BFGS: 252 10:41:38 -585.158995 13.866467 BFGS: 253 10:41:40 -585.906910 12.210725 BFGS: 254 10:41:41 -586.480527 10.405217 BFGS: 255 10:41:42 -586.927850 8.605156 BFGS: 256 10:41:43 -587.283780 6.623386 BFGS: 257 10:41:44 -587.605182 4.525534 BFGS: 258 10:41:44 -587.928894 3.401544 BFGS: 259 10:41:45 -588.260241 2.842762 BFGS: 260 10:41:46 -588.435874 1.529224 BFGS: 261 10:41:47 -588.509507 0.858109 BFGS: 262 10:41:48 -588.523683 0.183369 BFGS: 263 10:41:49 -588.524136 0.013660 BFGS: 264 10:41:50 -588.524144 0.004431 BFGS: 265 10:41:51 -588.524145 0.000586 BFGS: 266 10:41:52 -588.524145 0.000043 BFGS: 267 10:41:53 -588.524145 0.000006 BFGS: 268 10:41:55 -588.524145 0.000000 BFGS: 269 10:41:56 -588.524145 0.000000 BFGS: 270 10:41:57 -588.524145 0.000000 BFGS: 271 10:41:58 -588.524145 0.000000 Minimization converged after 271 steps. Maximum force component: 7.494070954600727e-09 eV/Angstrom Maximum stress component: 4.502076880340577e-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 = [[8.51116995e-01 5.17783662e-01 8.33333333e-02] [4.82216338e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 1.48883005e-01 8.33333333e-02] [5.17783662e-01 8.51116995e-01 4.16666667e-01] [1.48883005e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 4.82216338e-01 4.16666667e-01] [1.84450328e-01 1.84450328e-01 7.50000000e-01] [8.15549672e-01 5.89095071e-12 7.50000000e-01] [1.00000000e+00 8.15549672e-01 7.50000000e-01] [1.48883005e-01 4.82216338e-01 9.16666667e-01] [5.17783662e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 8.51116995e-01 9.16666667e-01] [8.15549672e-01 8.15549672e-01 2.50000000e-01] [1.84450328e-01 1.00000000e+00 2.50000000e-01] [5.89089791e-12 1.84450328e-01 2.50000000e-01] [4.82216338e-01 1.48883005e-01 5.83333333e-01] [8.51116995e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 5.17783662e-01 5.83333333e-01]] cellpar = Cell([[6.3064436890889235, 1.3642141630939475e-11, -5.2422722651124e-16], [-3.153221844556273, 5.461540442280158, 3.207452722543483e-15], [-1.580686634238618e-16, 3.1265796105759612e-15, 3.381578311697827]]) forces = [[-3.69566963e-09 6.51971191e-09 -8.41088821e-10] [-3.79840132e-09 -6.46039974e-09 -8.41088821e-10] [ 7.49407095e-09 -5.93121683e-11 -8.41088821e-10] [-3.69566963e-09 6.51971191e-09 -8.41088821e-10] [-3.79840132e-09 -6.46039974e-09 -8.41088821e-10] [ 7.49407095e-09 -5.93121683e-11 -8.41088821e-10] [-3.69566963e-09 6.51971191e-09 -8.41088821e-10] [-3.79840132e-09 -6.46039974e-09 -8.41088821e-10] [ 7.49407095e-09 -5.93121683e-11 -8.41088821e-10] [ 3.69566963e-09 -6.51971191e-09 8.41088821e-10] [ 3.79840132e-09 6.46039974e-09 8.41088821e-10] [-7.49407095e-09 5.93121683e-11 8.41088821e-10] [ 3.69566963e-09 -6.51971191e-09 8.41088821e-10] [ 3.79840132e-09 6.46039974e-09 8.41088821e-10] [-7.49407095e-09 5.93121683e-11 8.41088821e-10] [ 3.69566963e-09 -6.51971191e-09 8.41088821e-10] [ 3.79840132e-09 6.46039974e-09 8.41088821e-10] [-7.49407095e-09 5.93121683e-11 8.41088821e-10]] stress = [-4.50207688e-10 -4.50207688e-10 6.72904857e-11 4.17158310e-25 -2.56565315e-27 1.32711617e-25] energy per atom = -32.69578583438784 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hR6_148_f, while relaxed is A_hR6_167_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.