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 16:05:00 -105.528026 2.1505 BFGS: 1 16:05:00 -106.093491 4.0463 BFGS: 2 16:05:00 -106.690994 4.2102 BFGS: 3 16:05:00 -107.354933 4.2566 BFGS: 4 16:05:00 -108.062481 4.3123 BFGS: 5 16:05:00 -108.823240 4.3741 BFGS: 6 16:05:00 -109.648401 4.4435 BFGS: 7 16:05:00 -110.553250 4.5248 BFGS: 8 16:05:00 -111.557587 4.6167 BFGS: 9 16:05:00 -112.686962 4.7237 BFGS: 10 16:05:00 -113.976430 4.8508 BFGS: 11 16:05:00 -115.473195 4.9974 BFGS: 12 16:05:00 -117.245126 5.1838 BFGS: 13 16:05:00 -119.371693 5.4192 BFGS: 14 16:05:01 -121.956497 5.7188 BFGS: 15 16:05:01 -125.125633 6.0651 BFGS: 16 16:05:01 -129.053858 6.4899 BFGS: 17 16:05:01 -133.936450 6.9908 BFGS: 18 16:05:01 -139.996048 7.5533 BFGS: 19 16:05:01 -147.357762 8.1272 BFGS: 20 16:05:01 -155.602975 8.7177 BFGS: 21 16:05:01 -164.378906 9.0361 BFGS: 22 16:05:01 -172.843100 8.1243 BFGS: 23 16:05:01 -179.375818 4.9433 BFGS: 24 16:05:01 -181.384703 2.9781 BFGS: 25 16:05:01 -181.790496 3.7480 BFGS: 26 16:05:01 -182.114840 3.8552 BFGS: 27 16:05:01 -182.441408 3.9772 BFGS: 28 16:05:01 -182.752895 4.1197 BFGS: 29 16:05:01 -183.165260 3.9576 BFGS: 30 16:05:01 -183.527464 3.9220 BFGS: 31 16:05:01 -183.889216 3.9001 BFGS: 32 16:05:01 -184.248278 3.8491 BFGS: 33 16:05:01 -184.570999 3.6668 BFGS: 34 16:05:01 -184.995139 4.4405 BFGS: 35 16:05:01 -185.346611 4.6132 BFGS: 36 16:05:02 -185.702439 4.7745 BFGS: 37 16:05:02 -186.077906 4.9041 BFGS: 38 16:05:02 -186.470069 5.0111 BFGS: 39 16:05:02 -186.874264 5.1095 BFGS: 40 16:05:02 -187.287812 5.2053 BFGS: 41 16:05:02 -187.709441 5.3014 BFGS: 42 16:05:02 -188.138691 5.4020 BFGS: 43 16:05:02 -188.575980 5.5003 BFGS: 44 16:05:02 -189.021096 5.6044 BFGS: 45 16:05:02 -189.474970 5.7103 BFGS: 46 16:05:02 -189.936403 5.8241 BFGS: 47 16:05:02 -190.407105 5.9466 BFGS: 48 16:05:02 -190.885256 6.0631 BFGS: 49 16:05:02 -191.371091 6.1817 BFGS: 50 16:05:02 -191.864922 6.3041 BFGS: 51 16:05:02 -192.366938 6.4301 BFGS: 52 16:05:02 -192.877565 6.5657 BFGS: 53 16:05:02 -193.398504 6.7228 BFGS: 54 16:05:02 -193.927377 6.8576 BFGS: 55 16:05:02 -194.465272 6.9991 BFGS: 56 16:05:02 -195.012230 7.1447 BFGS: 57 16:05:02 -195.568456 7.2943 BFGS: 58 16:05:02 -196.134148 7.4482 BFGS: 59 16:05:03 -196.709508 7.6063 BFGS: 60 16:05:03 -197.294745 7.7689 BFGS: 61 16:05:03 -197.890408 7.9423 BFGS: 62 16:05:03 -198.496946 8.1122 BFGS: 63 16:05:03 -199.115353 8.2929 BFGS: 64 16:05:03 -199.746916 8.4826 BFGS: 65 16:05:03 -200.390376 8.6717 BFGS: 66 16:05:03 -201.044703 8.8633 BFGS: 67 16:05:03 -201.710500 9.0602 BFGS: 68 16:05:03 -202.388097 9.2625 BFGS: 69 16:05:03 -203.077807 9.4704 BFGS: 70 16:05:03 -203.779944 9.6839 BFGS: 71 16:05:03 -204.494829 9.9033 BFGS: 72 16:05:03 -205.222798 10.1285 BFGS: 73 16:05:03 -205.964195 10.3598 BFGS: 74 16:05:03 -206.719382 10.5973 BFGS: 75 16:05:03 -207.489189 10.8600 BFGS: 76 16:05:03 -208.275657 11.1636 BFGS: 77 16:05:03 -209.077914 11.4236 BFGS: 78 16:05:03 -209.898481 11.6886 BFGS: 79 16:05:03 -210.735056 11.9737 BFGS: 80 16:05:04 -211.588839 12.2490 BFGS: 81 16:05:04 -212.459742 12.5352 BFGS: 82 16:05:04 -213.347899 12.8295 BFGS: 83 16:05:04 -214.253779 13.1316 BFGS: 84 16:05:04 -215.177916 13.4414 BFGS: 85 16:05:04 -216.121066 13.7594 BFGS: 86 16:05:04 -217.085817 14.1024 BFGS: 87 16:05:04 -218.071391 14.4383 BFGS: 88 16:05:04 -219.077154 14.7810 BFGS: 89 16:05:04 -220.103967 15.1318 BFGS: 90 16:05:04 -221.152533 15.4908 BFGS: 91 16:05:04 -222.223527 15.8583 BFGS: 92 16:05:04 -223.318689 16.2483 BFGS: 93 16:05:04 -224.441626 16.6355 BFGS: 94 16:05:04 -225.587887 17.0288 BFGS: 95 16:05:04 -226.758889 17.4302 BFGS: 96 16:05:04 -227.956468 17.8569 BFGS: 97 16:05:04 -229.182158 18.2772 BFGS: 98 16:05:04 -230.434622 18.7043 BFGS: 99 16:05:04 -231.714895 19.1390 BFGS: 100 16:05:05 -233.023791 19.5812 BFGS: 101 16:05:05 -234.362047 20.0306 BFGS: 102 16:05:05 -235.730473 20.4879 BFGS: 103 16:05:05 -237.132715 20.9699 BFGS: 104 16:05:05 -238.566237 21.4367 BFGS: 105 16:05:05 -240.031482 21.9096 BFGS: 106 16:05:05 -241.528996 22.3873 BFGS: 107 16:05:05 -243.059267 22.8686 BFGS: 108 16:05:05 -244.622710 23.3524 BFGS: 109 16:05:05 -246.219641 23.8375 BFGS: 110 16:05:05 -247.850359 24.3503 BFGS: 111 16:05:05 -249.515021 24.8308 BFGS: 112 16:05:05 -251.214234 25.3099 BFGS: 113 16:05:05 -252.947580 25.8374 BFGS: 114 16:05:05 -254.717686 26.3004 BFGS: 115 16:05:05 -256.520915 26.7564 BFGS: 116 16:05:05 -258.355978 27.2013 BFGS: 117 16:05:06 -260.221716 27.6316 BFGS: 118 16:05:06 -262.116857 28.0439 BFGS: 119 16:05:06 -264.039943 28.4348 BFGS: 120 16:05:06 -265.989327 28.8007 BFGS: 121 16:05:06 -267.963195 29.1380 BFGS: 122 16:05:06 -269.959630 29.4425 BFGS: 123 16:05:06 -271.976707 29.7105 BFGS: 124 16:05:06 -274.012652 29.9377 BFGS: 125 16:05:06 -276.066078 30.1201 BFGS: 126 16:05:06 -278.136347 30.2538 BFGS: 127 16:05:06 -280.224282 30.3504 BFGS: 128 16:05:06 -282.331075 30.3732 BFGS: 129 16:05:07 -284.470133 30.3749 BFGS: 130 16:05:07 -286.664515 30.3071 BFGS: 131 16:05:07 -289.000724 30.1263 BFGS: 132 16:05:07 -291.042612 29.9490 BFGS: 133 16:05:07 -293.105596 29.6827 BFGS: 134 16:05:07 -295.050840 29.3473 BFGS: 135 16:05:07 -297.033000 28.9466 BFGS: 136 16:05:07 -299.035007 28.4751 BFGS: 137 16:05:08 -300.938539 27.9377 BFGS: 138 16:05:08 -302.888271 27.3372 BFGS: 139 16:05:08 -304.790316 26.6739 BFGS: 140 16:05:08 -306.719936 26.0229 BFGS: 141 16:05:08 -308.585305 25.2389 BFGS: 142 16:05:08 -310.535469 24.3991 BFGS: 143 16:05:08 -312.373634 23.5172 BFGS: 144 16:05:08 -314.341638 22.5778 BFGS: 145 16:05:08 -316.120225 21.5794 BFGS: 146 16:05:08 -318.201778 20.5167 BFGS: 147 16:05:08 -319.809399 19.4357 BFGS: 148 16:05:08 -321.562750 18.3097 BFGS: 149 16:05:08 -323.111051 17.1227 BFGS: 150 16:05:08 -324.836075 15.8927 BFGS: 151 16:05:09 -326.344596 14.6350 BFGS: 152 16:05:09 -328.053017 13.4424 BFGS: 153 16:05:09 -329.571901 13.7867 BFGS: 154 16:05:09 -331.173773 14.1023 BFGS: 155 16:05:09 -332.766929 14.4665 BFGS: 156 16:05:09 -334.390541 14.8408 BFGS: 157 16:05:09 -336.082462 15.2250 BFGS: 158 16:05:09 -337.806258 15.6424 BFGS: 159 16:05:09 -339.531039 16.1287 BFGS: 160 16:05:10 -341.190133 16.6198 BFGS: 161 16:05:10 -342.817875 17.1089 BFGS: 162 16:05:10 -344.476465 17.5277 BFGS: 163 16:05:10 -346.169181 17.8944 BFGS: 164 16:05:10 -347.894369 18.2425 BFGS: 165 16:05:10 -349.660547 18.5975 BFGS: 166 16:05:10 -351.477913 18.9057 BFGS: 167 16:05:10 -353.326919 19.2582 BFGS: 168 16:05:10 -355.241576 19.6486 BFGS: 169 16:05:10 -357.233593 20.0195 BFGS: 170 16:05:10 -359.310774 20.4289 BFGS: 171 16:05:10 -361.496948 20.8605 BFGS: 172 16:05:10 -363.808904 21.3052 BFGS: 173 16:05:10 -366.266793 21.7745 BFGS: 174 16:05:10 -368.890395 22.2869 BFGS: 175 16:05:11 -371.701918 22.7883 BFGS: 176 16:05:11 -374.716879 23.3168 BFGS: 177 16:05:11 -377.959322 23.8699 BFGS: 178 16:05:11 -381.447443 24.4081 BFGS: 179 16:05:11 -385.196062 24.9674 BFGS: 180 16:05:11 -389.219325 25.5395 BFGS: 181 16:05:11 -393.524320 26.1012 BFGS: 182 16:05:11 -398.125149 26.7005 BFGS: 183 16:05:11 -403.024051 27.2663 BFGS: 184 16:05:11 -408.224504 27.7954 BFGS: 185 16:05:11 -413.721455 28.2992 BFGS: 186 16:05:11 -419.502551 28.7516 BFGS: 187 16:05:11 -425.552251 29.1680 BFGS: 188 16:05:11 -431.839354 29.4839 BFGS: 189 16:05:11 -438.329562 29.6924 BFGS: 190 16:05:11 -444.973321 29.7690 BFGS: 191 16:05:11 -451.704326 29.6576 BFGS: 192 16:05:12 -458.450506 29.3293 BFGS: 193 16:05:12 -465.121759 28.7844 BFGS: 194 16:05:12 -471.610084 27.8511 BFGS: 195 16:05:12 -477.839929 26.5532 BFGS: 196 16:05:12 -483.691221 24.8365 BFGS: 197 16:05:13 -489.068975 22.6307 BFGS: 198 16:05:13 -493.750925 19.9432 BFGS: 199 16:05:13 -497.608056 16.8471 BFGS: 200 16:05:13 -500.602164 13.3677 BFGS: 201 16:05:13 -502.791576 9.4498 BFGS: 202 16:05:13 -504.075128 5.2192 BFGS: 203 16:05:13 -504.543307 0.7830 BFGS: 204 16:05:13 -504.507469 2.5507 BFGS: 205 16:05:13 -504.565084 0.6343 BFGS: 206 16:05:14 -504.566574 0.8224 BFGS: 207 16:05:14 -504.567765 1.0521 BFGS: 208 16:05:14 -504.568170 1.0920 BFGS: 209 16:05:14 -504.573987 1.6321 BFGS: 210 16:05:14 -504.585782 2.5622 BFGS: 211 16:05:14 -504.663691 6.2004 BFGS: 212 16:05:14 -504.874001 8.6155 BFGS: 213 16:05:14 -505.244363 10.4731 BFGS: 214 16:05:15 -505.773715 12.0276 BFGS: 215 16:05:15 -506.457763 13.4399 BFGS: 216 16:05:15 -507.286662 14.6390 BFGS: 217 16:05:15 -508.255726 15.6864 BFGS: 218 16:05:15 -509.362664 16.7105 BFGS: 219 16:05:15 -510.598909 17.6050 BFGS: 220 16:05:15 -511.963732 18.4026 BFGS: 221 16:05:15 -513.458495 19.2165 BFGS: 222 16:05:15 -515.070541 19.9075 BFGS: 223 16:05:15 -516.811280 20.6372 BFGS: 224 16:05:16 -518.671219 21.2405 BFGS: 225 16:05:16 -520.653741 21.8555 BFGS: 226 16:05:16 -522.747718 22.4190 BFGS: 227 16:05:16 -524.956936 22.9437 BFGS: 228 16:05:16 -527.280655 23.4648 BFGS: 229 16:05:16 -529.701243 23.9116 BFGS: 230 16:05:16 -532.229367 24.4433 BFGS: 231 16:05:16 -534.830567 24.7822 BFGS: 232 16:05:16 -537.531492 25.1189 BFGS: 233 16:05:16 -540.313496 25.4208 BFGS: 234 16:05:16 -543.159272 25.6693 BFGS: 235 16:05:17 -546.060192 25.8656 BFGS: 236 16:05:17 -549.006220 25.9585 BFGS: 237 16:05:17 -552.021845 26.1162 BFGS: 238 16:05:17 -555.011906 26.1290 BFGS: 239 16:05:17 -557.982327 26.0313 BFGS: 240 16:05:17 -560.915928 25.8428 BFGS: 241 16:05:17 -563.778689 25.5203 BFGS: 242 16:05:17 -566.554594 25.1142 BFGS: 243 16:05:17 -569.210510 24.5122 BFGS: 244 16:05:17 -571.761919 23.8259 BFGS: 245 16:05:17 -574.152960 23.0218 BFGS: 246 16:05:17 -576.350584 22.0494 BFGS: 247 16:05:17 -578.355152 21.0305 BFGS: 248 16:05:17 -580.141666 19.7797 BFGS: 249 16:05:18 -581.723286 18.4475 BFGS: 250 16:05:18 -583.084892 17.0184 BFGS: 251 16:05:18 -584.227924 15.4995 BFGS: 252 16:05:18 -585.158995 13.8665 BFGS: 253 16:05:18 -585.906910 12.2107 BFGS: 254 16:05:18 -586.480527 10.4052 BFGS: 255 16:05:18 -586.927850 8.6052 BFGS: 256 16:05:18 -587.283780 6.6234 BFGS: 257 16:05:18 -587.605182 4.5255 BFGS: 258 16:05:19 -587.928894 3.4015 BFGS: 259 16:05:19 -588.260241 2.8428 BFGS: 260 16:05:19 -588.435874 1.5292 BFGS: 261 16:05:19 -588.509507 0.8581 BFGS: 262 16:05:19 -588.523683 0.1834 BFGS: 263 16:05:19 -588.524136 0.0137 BFGS: 264 16:05:19 -588.524144 0.0044 BFGS: 265 16:05:19 -588.524145 0.0006 BFGS: 266 16:05:19 -588.524145 0.0000 BFGS: 267 16:05:20 -588.524145 0.0000 BFGS: 268 16:05:20 -588.524145 0.0000 BFGS: 269 16:05:20 -588.524145 0.0000 BFGS: 270 16:05:20 -588.524145 0.0000 BFGS: 271 16:05:20 -588.524145 0.0000 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.