element(s): ['C', 'H', 'O'] AFLOW prototype label: AB2C2_oP20_33_a_2a_2a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.5323', '0.35847821', '0.51579427', '0.83830444', '0.68631512', '0.16393042', '0.85038795', '0.96242522', '0.8610639', '0.89557039', '0.57328414', '0.31467024', '0.90659585', '0.85438023', '0.99972178', '0.72108519', '0.65371174', '0.15326365'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'O', 'O'] representative atom coordinates = [[0.83830444 0.68631512 0.16393042] [0.85038795 0.96242522 0.8610639 ] [0.89557039 0.57328414 0.31467024] [0.90659585 0.85438023 0.99972178] [0.72108519 0.65371174 0.15326365]] spacegroup = 33 cell = [[10.5323, 0, 0], [0, 3.7756, 0], [0, 0, 5.4325]] ========================================= Step Time Energy fmax BFGS: 0 14:06:51 -50.367098 152.2197 BFGS: 1 14:06:51 -83.529896 49.5103 BFGS: 2 14:06:51 -90.586148 37.4756 BFGS: 3 14:06:51 -90.468202 34.7855 BFGS: 4 14:06:51 -91.617139 27.7687 BFGS: 5 14:06:51 -97.611373 10.4316 BFGS: 6 14:06:51 -99.788544 8.3899 BFGS: 7 14:06:51 -102.043846 13.7993 BFGS: 8 14:06:51 -105.709749 12.7127 BFGS: 9 14:06:51 -109.929922 13.7113 BFGS: 10 14:06:51 -113.218021 15.4758 BFGS: 11 14:06:51 -113.857141 16.6559 BFGS: 12 14:06:51 -114.819093 10.6352 BFGS: 13 14:06:51 -115.571148 8.8513 BFGS: 14 14:06:51 -116.440730 7.0308 BFGS: 15 14:06:51 -116.984771 3.2418 BFGS: 16 14:06:51 -117.368100 5.4142 BFGS: 17 14:06:51 -117.769178 7.3853 BFGS: 18 14:06:51 -118.197866 9.4029 BFGS: 19 14:06:52 -118.633466 11.4189 BFGS: 20 14:06:52 -119.067392 13.2447 BFGS: 21 14:06:52 -119.497574 14.8393 BFGS: 22 14:06:52 -119.934485 16.1341 BFGS: 23 14:06:52 -120.383822 17.1968 BFGS: 24 14:06:52 -120.850361 18.0872 BFGS: 25 14:06:52 -121.331759 18.8388 BFGS: 26 14:06:52 -121.827667 19.4914 BFGS: 27 14:06:52 -122.336420 20.0711 BFGS: 28 14:06:52 -122.854063 20.5845 BFGS: 29 14:06:52 -123.377576 21.0370 BFGS: 30 14:06:52 -123.903449 21.4332 BFGS: 31 14:06:52 -124.436639 21.7783 BFGS: 32 14:06:52 -124.978874 21.9778 BFGS: 33 14:06:52 -125.567494 22.0708 BFGS: 34 14:06:52 -126.276426 22.0307 BFGS: 35 14:06:52 -127.229204 21.8248 BFGS: 36 14:06:52 -128.481408 21.7611 BFGS: 37 14:06:52 -130.176079 21.7902 BFGS: 38 14:06:52 -132.388680 21.9182 BFGS: 39 14:06:52 -135.161713 22.1654 BFGS: 40 14:06:52 -136.946306 23.0149 BFGS: 41 14:06:52 -138.519140 23.4737 BFGS: 42 14:06:52 -139.639011 22.8262 BFGS: 43 14:06:52 -140.681278 21.9680 BFGS: 44 14:06:52 -141.686883 21.1654 BFGS: 45 14:06:52 -142.667107 20.4222 BFGS: 46 14:06:52 -143.630879 19.6893 BFGS: 47 14:06:52 -144.591825 18.8639 BFGS: 48 14:06:52 -145.569101 18.3970 BFGS: 49 14:06:52 -146.547870 16.6966 BFGS: 50 14:06:52 -147.532580 15.1781 BFGS: 51 14:06:53 -148.516925 13.5778 BFGS: 52 14:06:53 -149.508362 11.9244 BFGS: 53 14:06:53 -150.512109 11.7790 BFGS: 54 14:06:53 -151.536079 11.7381 BFGS: 55 14:06:53 -152.585460 11.6812 BFGS: 56 14:06:53 -153.661823 11.6023 BFGS: 57 14:06:53 -154.764628 11.5002 BFGS: 58 14:06:53 -155.886849 11.3912 BFGS: 59 14:06:53 -157.019504 11.3108 BFGS: 60 14:06:53 -158.167207 11.3085 BFGS: 61 14:06:53 -159.348306 11.9729 BFGS: 62 14:06:53 -160.601042 14.5366 BFGS: 63 14:06:53 -161.893911 16.9601 BFGS: 64 14:06:54 -163.253087 19.1131 BFGS: 65 14:06:54 -164.672738 20.8290 BFGS: 66 14:06:54 -166.093628 21.9989 BFGS: 67 14:06:54 -167.439203 22.6891 BFGS: 68 14:06:54 -168.660128 23.0732 BFGS: 69 14:06:54 -169.765713 23.3159 BFGS: 70 14:06:54 -170.809976 23.5046 BFGS: 71 14:06:55 -171.887758 23.6497 BFGS: 72 14:06:55 -172.907976 23.8251 BFGS: 73 14:06:55 -173.785772 24.0136 BFGS: 74 14:06:55 -174.627822 24.1325 BFGS: 75 14:06:55 -175.458176 24.2063 BFGS: 76 14:06:56 -176.281154 24.2563 BFGS: 77 14:06:56 -177.096736 24.2939 BFGS: 78 14:06:56 -177.899142 24.3273 BFGS: 79 14:06:56 -178.667932 24.3584 BFGS: 80 14:06:56 -179.399202 24.3943 BFGS: 81 14:06:57 -180.112528 24.4302 BFGS: 82 14:06:57 -180.844417 24.4456 BFGS: 83 14:06:57 -181.632063 24.4182 BFGS: 84 14:06:57 -182.460251 24.3597 BFGS: 85 14:06:58 -183.315633 24.2845 BFGS: 86 14:06:58 -184.205428 24.1920 BFGS: 87 14:06:58 -185.105081 24.0926 BFGS: 88 14:06:58 -186.018545 23.9837 BFGS: 89 14:06:58 -186.965791 23.8639 BFGS: 90 14:06:58 -187.908215 23.7451 BFGS: 91 14:06:59 -188.845346 23.6361 BFGS: 92 14:06:59 -189.805935 23.5094 BFGS: 93 14:06:59 -190.785008 23.3714 BFGS: 94 14:06:59 -191.750205 23.2347 BFGS: 95 14:06:59 -192.710750 23.0884 BFGS: 96 14:06:59 -193.666668 22.9280 BFGS: 97 14:07:00 -194.632189 22.7552 BFGS: 98 14:07:00 -195.624115 22.5553 BFGS: 99 14:07:00 -196.605565 22.3407 BFGS: 100 14:07:00 -197.576527 22.1048 BFGS: 101 14:07:01 -198.528213 21.8546 BFGS: 102 14:07:01 -199.465181 21.5856 BFGS: 103 14:07:01 -200.402693 21.2916 BFGS: 104 14:07:01 -201.353578 20.9700 BFGS: 105 14:07:02 -202.337055 20.6069 BFGS: 106 14:07:02 -203.314596 20.2197 BFGS: 107 14:07:02 -204.236302 19.8278 BFGS: 108 14:07:02 -205.124241 19.4307 BFGS: 109 14:07:03 -206.068600 19.0160 BFGS: 110 14:07:03 -207.161257 18.5322 BFGS: 111 14:07:03 -208.333542 17.9878 BFGS: 112 14:07:03 -209.283790 17.4835 BFGS: 113 14:07:03 -210.049739 17.0322 BFGS: 114 14:07:04 -212.565945 15.5410 BFGS: 115 14:07:04 -215.859589 13.9036 BFGS: 116 14:07:04 -219.134070 15.0440 BFGS: 117 14:07:04 -220.944018 14.9484 BFGS: 118 14:07:05 -222.466197 14.5379 BFGS: 119 14:07:05 -223.825037 14.2205 BFGS: 120 14:07:05 -225.103711 13.9351 BFGS: 121 14:07:05 -226.402367 13.7337 BFGS: 122 14:07:05 -227.665104 13.5724 BFGS: 123 14:07:06 -228.961555 13.4296 BFGS: 124 14:07:06 -230.259740 13.3051 BFGS: 125 14:07:06 -231.555303 13.1790 BFGS: 126 14:07:06 -232.845443 13.0389 BFGS: 127 14:07:07 -234.137931 12.8983 BFGS: 128 14:07:07 -235.434996 12.7408 BFGS: 129 14:07:07 -236.741597 12.5814 BFGS: 130 14:07:08 -238.058291 13.7457 BFGS: 131 14:07:08 -239.391249 15.1544 BFGS: 132 14:07:08 -240.738610 16.5718 BFGS: 133 14:07:09 -242.106865 18.0750 BFGS: 134 14:07:09 -243.483317 19.5115 BFGS: 135 14:07:09 -244.918382 21.5075 BFGS: 136 14:07:10 -246.312579 23.0865 BFGS: 137 14:07:10 -247.703438 24.6743 BFGS: 138 14:07:10 -249.093576 26.2602 BFGS: 139 14:07:11 -250.477773 27.8155 BFGS: 140 14:07:11 -251.855662 29.2948 BFGS: 141 14:07:11 -253.223697 30.6898 BFGS: 142 14:07:12 -254.587578 31.9982 BFGS: 143 14:07:12 -255.942605 33.2523 BFGS: 144 14:07:12 -257.293926 34.4590 BFGS: 145 14:07:12 -258.644324 35.6314 BFGS: 146 14:07:13 -260.002053 36.7661 BFGS: 147 14:07:13 -261.380234 37.8521 BFGS: 148 14:07:13 -262.798582 38.8386 BFGS: 149 14:07:13 -264.270924 39.6735 BFGS: 150 14:07:14 -265.827972 40.1949 BFGS: 151 14:07:14 -267.454445 40.3498 BFGS: 152 14:07:14 -269.163853 40.0260 BFGS: 153 14:07:14 -270.969839 39.1730 BFGS: 154 14:07:15 -272.887606 37.8741 BFGS: 155 14:07:15 -274.917735 36.2463 BFGS: 156 14:07:15 -277.074408 34.4096 BFGS: 157 14:07:16 -279.373249 32.4655 BFGS: 158 14:07:16 -281.856836 30.4736 BFGS: 159 14:07:17 -284.580156 28.4864 BFGS: 160 14:07:17 -287.645441 26.5098 BFGS: 161 14:07:18 -291.163331 26.3708 BFGS: 162 14:07:18 -295.277536 28.1049 BFGS: 163 14:07:18 -300.006034 29.7216 BFGS: 164 14:07:19 -304.894133 30.8263 BFGS: 165 14:07:19 -308.776699 31.0039 BFGS: 166 14:07:20 -311.958275 30.8321 BFGS: 167 14:07:20 -314.945425 30.8087 BFGS: 168 14:07:20 -317.894205 30.8641 BFGS: 169 14:07:21 -320.789128 30.9401 BFGS: 170 14:07:21 -323.655662 30.9869 BFGS: 171 14:07:21 -326.453267 30.9933 BFGS: 172 14:07:22 -329.194130 30.9697 BFGS: 173 14:07:22 -331.806074 30.8793 BFGS: 174 14:07:22 -334.355730 30.7092 BFGS: 175 14:07:23 -336.732345 30.7977 BFGS: 176 14:07:23 -339.080431 32.2779 BFGS: 177 14:07:23 -341.266497 33.8878 BFGS: 178 14:07:24 -343.432374 35.1921 BFGS: 179 14:07:24 -345.510302 36.4922 BFGS: 180 14:07:24 -347.585712 37.6258 BFGS: 181 14:07:25 -349.634801 38.7410 BFGS: 182 14:07:25 -351.704614 39.7713 BFGS: 183 14:07:25 -353.781320 40.7992 BFGS: 184 14:07:26 -355.890665 41.8028 BFGS: 185 14:07:26 -358.023108 42.8155 BFGS: 186 14:07:26 -360.191675 43.8254 BFGS: 187 14:07:27 -362.390785 44.8430 BFGS: 188 14:07:27 -364.627226 45.8421 BFGS: 189 14:07:28 -366.894026 46.8417 BFGS: 190 14:07:28 -369.195338 47.8215 BFGS: 191 14:07:28 -371.526599 48.7760 BFGS: 192 14:07:29 -373.888506 49.6966 BFGS: 193 14:07:29 -376.272470 50.5862 BFGS: 194 14:07:29 -378.681209 51.4077 BFGS: 195 14:07:30 -381.098113 52.2046 BFGS: 196 14:07:30 -383.534517 52.8992 BFGS: 197 14:07:31 -385.972692 53.5232 BFGS: 198 14:07:31 -388.419197 54.0278 BFGS: 199 14:07:32 -390.854604 54.4455 BFGS: 200 14:07:32 -393.285538 54.6999 BFGS: 201 14:07:32 -395.687192 54.8109 BFGS: 202 14:07:33 -398.067263 54.6928 BFGS: 203 14:07:33 -400.402660 54.4033 BFGS: 204 14:07:33 -402.696073 53.8366 BFGS: 205 14:07:34 -404.930627 53.0382 BFGS: 206 14:07:34 -407.105910 51.9602 BFGS: 207 14:07:35 -409.215306 50.6759 BFGS: 208 14:07:35 -411.274577 49.1233 BFGS: 209 14:07:36 -413.286176 47.3798 BFGS: 210 14:07:36 -415.267173 45.2954 BFGS: 211 14:07:36 -417.201668 43.0878 BFGS: 212 14:07:36 -419.067509 40.3313 BFGS: 213 14:07:37 -420.859894 37.5701 BFGS: 214 14:07:37 -422.587889 33.3807 BFGS: 215 14:07:37 -423.990463 30.4685 BFGS: 216 14:07:37 -425.026903 26.2514 BFGS: 217 14:07:38 -426.107137 23.5212 BFGS: 218 14:07:38 -426.880201 20.5700 BFGS: 219 14:07:38 -427.739362 19.7995 BFGS: 220 14:07:39 -428.477489 21.4371 BFGS: 221 14:07:39 -429.284007 23.1663 BFGS: 222 14:07:40 -430.033092 24.8328 BFGS: 223 14:07:40 -430.854657 26.5606 BFGS: 224 14:07:41 -431.675597 28.1977 BFGS: 225 14:07:41 -432.522393 29.6804 BFGS: 226 14:07:41 -433.359143 30.9043 BFGS: 227 14:07:42 -434.182582 31.8192 BFGS: 228 14:07:42 -435.021910 32.4860 BFGS: 229 14:07:42 -435.880565 32.8865 BFGS: 230 14:07:43 -436.772064 33.6670 BFGS: 231 14:07:43 -437.700128 34.4666 BFGS: 232 14:07:43 -438.672477 35.0914 BFGS: 233 14:07:44 -439.693953 35.5556 BFGS: 234 14:07:44 -440.768397 35.8848 BFGS: 235 14:07:44 -441.894061 36.1055 BFGS: 236 14:07:44 -443.070067 36.2451 BFGS: 237 14:07:45 -444.291815 36.3275 BFGS: 238 14:07:46 -445.550515 36.3741 BFGS: 239 14:07:46 -446.840050 36.4046 BFGS: 240 14:07:47 -448.152442 36.4288 BFGS: 241 14:07:47 -449.479587 36.4545 BFGS: 242 14:07:48 -450.803532 36.4927 BFGS: 243 14:07:49 -452.132752 36.5088 BFGS: 244 14:07:49 -453.473987 36.4901 BFGS: 245 14:07:49 -454.830983 36.4190 BFGS: 246 14:07:50 -456.204797 36.2750 BFGS: 247 14:07:50 -457.597735 36.0505 BFGS: 248 14:07:51 -459.006475 35.7396 BFGS: 249 14:07:51 -460.431752 35.3518 BFGS: 250 14:07:51 -461.872403 34.8673 BFGS: 251 14:07:52 -463.330017 34.2971 BFGS: 252 14:07:52 -464.806670 33.6452 BFGS: 253 14:07:53 -466.301582 32.9248 BFGS: 254 14:07:53 -467.813007 32.1409 BFGS: 255 14:07:54 -469.349559 31.2916 BFGS: 256 14:07:54 -470.912475 30.3863 BFGS: 257 14:07:55 -472.509860 29.4041 BFGS: 258 14:07:55 -474.150709 28.3357 BFGS: 259 14:07:56 -475.845255 27.1765 BFGS: 260 14:07:56 -477.607753 27.5981 BFGS: 261 14:07:56 -479.458046 28.1859 BFGS: 262 14:07:57 -481.416607 28.6974 BFGS: 263 14:07:57 -483.321532 29.0518 BFGS: 264 14:07:58 -485.127563 29.1919 BFGS: 265 14:07:58 -486.780290 29.0167 BFGS: 266 14:07:59 -488.253667 28.3689 BFGS: 267 14:07:59 -489.612432 26.9684 BFGS: 268 14:08:00 -490.532205 25.5826 BFGS: 269 14:08:00 -491.328045 24.2741 BFGS: 270 14:08:01 -492.110167 22.9627 BFGS: 271 14:08:01 -492.920428 21.6265 BFGS: 272 14:08:02 -493.773745 20.2366 BFGS: 273 14:08:02 -494.676136 18.8154 BFGS: 274 14:08:03 -495.632598 17.3537 BFGS: 275 14:08:03 -496.647962 15.8662 BFGS: 276 14:08:04 -497.725978 14.3612 BFGS: 277 14:08:04 -498.871457 13.4467 BFGS: 278 14:08:05 -500.077013 13.2099 BFGS: 279 14:08:05 -501.344760 13.1496 BFGS: 280 14:08:06 -502.662780 12.8397 BFGS: 281 14:08:06 -504.020463 12.3094 BFGS: 282 14:08:07 -505.399373 11.5740 BFGS: 283 14:08:07 -506.772135 10.6661 BFGS: 284 14:08:08 -508.032072 9.6599 BFGS: 285 14:08:08 -509.012615 8.7983 BFGS: 286 14:08:08 -509.678105 8.3042 BFGS: 287 14:08:09 -510.248958 8.0899 BFGS: 288 14:08:09 -510.780045 8.0188 BFGS: 289 14:08:10 -511.293929 8.1160 BFGS: 290 14:08:10 -511.778213 8.2208 BFGS: 291 14:08:11 -512.233131 8.4153 BFGS: 292 14:08:11 -512.654222 8.6070 BFGS: 293 14:08:11 -513.037380 8.8414 BFGS: 294 14:08:12 -513.385723 9.0853 BFGS: 295 14:08:12 -513.702710 9.3398 BFGS: 296 14:08:13 -513.990926 9.5973 BFGS: 297 14:08:13 -514.257531 9.8465 BFGS: 298 14:08:14 -514.506237 10.0888 BFGS: 299 14:08:14 -514.741004 10.3179 BFGS: 300 14:08:14 -514.965614 10.5272 BFGS: 301 14:08:15 -515.181399 10.7285 BFGS: 302 14:08:16 -515.390420 10.9111 BFGS: 303 14:08:16 -515.594899 11.0787 BFGS: 304 14:08:17 -515.795604 11.2304 BFGS: 305 14:08:17 -515.992725 11.3543 BFGS: 306 14:08:18 -516.187680 11.4644 BFGS: 307 14:08:18 -516.378905 11.5542 BFGS: 308 14:08:19 -516.568545 11.6223 BFGS: 309 14:08:19 -516.754912 11.6660 BFGS: 310 14:08:20 -516.936041 11.6555 BFGS: 311 14:08:20 -517.113773 11.6183 BFGS: 312 14:08:21 -517.295259 12.5851 BFGS: 313 14:08:21 -517.489296 13.7359 BFGS: 314 14:08:22 -517.695379 14.8896 BFGS: 315 14:08:22 -517.911785 16.0546 BFGS: 316 14:08:22 -518.140679 17.2314 BFGS: 317 14:08:23 -518.382926 18.4013 BFGS: 318 14:08:24 -518.638422 19.5733 BFGS: 319 14:08:24 -518.905283 20.7470 BFGS: 320 14:08:25 -519.184029 21.8978 BFGS: 321 14:08:26 -519.476159 23.0695 BFGS: 322 14:08:26 -519.783354 24.1996 BFGS: 323 14:08:27 -520.107311 25.3160 BFGS: 324 14:08:27 -520.448820 26.4135 BFGS: 325 14:08:28 -520.806963 27.4993 BFGS: 326 14:08:29 -521.184110 28.5390 BFGS: 327 14:08:29 -521.581511 29.5517 BFGS: 328 14:08:29 -522.002479 30.4922 BFGS: 329 14:08:29 -522.447090 31.4016 BFGS: 330 14:08:30 -522.918081 32.2152 BFGS: 331 14:08:30 -523.416004 32.9997 BFGS: 332 14:08:31 -523.942964 33.6644 BFGS: 333 14:08:31 -524.499079 34.3043 BFGS: 334 14:08:32 -525.083686 34.8046 BFGS: 335 14:08:33 -525.696385 35.3297 BFGS: 336 14:08:33 -526.339389 35.6293 BFGS: 337 14:08:34 -527.008629 36.1155 BFGS: 338 14:08:34 -527.701137 35.7903 BFGS: 339 14:08:35 -528.397096 35.6821 BFGS: 340 14:08:36 -529.145821 35.8708 BFGS: 341 14:08:36 -529.919594 36.0910 BFGS: 342 14:08:37 -530.719580 36.1962 BFGS: 343 14:08:38 -531.538395 36.3490 BFGS: 344 14:08:39 -532.382856 36.3527 BFGS: 345 14:08:39 -533.242267 36.4789 BFGS: 346 14:08:40 -534.131501 36.3209 BFGS: 347 14:08:40 -535.000124 36.9796 BFGS: 348 14:08:41 -535.890244 37.4416 BFGS: 349 14:08:41 -536.852454 37.2636 BFGS: 350 14:08:42 -537.819320 37.2619 BFGS: 351 14:08:43 -538.812726 37.1949 BFGS: 352 14:08:43 -539.825108 37.1563 BFGS: 353 14:08:44 -540.860412 37.1101 BFGS: 354 14:08:44 -541.919230 37.0792 BFGS: 355 14:08:45 -543.003578 37.0547 BFGS: 356 14:08:45 -544.111872 37.0343 BFGS: 357 14:08:46 -545.245060 37.0238 BFGS: 358 14:08:46 -546.403681 37.0209 BFGS: 359 14:08:47 -547.587234 37.0328 BFGS: 360 14:08:47 -548.797725 37.0604 BFGS: 361 14:08:48 -550.035096 37.1038 BFGS: 362 14:08:49 -551.299861 37.1453 BFGS: 363 14:08:49 -552.591174 37.2015 BFGS: 364 14:08:50 -553.908808 37.2700 BFGS: 365 14:08:51 -555.253466 37.3454 BFGS: 366 14:08:51 -556.625385 37.4357 BFGS: 367 14:08:52 -558.022954 37.5333 BFGS: 368 14:08:53 -559.445629 37.6386 BFGS: 369 14:08:53 -560.892920 37.7502 BFGS: 370 14:08:54 -562.363739 37.8680 BFGS: 371 14:08:55 -563.859541 37.9830 BFGS: 372 14:08:55 -565.375607 38.1153 BFGS: 373 14:08:56 -566.912865 38.2361 BFGS: 374 14:08:56 -568.468536 38.3641 BFGS: 375 14:08:57 -570.042229 38.4795 BFGS: 376 14:08:57 -571.631209 38.5973 BFGS: 377 14:08:58 -573.234579 38.7165 BFGS: 378 14:08:59 -574.849501 38.8170 BFGS: 379 14:08:59 -576.473667 38.9015 BFGS: 380 14:09:00 -578.104911 38.9709 BFGS: 381 14:09:00 -579.740130 39.0313 BFGS: 382 14:09:01 -581.378718 39.0845 BFGS: 383 14:09:02 -583.017869 39.1304 BFGS: 384 14:09:03 -584.656401 39.1678 BFGS: 385 14:09:03 -586.290615 39.2034 BFGS: 386 14:09:04 -587.915919 39.2436 BFGS: 387 14:09:05 -589.529028 39.2912 BFGS: 388 14:09:05 -591.127738 39.3595 BFGS: 389 14:09:06 -592.786906 39.5691 BFGS: 390 14:09:06 -594.437417 39.7871 BFGS: 391 14:09:07 -596.094460 40.0322 BFGS: 392 14:09:08 -597.763668 40.2922 BFGS: 393 14:09:08 -599.440170 40.5890 BFGS: 394 14:09:09 -601.126019 40.8832 BFGS: 395 14:09:09 -602.825341 41.1954 BFGS: 396 14:09:10 -604.538460 41.5049 BFGS: 397 14:09:10 -606.258984 41.8227 BFGS: 398 14:09:11 -607.999545 42.1211 BFGS: 399 14:09:12 -609.756213 42.4119 BFGS: 400 14:09:12 -611.528112 42.6796 BFGS: 401 14:09:13 -613.322077 42.9148 BFGS: 402 14:09:14 -615.134511 43.1195 BFGS: 403 14:09:15 -616.966498 43.2861 BFGS: 404 14:09:15 -618.833899 43.3871 BFGS: 405 14:09:16 -620.719449 43.4568 BFGS: 406 14:09:17 -622.645764 43.5682 BFGS: 407 14:09:17 -624.587889 43.9839 BFGS: 408 14:09:18 -626.584841 44.2326 BFGS: 409 14:09:18 -628.589979 44.3489 BFGS: 410 14:09:19 -630.655704 44.2731 BFGS: 411 14:09:19 -632.694359 44.0385 BFGS: 412 14:09:20 -634.662088 43.5844 BFGS: 413 14:09:21 -636.658808 42.9384 BFGS: 414 14:09:22 -638.177587 42.2752 BFGS: 415 14:09:22 -639.933699 41.2884 BFGS: 416 14:09:23 -641.272819 40.3942 BFGS: 417 14:09:24 -642.632540 39.3060 BFGS: 418 14:09:25 -643.841941 38.2796 BFGS: 419 14:09:26 -645.054205 37.1398 BFGS: 420 14:09:27 -646.199535 36.0500 BFGS: 421 14:09:28 -647.373443 37.9417 BFGS: 422 14:09:28 -648.517482 39.7971 BFGS: 423 14:09:29 -649.721504 41.7041 BFGS: 424 14:09:30 -650.900436 43.4304 BFGS: 425 14:09:31 -652.177972 45.2073 BFGS: 426 14:09:32 -653.413239 46.8353 BFGS: 427 14:09:32 -654.775658 48.6110 BFGS: 428 14:09:33 -656.104800 50.2976 BFGS: 429 14:09:34 -657.540519 52.0339 BFGS: 430 14:09:35 -658.984684 53.7305 BFGS: 431 14:09:36 -660.523765 55.4757 BFGS: 432 14:09:36 -662.064979 57.1012 BFGS: 433 14:09:37 -663.622056 58.6154 BFGS: 434 14:09:38 -665.178973 59.9740 BFGS: 435 14:09:39 -666.778175 61.1251 BFGS: 436 14:09:39 -668.364553 62.0735 BFGS: 437 14:09:40 -670.043130 62.7796 BFGS: 438 14:09:41 -671.731254 63.0038 BFGS: 439 14:09:42 -673.560421 62.8561 BFGS: 440 14:09:42 -675.404450 62.1413 BFGS: 441 14:09:43 -677.512737 60.7727 BFGS: 442 14:09:44 -679.696633 58.6832 BFGS: 443 14:09:44 -682.240137 55.6799 BFGS: 444 14:09:45 -685.024633 51.6555 BFGS: 445 14:09:45 -688.240926 46.5380 BFGS: 446 14:09:46 -691.811417 45.2827 BFGS: 447 14:09:46 -695.404684 44.5944 BFGS: 448 14:09:47 -698.841716 43.7025 BFGS: 449 14:09:48 -702.286030 41.7518 BFGS: 450 14:09:48 -705.517364 40.2016 BFGS: 451 14:09:50 -708.727742 37.4842 BFGS: 452 14:09:50 -711.755558 34.9441 BFGS: 453 14:09:51 -714.673937 31.4663 BFGS: 454 14:09:51 -717.322689 28.3030 BFGS: 455 14:09:52 -719.662841 23.4599 BFGS: 456 14:09:52 -721.310026 20.9122 BFGS: 457 14:09:53 -722.443992 23.5537 BFGS: 458 14:09:53 -723.324954 24.7280 BFGS: 459 14:09:54 -724.221449 24.1031 BFGS: 460 14:09:55 -725.349650 21.3358 BFGS: 461 14:09:55 -726.498046 16.3689 BFGS: 462 14:09:56 -727.378201 11.9674 BFGS: 463 14:09:57 -728.058337 13.3130 BFGS: 464 14:09:57 -728.599692 14.0899 BFGS: 465 14:09:58 -729.091266 14.3002 BFGS: 466 14:09:58 -729.697024 15.4330 BFGS: 467 14:09:58 -730.773589 18.5208 BFGS: 468 14:09:59 -732.181931 20.4785 BFGS: 469 14:09:59 -733.528515 19.3373 BFGS: 470 14:09:59 -734.478863 16.9531 BFGS: 471 14:10:00 -734.975786 14.8892 BFGS: 472 14:10:00 -735.622913 14.2693 BFGS: 473 14:10:01 -736.249633 15.4497 BFGS: 474 14:10:02 -736.951757 15.9002 BFGS: 475 14:10:02 -737.923798 16.7198 BFGS: 476 14:10:03 -738.875077 16.5215 BFGS: 477 14:10:04 -739.485830 16.4521 BFGS: 478 14:10:05 -740.027089 16.2859 BFGS: 479 14:10:05 -740.713027 16.4996 BFGS: 480 14:10:06 -741.507636 16.6484 BFGS: 481 14:10:07 -742.388190 16.8881 BFGS: 482 14:10:08 -743.361434 17.1396 BFGS: 483 14:10:08 -744.689760 16.9964 BFGS: 484 14:10:09 -745.645604 16.2398 BFGS: 485 14:10:10 -746.083259 17.2016 BFGS: 486 14:10:11 -746.289034 17.9784 BFGS: 487 14:10:11 -746.460354 18.3209 BFGS: 488 14:10:12 -746.629528 17.9308 BFGS: 489 14:10:13 -747.011433 16.8727 BFGS: 490 14:10:13 -747.543493 16.3337 BFGS: 491 14:10:14 -748.293725 15.7613 BFGS: 492 14:10:14 -748.766398 14.2611 BFGS: 493 14:10:15 -749.090575 12.5511 BFGS: 494 14:10:16 -749.297440 11.8505 BFGS: 495 14:10:17 -749.492191 13.3905 BFGS: 496 14:10:18 -749.766449 14.8747 BFGS: 497 14:10:18 -750.207453 16.4575 BFGS: 498 14:10:19 -751.108897 18.0895 BFGS: 499 14:10:20 -752.712833 19.5503 BFGS: 500 14:10:21 -754.535165 19.9337 BFGS: 501 14:10:21 -756.576739 19.9333 BFGS: 502 14:10:22 -758.750714 19.5454 BFGS: 503 14:10:23 -760.951444 18.1826 BFGS: 504 14:10:23 -762.918584 16.0119 BFGS: 505 14:10:24 -764.543671 13.1423 BFGS: 506 14:10:24 -765.721412 10.0644 BFGS: 507 14:10:25 -766.320667 9.1501 BFGS: 508 14:10:25 -766.500781 9.1785 BFGS: 509 14:10:26 -766.590190 9.9362 BFGS: 510 14:10:27 -766.622600 10.1995 BFGS: 511 14:10:27 -766.711486 11.3370 BFGS: 512 14:10:28 -766.825070 11.4956 BFGS: 513 14:10:28 -767.271800 11.8457 BFGS: 514 14:10:29 -768.644471 12.1044 BFGS: 515 14:10:29 -770.417599 12.9502 BFGS: 516 14:10:30 -772.195839 14.7585 BFGS: 517 14:10:31 -773.952563 15.5549 BFGS: 518 14:10:32 -775.786485 15.7921 BFGS: 519 14:10:33 -777.800755 14.9585 BFGS: 520 14:10:33 -779.616277 13.4286 BFGS: 521 14:10:34 -781.085778 10.6299 BFGS: 522 14:10:34 -782.139000 7.6799 BFGS: 523 14:10:35 -782.715894 4.6168 BFGS: 524 14:10:36 -782.816614 3.5233 BFGS: 525 14:10:36 -782.858737 3.1211 BFGS: 526 14:10:37 -782.878156 3.0372 BFGS: 527 14:10:39 -782.888793 3.0512 BFGS: 528 14:10:39 -782.892630 3.0241 BFGS: 529 14:10:40 -782.894602 3.0520 BFGS: 530 14:10:41 -782.896154 3.0170 BFGS: 531 14:10:42 -782.896907 3.0074 BFGS: 532 14:10:43 -782.897477 2.9854 BFGS: 533 14:10:43 -782.897706 2.9689 BFGS: 534 14:10:44 -782.897851 2.9646 BFGS: 535 14:10:44 -782.897895 2.9573 BFGS: 536 14:10:45 -782.897927 2.9590 BFGS: 537 14:10:45 -782.897931 2.9590 BFGS: 538 14:10:46 -782.897933 2.9612 BFGS: 539 14:10:47 -782.897934 2.9616 BFGS: 540 14:10:48 -782.897934 2.9625 BFGS: 541 14:10:49 -782.897935 2.9623 BFGS: 542 14:10:50 -782.897935 2.9622 BFGS: 543 14:10:51 -782.897935 2.9620 BFGS: 544 14:10:51 -782.897935 2.9618 BFGS: 545 14:10:52 -782.897936 2.9614 BFGS: 546 14:10:53 -782.897937 2.9608 BFGS: 547 14:10:54 -782.897941 2.9597 BFGS: 548 14:10:55 -782.897952 2.9581 BFGS: 549 14:10:55 -782.897979 2.9555 BFGS: 550 14:10:55 -782.898051 2.9512 BFGS: 551 14:10:56 -782.898243 2.9412 BFGS: 552 14:10:56 -782.898741 2.9433 BFGS: 553 14:10:57 -782.899874 2.9142 BFGS: 554 14:10:58 -782.903492 2.8803 BFGS: 555 14:10:59 -782.912276 2.8109 BFGS: 556 14:11:00 -782.935297 2.7031 BFGS: 557 14:11:00 -782.990965 2.7288 BFGS: 558 14:11:01 -783.113255 2.6321 BFGS: 559 14:11:01 -783.315467 2.7884 BFGS: 560 14:11:02 -783.507105 1.8193 BFGS: 561 14:11:03 -783.582945 0.6054 BFGS: 562 14:11:03 -783.592529 0.1060 BFGS: 563 14:11:04 -783.592997 0.0865 BFGS: 564 14:11:05 -783.593016 0.0729 BFGS: 565 14:11:05 -783.593017 0.0742 BFGS: 566 14:11:07 -783.593018 0.0751 BFGS: 567 14:11:07 -783.593018 0.0765 BFGS: 568 14:11:08 -783.593018 0.0769 BFGS: 569 14:11:08 -783.593019 0.0786 BFGS: 570 14:11:09 -783.593020 0.0804 BFGS: 571 14:11:10 -783.593024 0.0830 BFGS: 572 14:11:11 -783.593033 0.0854 BFGS: 573 14:11:11 -783.593056 0.0848 BFGS: 574 14:11:12 -783.593100 0.0746 BFGS: 575 14:11:13 -783.593160 0.0537 BFGS: 576 14:11:13 -783.593203 0.0253 BFGS: 577 14:11:14 -783.593214 0.0045 BFGS: 578 14:11:15 -783.593215 0.0008 BFGS: 579 14:11:16 -783.593215 0.0001 BFGS: 580 14:11:16 -783.593215 0.0000 BFGS: 581 14:11:17 -783.593215 0.0000 BFGS: 582 14:11:18 -783.593215 0.0000 BFGS: 583 14:11:18 -783.593215 0.0000 BFGS: 584 14:11:19 -783.593215 0.0000 BFGS: 585 14:11:19 -783.593215 0.0000 Minimization converged after 585 steps. Maximum force component: 6.1712049544100285e-09 eV/Angstrom Maximum stress component: 1.1466030297569433e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.86594696 0.93701081 0.99829592] [0.13405304 0.06298919 0.49829592] [0.36594696 0.56298919 0.99829592] [0.63405304 0.43701081 0.49829592] [0.70625782 0.21942823 0.99829592] [0.29374218 0.78057177 0.49829592] [0.20625782 0.28057177 0.99829592] [0.79374218 0.71942823 0.49829592] [0.9469692 0.73065387 0.49829592] [0.0530308 0.26934613 0.99829592] [0.4469692 0.76934613 0.49829592] [0.5530308 0.23065387 0.99829592] [0.88132603 0.55838174 0.99829592] [0.11867397 0.44161826 0.49829592] [0.38132603 0.94161826 0.99829592] [0.61867397 0.05838174 0.49829592] [0.61708452 0.75646272 0.99829592] [0.38291548 0.24353728 0.49829592] [0.11708452 0.74353728 0.99829592] [0.88291548 0.25646272 0.49829592]] cellpar = Cell([4.476501791792786, 3.616253122874454, 1.3683085303905782]) forces = [[ 3.39385386e-09 5.60663368e-09 2.26188735e-09] [-3.39385386e-09 -5.60663368e-09 2.26188735e-09] [ 3.39385386e-09 -5.60663368e-09 2.26188735e-09] [-3.39385386e-09 5.60663368e-09 2.26188735e-09] [ 2.79208173e-10 -1.37559299e-09 2.76014024e-10] [-2.79208173e-10 1.37559299e-09 2.76014024e-10] [ 2.79208173e-10 1.37559299e-09 2.76014024e-10] [-2.79208173e-10 -1.37559299e-09 2.76014024e-10] [ 1.18585174e-09 6.93285273e-10 -2.02244620e-09] [-1.18585174e-09 -6.93285273e-10 -2.02244620e-09] [ 1.18585174e-09 -6.93285273e-10 -2.02244620e-09] [-1.18585174e-09 6.93285273e-10 -2.02244620e-09] [-3.33110408e-09 -6.17120495e-09 7.13042182e-10] [ 3.33110408e-09 6.17120495e-09 7.13042182e-10] [-3.33110408e-09 6.17120495e-09 7.13042182e-10] [ 3.33110408e-09 -6.17120495e-09 7.13042182e-10] [-5.17723985e-09 -2.13282287e-10 -1.22848732e-09] [ 5.17723985e-09 2.13282287e-10 -1.22848732e-09] [-5.17723985e-09 2.13282287e-10 -1.22848732e-09] [ 5.17723985e-09 -2.13282287e-10 -1.22848732e-09]] stress = [1.14660303e-09 2.02760092e-10 7.80305632e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -39.17966076362764 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2C2_oP20_33_a_2a_2a, while relaxed is AB2C2_oP20_62_c_2c_2c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.