element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B6C4D_mP52_14_2e_6e_4e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.4338', '0.9789134', '0.97352586', '158.2231', '0.88044314', '0.34126712', '0.13540408', '0.17085913', '0.25246841', '0.26223931', '0.5016957', '0.47967664', '0.28635531', '0.48365771', '0.3905818', '0.39369325', '0.79963265', '0.38089751', '0.59694637', '0.74548457', '0.50615123', '0.6339237', '0.2504631', '0.070079933', '0.34454997', '0.40565729', '0.14386295', '0.36674114', '0.28355103', '0.14781445', '0.32895712', '0.74714865', '0.42254025', '0.054385444', '0.63515923', '0.43806028', '0.48028612', '0.011468092', '0.24588856', '0.2182006', '0.20984485', '0.34974695', '0.24191812'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O'] representative atom coordinates = [[0.11955686 0.34126712 0.74503906] [0.82914087 0.25246841 0.90861982] [0.4983043 0.47967664 0.21534039] [0.51634229 0.3905818 0.08996446] [0.20036735 0.38089751 0.20268628] [0.25451543 0.50615123 0.11156087] [0.7495369 0.07007993 0.90591313] [0.59434271 0.14386295 0.03891615] [0.71644897 0.14781445 0.95459391] [0.25285135 0.42254025 0.69276321] [0.36484077 0.43806028 0.15487311] [0.98853191 0.24588856 0.79326749] [0.79015515 0.34974695 0.96792673]] spacegroup = 14 cell = [[4.2728, 0, 0], [0, 11.1927, 0], [1.3371201595553, 0, 11.05049758558]] ========================================= Step Time Energy fmax BFGS: 0 14:01:16 -46.772409 741.9833 BFGS: 1 14:01:17 -183.054811 247.9373 BFGS: 2 14:01:18 -245.398954 201.8591 BFGS: 3 14:01:18 -267.855964 194.0419 BFGS: 4 14:01:18 -279.915480 188.5655 BFGS: 5 14:01:19 -296.713179 159.4275 BFGS: 6 14:01:19 -309.779824 131.0865 BFGS: 7 14:01:20 -321.317158 102.8985 BFGS: 8 14:01:20 -330.732682 72.6847 BFGS: 9 14:01:20 -335.978999 46.5385 BFGS: 10 14:01:21 -345.460151 30.5312 BFGS: 11 14:01:21 -339.757392 53.8212 BFGS: 12 14:01:21 -347.158715 44.9473 BFGS: 13 14:01:22 -348.694665 50.3746 BFGS: 14 14:01:22 -351.789074 15.9266 BFGS: 15 14:01:23 -354.849545 32.3395 BFGS: 16 14:01:23 -359.577476 30.9643 BFGS: 17 14:01:23 -364.315298 28.6490 BFGS: 18 14:01:23 -368.690486 28.1241 BFGS: 19 14:01:24 -372.961766 26.1959 BFGS: 20 14:01:24 -376.926260 22.5271 BFGS: 21 14:01:25 -380.810477 22.7766 BFGS: 22 14:01:26 -384.771978 24.1745 BFGS: 23 14:01:26 -388.755801 24.1946 BFGS: 24 14:01:27 -392.647410 23.4134 BFGS: 25 14:01:27 -396.296832 22.0954 BFGS: 26 14:01:28 -400.060761 27.0266 BFGS: 27 14:01:28 -403.809889 31.6632 BFGS: 28 14:01:28 -407.589154 36.5305 BFGS: 29 14:01:28 -411.164618 39.8888 BFGS: 30 14:01:29 -414.636341 44.0807 BFGS: 31 14:01:29 -417.483114 43.8860 BFGS: 32 14:01:30 -420.154429 44.7956 BFGS: 33 14:01:30 -422.617104 43.3226 BFGS: 34 14:01:30 -425.160072 41.9223 BFGS: 35 14:01:30 -427.706616 40.6117 BFGS: 36 14:01:30 -430.260796 39.3654 BFGS: 37 14:01:30 -432.783117 38.2931 BFGS: 38 14:01:30 -435.276082 37.1857 BFGS: 39 14:01:30 -437.751136 35.8076 BFGS: 40 14:01:30 -440.265875 33.2463 BFGS: 41 14:01:30 -442.703371 34.4640 BFGS: 42 14:01:30 -445.093889 35.4109 BFGS: 43 14:01:30 -447.862099 36.6263 BFGS: 44 14:01:31 -450.847479 36.9789 BFGS: 45 14:01:31 -454.012968 37.3475 BFGS: 46 14:01:31 -457.320922 37.4851 BFGS: 47 14:01:31 -460.763931 37.9139 BFGS: 48 14:01:31 -464.365163 38.9116 BFGS: 49 14:01:31 -468.223172 40.9685 BFGS: 50 14:01:31 -472.453162 44.0225 BFGS: 51 14:01:31 -477.001830 48.3175 BFGS: 52 14:01:31 -481.464671 53.6788 BFGS: 53 14:01:31 -485.913477 60.2502 BFGS: 54 14:01:31 -489.871797 66.8382 BFGS: 55 14:01:31 -493.439645 72.1465 BFGS: 56 14:01:31 -496.969472 77.0708 BFGS: 57 14:01:32 -500.053393 81.7248 BFGS: 58 14:01:32 -503.676270 81.9782 BFGS: 59 14:01:32 -507.482273 81.4162 BFGS: 60 14:01:32 -511.358387 81.1226 BFGS: 61 14:01:32 -515.008067 78.3629 BFGS: 62 14:01:32 -518.656195 74.7312 BFGS: 63 14:01:32 -522.193902 70.2988 BFGS: 64 14:01:32 -525.830303 64.5839 BFGS: 65 14:01:32 -529.495570 57.7680 BFGS: 66 14:01:32 -533.178380 49.6442 BFGS: 67 14:01:32 -536.782807 40.6436 BFGS: 68 14:01:33 -540.119747 35.0236 BFGS: 69 14:01:33 -543.477248 34.7724 BFGS: 70 14:01:34 -546.764843 32.4064 BFGS: 71 14:01:34 -550.198848 31.5709 BFGS: 72 14:01:34 -553.564769 29.2847 BFGS: 73 14:01:35 -556.973154 26.8544 BFGS: 74 14:01:35 -560.353881 24.4348 BFGS: 75 14:01:36 -563.740633 23.5516 BFGS: 76 14:01:36 -566.894917 26.5274 BFGS: 77 14:01:37 -569.968844 27.4938 BFGS: 78 14:01:37 -572.639340 30.7646 BFGS: 79 14:01:38 -575.546630 32.0897 BFGS: 80 14:01:38 -578.471256 33.3807 BFGS: 81 14:01:38 -581.383390 34.6369 BFGS: 82 14:01:39 -584.161541 35.9759 BFGS: 83 14:01:39 -586.812370 36.5727 BFGS: 84 14:01:39 -589.072452 37.5939 BFGS: 85 14:01:39 -591.070872 37.8985 BFGS: 86 14:01:40 -592.775687 38.2303 BFGS: 87 14:01:40 -594.253649 38.9342 BFGS: 88 14:01:41 -595.680723 39.0777 BFGS: 89 14:01:41 -596.979284 39.7002 BFGS: 90 14:01:41 -598.291806 39.8571 BFGS: 91 14:01:42 -599.582914 40.0908 BFGS: 92 14:01:42 -600.873163 40.2556 BFGS: 93 14:01:43 -602.158413 40.3851 BFGS: 94 14:01:43 -603.423710 40.4752 BFGS: 95 14:01:43 -604.664759 40.5400 BFGS: 96 14:01:44 -605.880167 40.5836 BFGS: 97 14:01:44 -607.074855 40.6320 BFGS: 98 14:01:44 -608.250834 40.6837 BFGS: 99 14:01:44 -609.414178 40.7906 BFGS: 100 14:01:45 -610.567488 40.9122 BFGS: 101 14:01:45 -611.714148 41.1092 BFGS: 102 14:01:45 -612.857183 41.3268 BFGS: 103 14:01:46 -613.995478 41.6079 BFGS: 104 14:01:46 -615.131545 41.9026 BFGS: 105 14:01:47 -616.265757 42.2426 BFGS: 106 14:01:47 -617.412119 42.4280 BFGS: 107 14:01:47 -618.557117 42.5563 BFGS: 108 14:01:48 -619.703992 42.4066 BFGS: 109 14:01:48 -620.804497 42.3186 BFGS: 110 14:01:49 -621.868889 42.0681 BFGS: 111 14:01:49 -622.872602 41.9871 BFGS: 112 14:01:49 -623.861848 41.7474 BFGS: 113 14:01:50 -624.825021 41.6414 BFGS: 114 14:01:50 -625.792693 41.4553 BFGS: 115 14:01:51 -626.749035 41.4048 BFGS: 116 14:01:51 -627.700237 41.3909 BFGS: 117 14:01:52 -628.632527 41.5544 BFGS: 118 14:01:52 -629.542200 41.8379 BFGS: 119 14:01:52 -630.459238 42.1146 BFGS: 120 14:01:53 -631.373165 42.3259 BFGS: 121 14:01:53 -632.290942 42.5193 BFGS: 122 14:01:53 -633.214777 42.6005 BFGS: 123 14:01:53 -634.140176 42.6426 BFGS: 124 14:01:54 -635.066868 42.5958 BFGS: 125 14:01:54 -635.992014 42.4795 BFGS: 126 14:01:55 -636.911864 42.3027 BFGS: 127 14:01:55 -637.830156 42.0356 BFGS: 128 14:01:55 -638.739471 41.7295 BFGS: 129 14:01:56 -639.652205 41.2951 BFGS: 130 14:01:56 -640.555190 40.8433 BFGS: 131 14:01:57 -641.467910 40.2385 BFGS: 132 14:01:57 -642.361761 39.7289 BFGS: 133 14:01:58 -643.252089 39.1424 BFGS: 134 14:01:58 -644.106221 38.7257 BFGS: 135 14:01:59 -644.945758 38.2631 BFGS: 136 14:01:59 -645.749802 37.9374 BFGS: 137 14:02:00 -646.539487 37.5601 BFGS: 138 14:02:01 -647.305774 37.2783 BFGS: 139 14:02:01 -648.060608 36.9566 BFGS: 140 14:02:02 -648.807723 36.7048 BFGS: 141 14:02:02 -649.545014 36.4092 BFGS: 142 14:02:02 -650.289788 36.1609 BFGS: 143 14:02:03 -651.024145 35.8565 BFGS: 144 14:02:03 -651.784008 35.5914 BFGS: 145 14:02:04 -652.535603 35.2979 BFGS: 146 14:02:04 -653.323027 34.8491 BFGS: 147 14:02:05 -654.089161 34.5951 BFGS: 148 14:02:05 -654.861704 34.2552 BFGS: 149 14:02:05 -655.638913 33.8570 BFGS: 150 14:02:06 -656.413314 33.3754 BFGS: 151 14:02:06 -657.203514 32.8058 BFGS: 152 14:02:07 -657.967271 31.7419 BFGS: 153 14:02:07 -658.883995 31.0410 BFGS: 154 14:02:08 -659.921269 30.6900 BFGS: 155 14:02:08 -660.785144 32.5663 BFGS: 156 14:02:09 -662.293606 31.3205 BFGS: 157 14:02:09 -664.152941 31.1799 BFGS: 158 14:02:10 -666.654877 28.5009 BFGS: 159 14:02:10 -669.223391 26.1420 BFGS: 160 14:02:10 -671.697578 24.4052 BFGS: 161 14:02:11 -673.910490 24.1294 BFGS: 162 14:02:11 -676.011142 24.2935 BFGS: 163 14:02:12 -677.972641 24.3167 BFGS: 164 14:02:12 -679.835648 24.7305 BFGS: 165 14:02:13 -681.642890 25.3196 BFGS: 166 14:02:13 -683.398055 25.5650 BFGS: 167 14:02:14 -685.115554 25.5939 BFGS: 168 14:02:14 -686.787744 25.3279 BFGS: 169 14:02:14 -688.418137 25.0077 BFGS: 170 14:02:15 -690.005967 24.5614 BFGS: 171 14:02:15 -691.555143 24.2343 BFGS: 172 14:02:15 -693.074409 23.8184 BFGS: 173 14:02:16 -694.564024 23.5777 BFGS: 174 14:02:16 -696.043826 23.4444 BFGS: 175 14:02:17 -697.504812 23.5269 BFGS: 176 14:02:17 -698.967438 23.6522 BFGS: 177 14:02:18 -700.439064 23.7695 BFGS: 178 14:02:18 -701.942880 23.8609 BFGS: 179 14:02:19 -703.510183 23.8265 BFGS: 180 14:02:19 -705.154782 23.6557 BFGS: 181 14:02:19 -706.854096 23.3569 BFGS: 182 14:02:20 -708.544907 23.0810 BFGS: 183 14:02:20 -710.190297 22.8426 BFGS: 184 14:02:21 -711.767639 22.6909 BFGS: 185 14:02:21 -713.288195 22.5540 BFGS: 186 14:02:21 -714.745713 22.4849 BFGS: 187 14:02:22 -716.166168 22.3957 BFGS: 188 14:02:22 -717.537129 22.3653 BFGS: 189 14:02:23 -718.891377 22.3008 BFGS: 190 14:02:23 -720.211837 22.2712 BFGS: 191 14:02:24 -721.525267 22.2278 BFGS: 192 14:02:24 -722.819741 22.2011 BFGS: 193 14:02:24 -724.113747 22.1673 BFGS: 194 14:02:24 -725.400672 22.1366 BFGS: 195 14:02:25 -726.691213 22.0999 BFGS: 196 14:02:25 -727.980629 22.0638 BFGS: 197 14:02:26 -729.276282 22.0220 BFGS: 198 14:02:26 -730.572951 21.9799 BFGS: 199 14:02:27 -731.875469 21.9347 BFGS: 200 14:02:28 -733.175610 21.8867 BFGS: 201 14:02:28 -734.476353 21.8485 BFGS: 202 14:02:29 -735.760460 21.8241 BFGS: 203 14:02:29 -737.033989 21.7928 BFGS: 204 14:02:29 -738.278762 21.7620 BFGS: 205 14:02:29 -739.532455 21.7118 BFGS: 206 14:02:30 -740.761297 21.6537 BFGS: 207 14:02:30 -742.000009 21.5743 BFGS: 208 14:02:30 -743.205610 21.5036 BFGS: 209 14:02:30 -744.416672 21.4187 BFGS: 210 14:02:30 -745.596942 21.3489 BFGS: 211 14:02:31 -746.778516 21.2640 BFGS: 212 14:02:31 -747.937235 21.1876 BFGS: 213 14:02:31 -749.097239 21.1063 BFGS: 214 14:02:32 -750.246554 21.1321 BFGS: 215 14:02:32 -751.398583 21.0957 BFGS: 216 14:02:32 -752.550036 21.1098 BFGS: 217 14:02:33 -753.710209 21.1216 BFGS: 218 14:02:33 -754.882383 21.1467 BFGS: 219 14:02:34 -756.066900 21.1955 BFGS: 220 14:02:34 -757.269471 21.2412 BFGS: 221 14:02:35 -758.486390 21.3216 BFGS: 222 14:02:35 -759.720934 21.3889 BFGS: 223 14:02:36 -760.974208 21.4663 BFGS: 224 14:02:36 -762.218987 21.5852 BFGS: 225 14:02:36 -763.612453 21.3694 BFGS: 226 14:02:37 -764.924305 21.4673 BFGS: 227 14:02:37 -766.260718 21.5642 BFGS: 228 14:02:37 -767.629714 21.7450 BFGS: 229 14:02:38 -769.065730 21.9903 BFGS: 230 14:02:38 -770.656049 22.3464 BFGS: 231 14:02:39 -772.130414 22.2061 BFGS: 232 14:02:39 -773.610562 22.2961 BFGS: 233 14:02:40 -775.071279 22.3345 BFGS: 234 14:02:40 -776.523620 22.3708 BFGS: 235 14:02:40 -777.965567 22.3622 BFGS: 236 14:02:41 -779.395858 22.3288 BFGS: 237 14:02:41 -780.814256 22.5641 BFGS: 238 14:02:42 -782.218188 22.8212 BFGS: 239 14:02:42 -783.607489 23.0447 BFGS: 240 14:02:43 -784.978962 23.2352 BFGS: 241 14:02:43 -786.335848 23.3851 BFGS: 242 14:02:44 -787.672479 23.5169 BFGS: 243 14:02:44 -788.991256 23.6132 BFGS: 244 14:02:45 -790.292055 23.6886 BFGS: 245 14:02:45 -791.574729 23.7373 BFGS: 246 14:02:45 -792.839674 23.8943 BFGS: 247 14:02:46 -794.089766 24.2483 BFGS: 248 14:02:46 -795.323768 24.6153 BFGS: 249 14:02:47 -796.546478 24.9835 BFGS: 250 14:02:47 -797.756640 25.3568 BFGS: 251 14:02:48 -798.958733 25.7298 BFGS: 252 14:02:48 -800.152116 26.1079 BFGS: 253 14:02:49 -801.340946 26.4837 BFGS: 254 14:02:49 -802.524155 26.8646 BFGS: 255 14:02:49 -803.706589 27.2431 BFGS: 256 14:02:50 -804.886072 27.6240 BFGS: 257 14:02:51 -806.068323 28.0088 BFGS: 258 14:02:51 -807.249832 28.3817 BFGS: 259 14:02:52 -808.437050 28.7690 BFGS: 260 14:02:52 -809.624596 29.1417 BFGS: 261 14:02:53 -810.819368 29.5364 BFGS: 262 14:02:53 -812.017737 29.9129 BFGS: 263 14:02:54 -813.219998 30.2984 BFGS: 264 14:02:54 -814.441680 30.6719 BFGS: 265 14:02:54 -815.688547 31.0677 BFGS: 266 14:02:55 -817.038487 31.2894 BFGS: 267 14:02:55 -818.359664 31.6108 BFGS: 268 14:02:55 -819.758566 32.0163 BFGS: 269 14:02:56 -821.248928 32.3117 BFGS: 270 14:02:56 -822.851673 32.6598 BFGS: 271 14:02:57 -824.594873 32.9004 BFGS: 272 14:02:57 -826.505354 33.1703 BFGS: 273 14:02:58 -828.598675 33.3272 BFGS: 274 14:02:58 -830.885112 33.5082 BFGS: 275 14:02:58 -833.391337 33.5825 BFGS: 276 14:02:59 -836.094111 33.6872 BFGS: 277 14:02:59 -839.071414 33.7041 BFGS: 278 14:03:00 -842.250173 33.7457 BFGS: 279 14:03:00 -845.809541 33.7190 BFGS: 280 14:03:01 -849.597168 33.6978 BFGS: 281 14:03:01 -853.878353 33.5832 BFGS: 282 14:03:01 -858.438015 33.4650 BFGS: 283 14:03:02 -863.628663 33.1974 BFGS: 284 14:03:03 -869.227142 32.9089 BFGS: 285 14:03:03 -875.690333 32.3622 BFGS: 286 14:03:04 -882.669681 31.7757 BFGS: 287 14:03:05 -890.757984 30.6366 BFGS: 288 14:03:05 -899.043889 29.8131 BFGS: 289 14:03:06 -904.719984 28.5419 BFGS: 290 14:03:06 -908.819828 28.8391 BFGS: 291 14:03:06 -911.920598 28.4639 BFGS: 292 14:03:07 -914.821454 28.7113 BFGS: 293 14:03:07 -917.331745 28.5667 BFGS: 294 14:03:08 -919.869800 28.7208 BFGS: 295 14:03:08 -922.124904 28.7708 BFGS: 296 14:03:09 -924.441037 28.7445 BFGS: 297 14:03:09 -926.547095 29.0185 BFGS: 298 14:03:10 -928.652439 28.7983 BFGS: 299 14:03:10 -930.687258 29.0705 BFGS: 300 14:03:11 -932.606239 29.0155 BFGS: 301 14:03:11 -934.525771 29.0769 BFGS: 302 14:03:12 -936.329298 29.0953 BFGS: 303 14:03:12 -938.126650 29.0736 BFGS: 304 14:03:13 -939.832961 29.0856 BFGS: 305 14:03:13 -941.528140 29.0269 BFGS: 306 14:03:13 -943.157161 29.0175 BFGS: 307 14:03:14 -944.767981 28.9284 BFGS: 308 14:03:14 -946.327360 28.8939 BFGS: 309 14:03:14 -947.866897 28.7832 BFGS: 310 14:03:15 -949.365182 28.7218 BFGS: 311 14:03:15 -950.842939 28.5972 BFGS: 312 14:03:15 -952.287759 28.5024 BFGS: 313 14:03:16 -953.706679 28.3716 BFGS: 314 14:03:16 -955.101208 28.2457 BFGS: 315 14:03:17 -956.468895 28.1273 BFGS: 316 14:03:17 -957.827237 27.9444 BFGS: 317 14:03:18 -959.143675 27.8440 BFGS: 318 14:03:18 -960.468166 27.6283 BFGS: 319 14:03:18 -961.741637 27.5111 BFGS: 320 14:03:18 -963.027296 27.2857 BFGS: 321 14:03:19 -964.262644 27.1613 BFGS: 322 14:03:19 -965.513412 26.9437 BFGS: 323 14:03:20 -966.716129 26.8046 BFGS: 324 14:03:20 -967.935094 26.5804 BFGS: 325 14:03:21 -969.111544 26.4235 BFGS: 326 14:03:21 -970.300194 26.2099 BFGS: 327 14:03:22 -971.455865 26.0469 BFGS: 328 14:03:22 -972.618479 25.8401 BFGS: 329 14:03:23 -973.758421 25.6704 BFGS: 330 14:03:23 -974.902435 25.4723 BFGS: 331 14:03:24 -976.030742 25.2976 BFGS: 332 14:03:24 -977.161243 25.1057 BFGS: 333 14:03:25 -978.282748 24.9255 BFGS: 334 14:03:25 -979.404583 24.7409 BFGS: 335 14:03:25 -980.522812 24.5527 BFGS: 336 14:03:26 -981.644894 24.3741 BFGS: 337 14:03:26 -982.766307 24.1782 BFGS: 338 14:03:27 -983.890893 23.9980 BFGS: 339 14:03:27 -985.021060 23.7984 BFGS: 340 14:03:28 -986.156622 23.6142 BFGS: 341 14:03:29 -987.299982 23.4050 BFGS: 342 14:03:29 -988.448777 23.2152 BFGS: 343 14:03:30 -989.608867 23.0058 BFGS: 344 14:03:30 -990.773320 22.8009 BFGS: 345 14:03:30 -991.960543 22.5774 BFGS: 346 14:03:31 -993.163825 22.3536 BFGS: 347 14:03:31 -994.413148 22.6953 BFGS: 348 14:03:31 -995.682221 23.3173 BFGS: 349 14:03:32 -997.059473 24.0155 BFGS: 350 14:03:32 -998.383565 24.8297 BFGS: 351 14:03:33 -999.725968 25.6571 BFGS: 352 14:03:33 -1001.156660 26.6097 BFGS: 353 14:03:33 -1002.749904 27.5881 BFGS: 354 14:03:34 -1004.602420 28.9880 BFGS: 355 14:03:34 -1006.918099 30.0558 BFGS: 356 14:03:34 -1009.892772 33.7970 BFGS: 357 14:03:34 -1011.969809 42.1369 BFGS: 358 14:03:34 -1016.422814 40.8228 BFGS: 359 14:03:35 -1019.954324 39.9993 BFGS: 360 14:03:35 -1021.492977 39.4021 BFGS: 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1670 14:13:39 -2605.241635 1.6161 BFGS: 1671 14:13:40 -2605.248663 1.6124 BFGS: 1672 14:13:40 -2605.255476 1.6085 BFGS: 1673 14:13:41 -2605.262073 1.6048 BFGS: 1674 14:13:41 -2605.268495 1.6010 BFGS: 1675 14:13:42 -2605.274643 1.5974 BFGS: 1676 14:13:42 -2605.280588 1.5934 BFGS: 1677 14:13:43 -2605.286322 1.5898 BFGS: 1678 14:13:43 -2605.291818 1.5864 BFGS: 1679 14:13:44 -2605.297083 1.5831 BFGS: 1680 14:13:44 -2605.302120 1.5797 BFGS: 1681 14:13:45 -2605.306947 1.5769 BFGS: 1682 14:13:45 -2605.311550 1.5740 BFGS: 1683 14:13:46 -2605.315887 1.5710 BFGS: 1684 14:13:46 -2605.319995 1.5683 BFGS: 1685 14:13:46 -2605.323859 1.5657 BFGS: 1686 14:13:47 -2605.327598 1.5626 BFGS: 1687 14:13:47 -2605.330962 1.5609 BFGS: 1688 14:13:48 -2605.334084 1.5586 BFGS: 1689 14:13:49 -2605.337026 1.5559 BFGS: 1690 14:13:49 -2605.339701 1.5539 BFGS: 1691 14:13:49 -2605.342154 1.5517 BFGS: 1692 14:13:50 -2605.344356 1.5498 BFGS: 1693 14:13:50 -2605.346332 1.5479 BFGS: 1694 14:13:51 -2605.348059 1.5467 BFGS: 1695 14:13:51 -2605.349571 1.5449 BFGS: 1696 14:13:52 -2605.350837 1.5437 BFGS: 1697 14:13:52 -2605.351886 1.5425 BFGS: 1698 14:13:53 -2605.352704 1.5417 BFGS: 1699 14:13:53 -2605.353319 1.5408 BFGS: 1700 14:13:54 -2605.353737 1.5407 BFGS: 1701 14:13:54 -2605.354011 1.5405 BFGS: 1702 14:13:55 -2605.354205 1.5422 BFGS: 1703 14:13:55 -2605.354611 1.5440 BFGS: 1704 14:13:56 -2605.355256 1.5502 BFGS: 1705 14:13:57 -2605.356334 1.5559 BFGS: 1706 14:13:57 -2605.357732 1.5655 BFGS: 1707 14:13:58 -2605.359713 1.5754 BFGS: 1708 14:13:58 -2605.362060 1.5881 BFGS: 1709 14:13:59 -2605.365006 1.6013 BFGS: 1710 14:13:59 -2605.368309 1.6161 BFGS: 1711 14:14:00 -2605.372136 1.6309 BFGS: 1712 14:14:00 -2605.376272 1.6461 BFGS: 1713 14:14:01 -2605.380834 1.6607 BFGS: 1714 14:14:01 -2605.385652 1.6745 BFGS: 1715 14:14:02 -2605.390736 1.6875 BFGS: 1716 14:14:02 -2605.396119 1.6992 BFGS: 1717 14:14:03 -2605.401519 1.7088 BFGS: 1718 14:14:03 -2605.407268 1.7171 BFGS: 1719 14:14:04 -2605.413044 1.7247 BFGS: 1720 14:14:04 -2605.419266 1.7305 BFGS: 1721 14:14:05 -2605.425490 1.7354 BFGS: 1722 14:14:06 -2605.432109 1.7384 BFGS: 1723 14:14:06 -2605.438701 1.7405 BFGS: 1724 14:14:07 -2605.445663 1.7407 BFGS: 1725 14:14:08 -2605.452567 1.7399 BFGS: 1726 14:14:08 -2605.459939 1.7366 BFGS: 1727 14:14:09 -2605.466968 1.7337 BFGS: 1728 14:14:09 -2605.474618 1.7284 BFGS: 1729 14:14:09 -2605.481891 1.7226 BFGS: 1730 14:14:10 -2605.489769 1.7147 BFGS: 1731 14:14:10 -2605.497273 1.7063 BFGS: 1732 14:14:11 -2605.505342 1.6959 BFGS: 1733 14:14:11 -2605.513056 1.6850 BFGS: 1734 14:14:12 -2605.521291 1.6721 BFGS: 1735 14:14:12 -2605.529189 1.6588 BFGS: 1736 14:14:13 -2605.537571 1.6436 BFGS: 1737 14:14:14 -2605.545619 1.6278 BFGS: 1738 14:14:14 -2605.554139 1.6103 BFGS: 1739 14:14:15 -2605.562095 1.5921 BFGS: 1740 14:14:15 -2605.570759 1.5723 BFGS: 1741 14:14:16 -2605.579190 1.5521 BFGS: 1742 14:14:16 -2605.587719 1.5306 BFGS: 1743 14:14:17 -2605.596196 1.5077 BFGS: 1744 14:14:17 -2605.604752 1.4827 BFGS: 1745 14:14:18 -2605.612781 1.4591 BFGS: 1746 14:14:18 -2605.621469 1.4327 BFGS: 1747 14:14:18 -2605.629495 1.4066 BFGS: 1748 14:14:19 -2605.638244 1.3780 BFGS: 1749 14:14:19 -2605.646221 1.3498 BFGS: 1750 14:14:19 -2605.654943 1.3188 BFGS: 1751 14:14:20 -2605.662842 1.2883 BFGS: 1752 14:14:20 -2605.671444 1.2551 BFGS: 1753 14:14:21 -2605.679234 1.2222 BFGS: 1754 14:14:21 -2605.687641 1.1866 BFGS: 1755 14:14:22 -2605.695274 1.1513 BFGS: 1756 14:14:22 -2605.703430 1.1132 BFGS: 1757 14:14:23 -2605.710843 1.0721 BFGS: 1758 14:14:23 -2605.718896 1.0340 BFGS: 1759 14:14:24 -2605.725974 0.9944 BFGS: 1760 14:14:24 -2605.733566 0.9512 BFGS: 1761 14:14:25 -2605.740275 0.9123 BFGS: 1762 14:14:25 -2605.747372 0.8682 BFGS: 1763 14:14:26 -2605.753632 0.8342 BFGS: 1764 14:14:27 -2605.760176 0.7861 BFGS: 1765 14:14:27 -2605.765888 0.7480 BFGS: 1766 14:14:28 -2605.771801 0.6946 BFGS: 1767 14:14:28 -2605.776868 0.6524 BFGS: 1768 14:14:29 -2605.782023 0.5908 BFGS: 1769 14:14:29 -2605.786308 0.5455 BFGS: 1770 14:14:29 -2605.790586 0.4779 BFGS: 1771 14:14:30 -2605.793873 0.4259 BFGS: 1772 14:14:30 -2605.797087 0.3421 BFGS: 1773 14:14:31 -2605.799111 0.2862 BFGS: 1774 14:14:31 -2605.800829 0.1585 BFGS: 1775 14:14:32 -2605.801151 0.1280 BFGS: 1776 14:14:32 -2605.801289 0.0859 BFGS: 1777 14:14:33 -2605.801483 0.1105 BFGS: 1778 14:14:33 -2605.801816 0.1043 BFGS: 1779 14:14:34 -2605.802050 0.0663 BFGS: 1780 14:14:34 -2605.802136 0.0394 BFGS: 1781 14:14:35 -2605.802147 0.0319 BFGS: 1782 14:14:35 -2605.802162 0.0107 BFGS: 1783 14:14:35 -2605.802165 0.0076 BFGS: 1784 14:14:36 -2605.802167 0.0044 BFGS: 1785 14:14:36 -2605.802167 0.0030 BFGS: 1786 14:14:37 -2605.802167 0.0022 BFGS: 1787 14:14:37 -2605.802167 0.0018 BFGS: 1788 14:14:38 -2605.802168 0.0011 BFGS: 1789 14:14:38 -2605.802168 0.0006 BFGS: 1790 14:14:39 -2605.802168 0.0002 BFGS: 1791 14:14:39 -2605.802168 0.0001 BFGS: 1792 14:14:39 -2605.802168 0.0000 BFGS: 1793 14:14:40 -2605.802168 0.0000 BFGS: 1794 14:14:40 -2605.802168 0.0000 BFGS: 1795 14:14:40 -2605.802168 0.0000 BFGS: 1796 14:14:41 -2605.802168 0.0000 BFGS: 1797 14:14:41 -2605.802168 0.0000 BFGS: 1798 14:14:42 -2605.802168 0.0000 BFGS: 1799 14:14:42 -2605.802168 0.0000 BFGS: 1800 14:14:43 -2605.802168 0.0000 BFGS: 1801 14:14:43 -2605.802168 0.0000 BFGS: 1802 14:14:43 -2605.802168 0.0000 BFGS: 1803 14:14:44 -2605.802168 0.0000 BFGS: 1804 14:14:44 -2605.802168 0.0000 BFGS: 1805 14:14:45 -2605.802168 0.0000 Minimization converged after 1805 steps. Maximum force component: 1.70551666491758e-08 eV/Angstrom Maximum stress component: 2.475607324188775e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] basis = [[0.82316017 0.42322046 0.59433978] [0.17683983 0.92322046 0.90566022] [0.17683983 0.57677954 0.40566022] [0.82316017 0.07677954 0.09433978] [0.76708004 0.41322225 0.99268214] [0.23291996 0.91322225 0.50731786] [0.23291996 0.58677775 0.00731786] [0.76708004 0.08677775 0.49268214] [0.24730014 0.13549392 0.03017497] [0.75269986 0.63549392 0.46982503] [0.75269986 0.86450608 0.96982503] [0.24730014 0.36450608 0.53017497] [0.19917873 0.25822223 0.1253966 ] [0.80082127 0.75822223 0.3746034 ] [0.80082127 0.74177777 0.8746034 ] [0.19917873 0.24177777 0.6253966 ] [0.15696672 0.11297652 0.18304542] [0.84303328 0.61297652 0.31695458] [0.84303328 0.88702348 0.81695458] [0.15696672 0.38702348 0.68304542] [0.07134794 0.16800742 0.10817698] [0.92865206 0.66800742 0.39182302] [0.92865206 0.83199258 0.89182302] [0.07134794 0.33199258 0.60817698] [0.9829889 0.37467997 0.75362689] [0.0170111 0.87467997 0.74637311] [0.0170111 0.62532003 0.24637311] [0.9829889 0.12532003 0.25362689] [0.67726107 0.13737517 0.94811456] [0.32273893 0.63737517 0.55188544] [0.32273893 0.86262483 0.05188544] [0.67726107 0.36262483 0.44811456] [0.50549523 0.27169751 0.87417607] [0.49450477 0.77169751 0.62582393] [0.49450477 0.72830249 0.12582393] [0.50549523 0.22830249 0.37417607] [0.06833966 0.6218928 0.76071454] [0.93166034 0.1218928 0.73928546] [0.93166034 0.3781072 0.23928546] [0.06833966 0.8781072 0.26071454] [0.41879928 0.06054332 0.15026846] [0.58120072 0.56054332 0.34973154] [0.58120072 0.93945668 0.84973154] [0.41879928 0.43945668 0.65026846] [0.13246736 0.28453226 0.89794679] [0.86753264 0.78453226 0.60205321] [0.86753264 0.71546774 0.10205321] [0.13246736 0.21546774 0.39794679] [0.6047412 0.60758722 0.83449703] [0.3952588 0.10758722 0.66550297] [0.3952588 0.39241278 0.16550297] [0.6047412 0.89241278 0.33449703]] cellpar = Cell([[3.571744444729941, 1.0336710750584526e-17, 1.1837053579781576], [-1.400127509595452e-17, 3.9099288551787703, 4.516368537193348e-17], [0.33340364770781905, 7.760448922661802e-18, 4.335470178367687]]) forces = [[ 8.92674439e-10 3.81330146e-10 -1.78904504e-09] [-8.92674439e-10 3.81330146e-10 1.78904504e-09] [-8.92674439e-10 -3.81330146e-10 1.78904504e-09] [ 8.92674439e-10 -3.81330146e-10 -1.78904504e-09] [-3.65654790e-09 1.21657432e-09 1.50766814e-09] [ 3.65654790e-09 1.21657432e-09 -1.50766814e-09] [ 3.65654790e-09 -1.21657432e-09 -1.50766814e-09] [-3.65654790e-09 -1.21657432e-09 1.50766814e-09] [-4.65232451e-09 -2.25371902e-09 -8.39556080e-09] [ 4.65232451e-09 -2.25371902e-09 8.39556080e-09] [ 4.65232451e-09 2.25371902e-09 8.39556080e-09] [-4.65232451e-09 2.25371902e-09 -8.39556080e-09] [ 2.39731275e-09 1.31761681e-08 9.10835551e-09] [-2.39731275e-09 1.31761681e-08 -9.10835551e-09] [-2.39731275e-09 -1.31761681e-08 -9.10835551e-09] [ 2.39731275e-09 -1.31761681e-08 9.10835551e-09] [ 5.49367191e-09 7.49277430e-09 -3.89199261e-09] [-5.49367191e-09 7.49277430e-09 3.89199261e-09] [-5.49367191e-09 -7.49277430e-09 3.89199261e-09] [ 5.49367191e-09 -7.49277430e-09 -3.89199261e-09] [-3.05482904e-09 -2.93966991e-09 6.23026061e-10] [ 3.05482904e-09 -2.93966991e-09 -6.23026061e-10] [ 3.05482904e-09 2.93966991e-09 -6.23026061e-10] [-3.05482904e-09 2.93966991e-09 6.23026061e-10] [-1.01952067e-08 1.67909020e-09 5.25709899e-09] [ 1.01952067e-08 1.67909020e-09 -5.25709899e-09] [ 1.01952067e-08 -1.67909020e-09 -5.25709899e-09] [-1.01952067e-08 -1.67909020e-09 5.25709899e-09] [ 5.91804376e-10 3.75566498e-09 -6.00579215e-09] [-5.91804376e-10 3.75566498e-09 6.00579215e-09] [-5.91804376e-10 -3.75566498e-09 6.00579215e-09] [ 5.91804376e-10 -3.75566498e-09 -6.00579215e-09] [ 3.25506711e-09 2.04508500e-09 6.99550323e-09] [-3.25506711e-09 2.04508500e-09 -6.99550323e-09] [-3.25506711e-09 -2.04508500e-09 -6.99550323e-09] [ 3.25506711e-09 -2.04508500e-09 6.99550323e-09] [ 1.43886310e-09 1.52996942e-09 2.71743996e-09] [-1.43886310e-09 1.52996942e-09 -2.71743996e-09] [-1.43886310e-09 -1.52996942e-09 -2.71743996e-09] [ 1.43886310e-09 -1.52996942e-09 2.71743996e-09] [-8.97704952e-10 -3.16710807e-09 1.61138592e-08] [ 8.97704952e-10 -3.16710807e-09 -1.61138592e-08] [ 8.97704952e-10 3.16710807e-09 -1.61138592e-08] [-8.97704952e-10 3.16710807e-09 1.61138592e-08] [ 1.12342418e-08 6.43647345e-09 -5.61772186e-09] [-1.12342418e-08 6.43647345e-09 5.61772186e-09] [-1.12342418e-08 -6.43647345e-09 5.61772186e-09] [ 1.12342418e-08 -6.43647345e-09 -5.61772186e-09] [ 4.96416240e-09 -1.70551666e-08 -6.04034886e-09] [-4.96416240e-09 -1.70551666e-08 6.04034886e-09] [-4.96416240e-09 1.70551666e-08 6.04034886e-09] [ 4.96416240e-09 1.70551666e-08 -6.04034886e-09]] stress = [-6.90937945e-10 -2.47560732e-09 -3.28493845e-10 -2.41502346e-27 -4.30727388e-10 7.64589213e-27] energy per atom = -50.11158014500494 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0