element(s): ['C', 'N', 'O'] AFLOW prototype label: AB6C_oP32_62_c_6c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6359', '1.1064426', '2.5181249', '0.72692657', '0.99472132', '0.72093715', '0.094349982', '0.51909827', '0.12980396', '0.34564323', '0.17111231', '0.96798555', '0.96828666', '0.0074510057', '0.88196667', '0.069165648', '0.8055345', '0.55568341', '0.94182412'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'N', 'N', 'N', 'N', 'N', 'N', 'O'] representative atom coordinates = [[0.72692657 0.25 0.99472132] [0.72093715 0.25 0.09434998] [0.51909827 0.25 0.12980396] [0.34564323 0.25 0.17111231] [0.96798555 0.25 0.96828666] [0.00745101 0.25 0.88196667] [0.06916565 0.25 0.8055345 ] [0.55568341 0.25 0.94182412]] spacegroup = 62 cell = [[5.6359, 0, 0], [0, 6.2358, 0], [0, 0, 14.1919]] ========================================= Step Time Energy fmax BFGS: 0 11:04:55 470.850630 1059.3664 BFGS: 1 11:04:56 85.940604 353.6898 BFGS: 2 11:04:57 -75.902669 275.4742 BFGS: 3 11:04:57 -105.243874 264.7549 BFGS: 4 11:04:57 -120.591783 292.2693 BFGS: 5 11:04:57 -126.915713 365.1381 BFGS: 6 11:04:57 -159.743864 323.2783 BFGS: 7 11:04:57 -190.326456 285.7391 BFGS: 8 11:04:58 -215.945823 201.5823 BFGS: 9 11:04:58 -238.412872 170.1576 BFGS: 10 11:04:58 -254.316072 137.5468 BFGS: 11 11:04:59 -265.575691 115.2567 BFGS: 12 11:04:59 -274.905188 97.6930 BFGS: 13 11:04:59 -283.835471 83.4756 BFGS: 14 11:04:59 -292.690605 71.6211 BFGS: 15 11:04:59 -301.283028 61.3194 BFGS: 16 11:04:59 -309.001507 51.1516 BFGS: 17 11:05:00 -315.890568 41.9862 BFGS: 18 11:05:00 -323.646169 34.1378 BFGS: 19 11:05:00 -331.204223 27.9620 BFGS: 20 11:05:01 -338.172989 22.8356 BFGS: 21 11:05:01 -341.982886 20.7790 BFGS: 22 11:05:01 -344.476370 16.8731 BFGS: 23 11:05:02 -347.054678 13.3661 BFGS: 24 11:05:02 -349.382957 9.6275 BFGS: 25 11:05:02 -351.617192 11.1510 BFGS: 26 11:05:02 -353.853406 12.8991 BFGS: 27 11:05:02 -356.211612 14.5547 BFGS: 28 11:05:03 -358.465238 16.2930 BFGS: 29 11:05:03 -360.704513 17.8685 BFGS: 30 11:05:03 -363.172268 18.9488 BFGS: 31 11:05:04 -366.244530 20.1276 BFGS: 32 11:05:04 -370.353134 21.3189 BFGS: 33 11:05:04 -375.937860 22.6778 BFGS: 34 11:05:05 -382.877196 23.9842 BFGS: 35 11:05:05 -389.930438 24.6073 BFGS: 36 11:05:05 -394.913450 23.5877 BFGS: 37 11:05:05 -395.984978 21.2823 BFGS: 38 11:05:06 -396.722737 19.6889 BFGS: 39 11:05:06 -397.412301 18.6101 BFGS: 40 11:05:06 -398.051393 17.8046 BFGS: 41 11:05:06 -398.654800 17.1503 BFGS: 42 11:05:07 -399.233303 16.5608 BFGS: 43 11:05:07 -399.791642 16.0399 BFGS: 44 11:05:07 -400.336298 15.5402 BFGS: 45 11:05:07 -400.867289 15.1066 BFGS: 46 11:05:08 -401.389555 14.6588 BFGS: 47 11:05:08 -401.900648 14.7564 BFGS: 48 11:05:08 -402.406601 15.0941 BFGS: 49 11:05:09 -402.903328 15.5234 BFGS: 50 11:05:09 -403.396348 15.8221 BFGS: 51 11:05:09 -403.882164 16.1992 BFGS: 52 11:05:09 -404.364640 16.4806 BFGS: 53 11:05:10 -404.841808 16.8017 BFGS: 54 11:05:10 -405.315400 17.0660 BFGS: 55 11:05:11 -405.784982 17.3451 BFGS: 56 11:05:11 -406.251960 17.5887 BFGS: 57 11:05:11 -406.715086 17.8350 BFGS: 58 11:05:12 -407.175578 18.0560 BFGS: 59 11:05:12 -407.633157 18.2755 BFGS: 60 11:05:12 -408.088603 18.4763 BFGS: 61 11:05:13 -408.541572 18.6781 BFGS: 62 11:05:13 -408.992441 18.8689 BFGS: 63 11:05:14 -409.441429 19.0484 BFGS: 64 11:05:14 -409.888553 19.2227 BFGS: 65 11:05:14 -410.334049 19.3892 BFGS: 66 11:05:14 -410.778433 19.5509 BFGS: 67 11:05:15 -411.221247 19.7125 BFGS: 68 11:05:15 -411.663141 19.8606 BFGS: 69 11:05:15 -412.103810 20.0118 BFGS: 70 11:05:15 -412.543706 20.1497 BFGS: 71 11:05:16 -412.982145 20.2947 BFGS: 72 11:05:16 -413.420323 20.4321 BFGS: 73 11:05:16 -413.857905 20.5714 BFGS: 74 11:05:17 -414.295238 20.7071 BFGS: 75 11:05:17 -414.732681 20.8473 BFGS: 76 11:05:17 -415.169799 20.9781 BFGS: 77 11:05:18 -415.606512 21.1118 BFGS: 78 11:05:18 -416.043089 21.2436 BFGS: 79 11:05:18 -416.479563 21.3757 BFGS: 80 11:05:18 -416.916022 21.5069 BFGS: 81 11:05:18 -417.352490 21.6380 BFGS: 82 11:05:18 -417.789143 21.7687 BFGS: 83 11:05:19 -418.226954 21.8998 BFGS: 84 11:05:19 -418.669946 22.0005 BFGS: 85 11:05:19 -419.111014 22.1104 BFGS: 86 11:05:19 -419.552702 22.2244 BFGS: 87 11:05:19 -419.998855 22.3442 BFGS: 88 11:05:20 -420.452549 22.4738 BFGS: 89 11:05:20 -420.915673 22.6017 BFGS: 90 11:05:20 -421.391943 22.7304 BFGS: 91 11:05:21 -421.884720 22.8534 BFGS: 92 11:05:21 -422.397558 22.9695 BFGS: 93 11:05:21 -422.933955 23.0730 BFGS: 94 11:05:22 -423.497090 23.1611 BFGS: 95 11:05:22 -424.090419 23.2299 BFGS: 96 11:05:22 -424.715955 23.2774 BFGS: 97 11:05:22 -425.375947 23.3022 BFGS: 98 11:05:22 -426.072358 23.3035 BFGS: 99 11:05:23 -426.807284 23.2796 BFGS: 100 11:05:23 -427.582836 23.2315 BFGS: 101 11:05:23 -428.401437 23.1583 BFGS: 102 11:05:23 -429.265734 23.0605 BFGS: 103 11:05:24 -430.178816 22.9376 BFGS: 104 11:05:24 -431.144748 22.7721 BFGS: 105 11:05:24 -432.171360 22.6097 BFGS: 106 11:05:25 -433.258871 22.4053 BFGS: 107 11:05:25 -434.413236 22.1812 BFGS: 108 11:05:25 -435.642827 21.9306 BFGS: 109 11:05:25 -436.955359 21.6546 BFGS: 110 11:05:26 -438.363323 21.3525 BFGS: 111 11:05:26 -439.879511 21.0224 BFGS: 112 11:05:26 -441.519252 20.6679 BFGS: 113 11:05:26 -443.303616 20.2795 BFGS: 114 11:05:27 -445.255037 19.8650 BFGS: 115 11:05:27 -447.399818 19.4248 BFGS: 116 11:05:27 -449.775251 18.9560 BFGS: 117 11:05:28 -452.420852 18.4696 BFGS: 118 11:05:28 -455.383783 17.9658 BFGS: 119 11:05:28 -458.714504 17.4548 BFGS: 120 11:05:28 -462.484941 19.3636 BFGS: 121 11:05:28 -466.719260 20.9236 BFGS: 122 11:05:29 -471.111350 21.3502 BFGS: 123 11:05:29 -474.343098 20.3714 BFGS: 124 11:05:29 -476.588117 18.8220 BFGS: 125 11:05:29 -478.355932 17.2391 BFGS: 126 11:05:29 -479.896287 15.7301 BFGS: 127 11:05:29 -481.306411 14.3289 BFGS: 128 11:05:30 -482.632617 13.7418 BFGS: 129 11:05:30 -483.900788 13.6032 BFGS: 130 11:05:30 -485.127712 13.4846 BFGS: 131 11:05:31 -486.323962 13.7185 BFGS: 132 11:05:31 -487.498949 14.2272 BFGS: 133 11:05:31 -488.658912 14.7253 BFGS: 134 11:05:31 -489.808497 15.2174 BFGS: 135 11:05:32 -490.952303 15.7054 BFGS: 136 11:05:32 -492.118169 16.2062 BFGS: 137 11:05:33 -493.381480 16.7434 BFGS: 138 11:05:33 -494.781582 17.5174 BFGS: 139 11:05:33 -496.390884 18.4664 BFGS: 140 11:05:34 -498.014609 19.3731 BFGS: 141 11:05:34 -499.562000 20.2541 BFGS: 142 11:05:34 -501.085652 21.0340 BFGS: 143 11:05:35 -502.569671 21.7699 BFGS: 144 11:05:35 -504.053170 22.4413 BFGS: 145 11:05:35 -505.537625 23.1017 BFGS: 146 11:05:36 -507.065039 23.6604 BFGS: 147 11:05:36 -508.521157 24.1952 BFGS: 148 11:05:37 -509.871513 24.5438 BFGS: 149 11:05:37 -511.104726 24.8512 BFGS: 150 11:05:37 -512.312217 25.0062 BFGS: 151 11:05:38 -513.478922 25.1397 BFGS: 152 11:05:38 -514.696234 25.0994 BFGS: 153 11:05:39 -515.963416 25.0723 BFGS: 154 11:05:39 -517.391698 24.8272 BFGS: 155 11:05:39 -518.904744 24.6597 BFGS: 156 11:05:40 -521.051387 23.9165 BFGS: 157 11:05:40 -524.130562 25.0593 BFGS: 158 11:05:40 -527.783163 23.9234 BFGS: 159 11:05:41 -532.039223 23.4440 BFGS: 160 11:05:41 -536.626071 22.4348 BFGS: 161 11:05:42 -541.194323 22.7608 BFGS: 162 11:05:42 -545.852954 22.9977 BFGS: 163 11:05:42 -549.352602 22.4009 BFGS: 164 11:05:43 -553.643399 22.7911 BFGS: 165 11:05:43 -558.180966 23.0773 BFGS: 166 11:05:44 -563.037269 23.3220 BFGS: 167 11:05:44 -567.972134 23.3260 BFGS: 168 11:05:44 -571.675192 23.0135 BFGS: 169 11:05:45 -574.424596 22.6398 BFGS: 170 11:05:45 -576.657675 22.2969 BFGS: 171 11:05:46 -578.556480 22.0036 BFGS: 172 11:05:46 -580.268410 21.7665 BFGS: 173 11:05:46 -581.859817 22.7588 BFGS: 174 11:05:46 -583.377646 23.8331 BFGS: 175 11:05:47 -584.851490 24.8436 BFGS: 176 11:05:47 -586.297660 25.8100 BFGS: 177 11:05:47 -587.730205 26.7395 BFGS: 178 11:05:48 -589.153791 27.6369 BFGS: 179 11:05:48 -590.574282 28.5123 BFGS: 180 11:05:48 -591.993933 29.3662 BFGS: 181 11:05:49 -593.415280 30.2041 BFGS: 182 11:05:49 -594.839168 31.0249 BFGS: 183 11:05:50 -596.265813 31.8292 BFGS: 184 11:05:50 -597.696619 32.6095 BFGS: 185 11:05:50 -599.130407 33.3747 BFGS: 186 11:05:50 -600.569755 34.1113 BFGS: 187 11:05:51 -602.015558 34.8067 BFGS: 188 11:05:52 -603.457142 35.4946 BFGS: 189 11:05:52 -604.902688 36.1849 BFGS: 190 11:05:52 -606.346424 36.8656 BFGS: 191 11:05:52 -607.794159 37.5560 BFGS: 192 11:05:53 -609.248901 38.2316 BFGS: 193 11:05:53 -610.695312 39.0409 BFGS: 194 11:05:54 -612.149134 40.4943 BFGS: 195 11:05:54 -613.596736 41.9768 BFGS: 196 11:05:55 -615.048788 43.4797 BFGS: 197 11:05:55 -616.489896 45.0029 BFGS: 198 11:05:55 -617.935918 46.5421 BFGS: 199 11:05:56 -619.368513 48.0968 BFGS: 200 11:05:56 -620.810125 49.6376 BFGS: 201 11:05:56 -622.237991 51.1530 BFGS: 202 11:05:57 -623.661745 52.5429 BFGS: 203 11:05:57 -625.024619 53.9234 BFGS: 204 11:05:57 -626.351454 55.0991 BFGS: 205 11:05:58 -627.626353 56.3597 BFGS: 206 11:05:58 -628.860856 57.4056 BFGS: 207 11:05:59 -630.050040 58.5286 BFGS: 208 11:05:59 -631.199872 59.4781 BFGS: 209 11:05:59 -632.311056 60.4730 BFGS: 210 11:06:00 -633.387446 61.3413 BFGS: 211 11:06:00 -634.441672 62.2473 BFGS: 212 11:06:00 -635.463902 63.0702 BFGS: 213 11:06:01 -636.458376 63.8920 BFGS: 214 11:06:01 -637.428498 64.6523 BFGS: 215 11:06:02 -638.378073 65.4128 BFGS: 216 11:06:02 -639.310148 66.1334 BFGS: 217 11:06:02 -640.228798 66.8605 BFGS: 218 11:06:03 -641.136372 67.5490 BFGS: 219 11:06:03 -642.035935 68.2542 BFGS: 220 11:06:03 -642.931259 68.9318 BFGS: 221 11:06:04 -643.828550 69.6476 BFGS: 222 11:06:04 -644.744072 70.3036 BFGS: 223 11:06:04 -645.639321 71.1262 BFGS: 224 11:06:05 -646.536871 71.7541 BFGS: 225 11:06:05 -647.431797 72.5551 BFGS: 226 11:06:05 -648.328009 73.2287 BFGS: 227 11:06:06 -649.220769 74.0115 BFGS: 228 11:06:06 -650.114518 74.7184 BFGS: 229 11:06:06 -651.002911 75.4967 BFGS: 230 11:06:07 -651.891212 76.2105 BFGS: 231 11:06:07 -652.776852 76.9802 BFGS: 232 11:06:07 -653.661309 77.7077 BFGS: 233 11:06:08 -654.543940 78.4733 BFGS: 234 11:06:08 -655.425293 79.2087 BFGS: 235 11:06:08 -656.304530 79.9758 BFGS: 236 11:06:09 -657.183624 80.7105 BFGS: 237 11:06:09 -658.061473 81.4851 BFGS: 238 11:06:09 -658.933047 82.2320 BFGS: 239 11:06:10 -659.807032 82.9746 BFGS: 240 11:06:10 -660.669502 83.7427 BFGS: 241 11:06:10 -661.545676 84.3974 BFGS: 242 11:06:10 -662.362454 85.2049 BFGS: 243 11:06:11 -663.184206 85.8401 BFGS: 244 11:06:11 -663.995182 86.5459 BFGS: 245 11:06:12 -664.796920 87.1859 BFGS: 246 11:06:12 -665.593275 87.8580 BFGS: 247 11:06:13 -666.382031 88.4925 BFGS: 248 11:06:13 -667.165455 89.1418 BFGS: 249 11:06:13 -667.943261 89.7666 BFGS: 250 11:06:14 -668.716430 90.3987 BFGS: 251 11:06:15 -669.484888 91.0155 BFGS: 252 11:06:15 -670.249399 91.6352 BFGS: 253 11:06:15 -671.010040 92.2458 BFGS: 254 11:06:15 -671.767404 92.8573 BFGS: 255 11:06:16 -672.521754 93.4640 BFGS: 256 11:06:16 -673.273080 94.0698 BFGS: 257 11:06:17 -674.023138 94.6781 BFGS: 258 11:06:17 -674.768578 95.2731 BFGS: 259 11:06:18 -675.515790 95.8711 BFGS: 260 11:06:18 -676.265313 96.4723 BFGS: 261 11:06:19 -677.015596 97.0808 BFGS: 262 11:06:19 -677.767279 97.6828 BFGS: 263 11:06:20 -678.520835 98.2925 BFGS: 264 11:06:20 -679.276921 98.8971 BFGS: 265 11:06:21 -680.032853 99.5065 BFGS: 266 11:06:21 -680.793041 100.1419 BFGS: 267 11:06:21 -681.553705 100.7408 BFGS: 268 11:06:22 -682.315771 101.3844 BFGS: 269 11:06:22 -683.080539 101.9844 BFGS: 270 11:06:22 -683.848288 102.6287 BFGS: 271 11:06:23 -684.617465 103.2302 BFGS: 272 11:06:23 -685.389619 103.8619 BFGS: 273 11:06:24 -686.164768 104.4620 BFGS: 274 11:06:25 -686.943154 105.0815 BFGS: 275 11:06:25 -687.723781 105.6817 BFGS: 276 11:06:25 -688.507409 106.2875 BFGS: 277 11:06:26 -689.294759 106.8766 BFGS: 278 11:06:26 -690.086309 107.4561 BFGS: 279 11:06:27 -690.882164 108.0215 BFGS: 280 11:06:27 -691.683087 108.5661 BFGS: 281 11:06:27 -692.489327 109.0978 BFGS: 282 11:06:28 -693.300959 109.5988 BFGS: 283 11:06:28 -694.119440 110.0831 BFGS: 284 11:06:29 -694.944937 110.5186 BFGS: 285 11:06:29 -695.782582 110.9348 BFGS: 286 11:06:29 -696.624438 111.3078 BFGS: 287 11:06:30 -697.480661 111.6264 BFGS: 288 11:06:30 -698.353100 111.8747 BFGS: 289 11:06:31 -699.245303 112.0738 BFGS: 290 11:06:31 -700.159706 112.1476 BFGS: 291 11:06:32 -701.102555 112.1860 BFGS: 292 11:06:32 -702.082263 112.0556 BFGS: 293 11:06:33 -703.093294 111.8561 BFGS: 294 11:06:33 -704.147733 111.4731 BFGS: 295 11:06:34 -705.239949 111.0104 BFGS: 296 11:06:34 -706.381437 110.3454 BFGS: 297 11:06:35 -707.568403 109.6289 BFGS: 298 11:06:35 -708.800869 108.6540 BFGS: 299 11:06:35 -710.085100 107.6834 BFGS: 300 11:06:36 -711.413330 106.4221 BFGS: 301 11:06:36 -712.719055 105.3235 BFGS: 302 11:06:36 -713.965720 103.9889 BFGS: 303 11:06:37 -715.198773 102.9077 BFGS: 304 11:06:37 -716.388641 101.5612 BFGS: 305 11:06:38 -717.561328 100.5112 BFGS: 306 11:06:38 -718.702779 99.2303 BFGS: 307 11:06:38 -719.816918 98.1908 BFGS: 308 11:06:39 -720.917667 96.9928 BFGS: 309 11:06:39 -721.993369 95.9648 BFGS: 310 11:06:39 -723.062845 94.8533 BFGS: 311 11:06:40 -724.115840 93.8552 BFGS: 312 11:06:40 -725.132057 92.8368 BFGS: 313 11:06:41 -726.149741 91.8917 BFGS: 314 11:06:41 -727.134457 90.9344 BFGS: 315 11:06:42 -728.119950 90.0469 BFGS: 316 11:06:42 -729.080189 89.1226 BFGS: 317 11:06:42 -730.034115 88.2996 BFGS: 318 11:06:43 -730.962024 87.4464 BFGS: 319 11:06:43 -731.884727 86.6402 BFGS: 320 11:06:43 -732.801991 85.8477 BFGS: 321 11:06:44 -733.712302 85.0756 BFGS: 322 11:06:44 -734.614031 84.3201 BFGS: 323 11:06:44 -735.503612 83.5805 BFGS: 324 11:06:44 -736.374684 82.8613 BFGS: 325 11:06:45 -737.227460 82.1550 BFGS: 326 11:06:45 -738.059001 81.4773 BFGS: 327 11:06:46 -738.847260 80.8166 BFGS: 328 11:06:46 -739.618775 80.1750 BFGS: 329 11:06:47 -740.376631 79.5420 BFGS: 330 11:06:48 -741.122568 78.9186 BFGS: 331 11:06:48 -741.858344 78.2990 BFGS: 332 11:06:49 -742.587338 77.6693 BFGS: 333 11:06:50 -743.309671 77.0508 BFGS: 334 11:06:50 -744.026990 76.4091 BFGS: 335 11:06:50 -744.738603 75.7857 BFGS: 336 11:06:50 -745.443239 75.1413 BFGS: 337 11:06:51 -746.155638 74.4836 BFGS: 338 11:06:51 -746.873000 73.7837 BFGS: 339 11:06:52 -747.582366 73.1238 BFGS: 340 11:06:52 -748.311457 72.3598 BFGS: 341 11:06:52 -749.052634 71.6305 BFGS: 342 11:06:53 -749.787839 70.8398 BFGS: 343 11:06:53 -750.513855 70.1497 BFGS: 344 11:06:54 -751.218179 69.1578 BFGS: 345 11:06:54 -751.939342 68.3234 BFGS: 346 11:06:55 -752.680614 67.5371 BFGS: 347 11:06:55 -753.436258 66.7148 BFGS: 348 11:06:55 -754.183767 65.9191 BFGS: 349 11:06:56 -754.937952 65.0996 BFGS: 350 11:06:56 -755.708126 64.2458 BFGS: 351 11:06:56 -756.480037 63.3771 BFGS: 352 11:06:57 -757.248253 62.5224 BFGS: 353 11:06:57 -758.030403 61.6392 BFGS: 354 11:06:58 -758.812085 60.7589 BFGS: 355 11:06:58 -759.620103 59.8424 BFGS: 356 11:06:58 -760.433759 58.9110 BFGS: 357 11:06:59 -761.253497 57.9719 BFGS: 358 11:06:59 -762.086991 57.0293 BFGS: 359 11:06:59 -762.936152 56.0565 BFGS: 360 11:07:00 -763.796766 55.1000 BFGS: 361 11:07:00 -764.684924 54.0991 BFGS: 362 11:07:01 -765.589431 53.1006 BFGS: 363 11:07:01 -766.519539 52.0916 BFGS: 364 11:07:01 -767.485500 51.8767 BFGS: 365 11:07:02 -768.467078 52.1016 BFGS: 366 11:07:02 -769.474419 52.3394 BFGS: 367 11:07:03 -770.517703 52.5557 BFGS: 368 11:07:03 -771.580426 52.8036 BFGS: 369 11:07:04 -772.696036 53.0412 BFGS: 370 11:07:04 -773.837213 53.2956 BFGS: 371 11:07:04 -775.035315 53.5391 BFGS: 372 11:07:05 -776.270176 53.7989 BFGS: 373 11:07:05 -777.593659 54.0650 BFGS: 374 11:07:06 -778.973438 54.3289 BFGS: 375 11:07:06 -780.450446 54.5654 BFGS: 376 11:07:07 -782.014511 54.7876 BFGS: 377 11:07:07 -783.721455 54.9595 BFGS: 378 11:07:07 -785.581656 55.0640 BFGS: 379 11:07:08 -787.534385 55.0629 BFGS: 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-2229.601162 41.0695 BFGS: 704 11:10:03 -2230.742200 40.3059 BFGS: 705 11:10:03 -2232.887168 36.1191 BFGS: 706 11:10:04 -2235.833093 31.8846 BFGS: 707 11:10:04 -2238.412381 25.0778 BFGS: 708 11:10:05 -2240.644886 23.8803 BFGS: 709 11:10:05 -2241.433739 24.3567 BFGS: 710 11:10:06 -2241.642560 23.4248 BFGS: 711 11:10:06 -2241.868091 22.3742 BFGS: 712 11:10:07 -2242.360889 21.1975 BFGS: 713 11:10:07 -2243.626124 20.3714 BFGS: 714 11:10:08 -2244.970246 21.2811 BFGS: 715 11:10:09 -2246.433094 22.5382 BFGS: 716 11:10:10 -2247.984091 23.8907 BFGS: 717 11:10:10 -2249.601802 24.6077 BFGS: 718 11:10:11 -2251.259431 24.9016 BFGS: 719 11:10:12 -2252.944953 24.8122 BFGS: 720 11:10:13 -2254.639897 24.4181 BFGS: 721 11:10:13 -2256.324412 23.7227 BFGS: 722 11:10:14 -2257.987053 23.5986 BFGS: 723 11:10:15 -2259.606349 23.7163 BFGS: 724 11:10:16 -2261.159000 23.8905 BFGS: 725 11:10:16 -2262.631910 24.0111 BFGS: 726 11:10:17 -2264.004312 24.1305 BFGS: 727 11:10:18 -2265.245049 24.2442 BFGS: 728 11:10:18 -2266.333214 24.3419 BFGS: 729 11:10:18 -2267.229921 24.4597 BFGS: 730 11:10:19 -2267.917042 24.5104 BFGS: 731 11:10:20 -2268.341968 24.4919 BFGS: 732 11:10:20 -2268.469718 24.2324 BFGS: 733 11:10:20 -2268.493961 23.9739 BFGS: 734 11:10:21 -2268.601653 22.4075 BFGS: 735 11:10:22 -2268.649670 21.8183 BFGS: 736 11:10:22 -2268.804616 20.3118 BFGS: 737 11:10:23 -2269.095964 18.3264 BFGS: 738 11:10:24 -2269.776292 14.0747 BFGS: 739 11:10:24 -2270.615786 9.7156 BFGS: 740 11:10:24 -2271.265231 8.5460 BFGS: 741 11:10:25 -2271.799155 6.6310 BFGS: 742 11:10:25 -2272.193975 4.1538 BFGS: 743 11:10:26 -2272.395159 0.9902 BFGS: 744 11:10:26 -2272.407463 0.4197 BFGS: 745 11:10:26 -2272.408688 0.1633 BFGS: 746 11:10:27 -2272.408850 0.0981 BFGS: 747 11:10:27 -2272.408873 0.0746 BFGS: 748 11:10:28 -2272.408874 0.0846 BFGS: 749 11:10:28 -2272.408875 0.0898 BFGS: 750 11:10:29 -2272.408875 0.0915 BFGS: 751 11:10:30 -2272.408875 0.0930 BFGS: 752 11:10:30 -2272.408875 0.0930 BFGS: 753 11:10:31 -2272.408875 0.0929 BFGS: 754 11:10:32 -2272.408875 0.0927 BFGS: 755 11:10:32 -2272.408875 0.0924 BFGS: 756 11:10:33 -2272.408875 0.0919 BFGS: 757 11:10:34 -2272.408875 0.0909 BFGS: 758 11:10:35 -2272.408876 0.0891 BFGS: 759 11:10:35 -2272.408878 0.0856 BFGS: 760 11:10:36 -2272.408882 0.0785 BFGS: 761 11:10:36 -2272.408892 0.0646 BFGS: 762 11:10:37 -2272.408913 0.0681 BFGS: 763 11:10:38 -2272.408942 0.0586 BFGS: 764 11:10:38 -2272.408963 0.0292 BFGS: 765 11:10:39 -2272.408970 0.0067 BFGS: 766 11:10:40 -2272.408971 0.0013 BFGS: 767 11:10:41 -2272.408971 0.0001 BFGS: 768 11:10:41 -2272.408971 0.0000 BFGS: 769 11:10:42 -2272.408971 0.0000 BFGS: 770 11:10:42 -2272.408971 0.0000 BFGS: 771 11:10:43 -2272.408971 0.0000 BFGS: 772 11:10:44 -2272.408971 0.0000 BFGS: 773 11:10:44 -2272.408971 0.0000 BFGS: 774 11:10:45 -2272.408971 0.0000 BFGS: 775 11:10:46 -2272.408971 0.0000 BFGS: 776 11:10:46 -2272.408971 0.0000 BFGS: 777 11:10:47 -2272.408971 0.0000 BFGS: 778 11:10:48 -2272.408971 0.0000 Minimization converged after 778 steps. Maximum force component: 7.257161947446003e-09 eV/Angstrom Maximum stress component: 3.216679917069727e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] basis = [[0.58050825 0.25 0.96598244] [0.91949175 0.75 0.46598244] [0.41949175 0.75 0.03401756] [0.08050825 0.25 0.53401756] [0.58971199 0.25 0.2186537 ] [0.91028801 0.75 0.7186537 ] [0.41028801 0.75 0.7813463 ] [0.08971199 0.25 0.2813463 ] [0.0766546 0.25 0.03213454] [0.4233454 0.75 0.53213454] [0.9233454 0.75 0.96786546] [0.5766546 0.25 0.46786546] [0.09478331 0.25 0.15741381] [0.40521669 0.75 0.65741381] [0.90521669 0.75 0.84258619] [0.59478331 0.25 0.34258619] [0.58751558 0.25 0.09684688] [0.91248442 0.75 0.59684688] [0.41248442 0.75 0.90315312] [0.08751558 0.25 0.40315312] [0.07996285 0.25 0.90277233] [0.42003715 0.75 0.40277233] [0.92003715 0.75 0.09722767] [0.57996285 0.25 0.59722767] [0.078817 0.25 0.78024965] [0.421183 0.75 0.28024965] [0.921183 0.75 0.21975035] [0.578817 0.25 0.71975035] [0.57925873 0.25 0.84119476] [0.92074127 0.75 0.34119476] [0.42074127 0.75 0.15880524] [0.07925873 0.25 0.65880524]] cellpar = Cell([[2.4025583444982836, 5.049216713568086e-35, 0.0], [2.969557575641319e-36, 2.2606917062057343, 0.0], [0.0, 0.0, 11.095709239444473]]) forces = [[-2.92274946e-09 7.13348522e-30 5.42467838e-10] [ 2.92274946e-09 -7.13348522e-30 5.42467838e-10] [ 2.92274946e-09 -2.14004557e-29 -5.42467838e-10] [-2.92274946e-09 4.28009113e-29 -5.42467838e-10] [-1.53758065e-09 -3.23137955e-44 -2.30362402e-10] [ 1.53758065e-09 3.23137955e-44 -2.30362402e-10] [ 1.53758065e-09 -1.42669704e-29 2.30362402e-10] [-1.53758065e-09 1.42669704e-29 2.30362402e-10] [-2.25394516e-09 -4.73689124e-44 -5.04231103e-09] [ 2.25394516e-09 7.13348522e-30 -5.04231103e-09] [ 2.25394516e-09 -1.42669704e-29 5.04231103e-09] [-2.25394516e-09 -7.13348522e-30 5.04231103e-09] [-2.82774160e-11 -2.14004557e-29 8.03454520e-10] [ 2.82774160e-11 3.56674261e-30 8.03454520e-10] [ 2.82774160e-11 2.14004557e-29 -8.03454520e-10] [-2.82774160e-11 -1.42669704e-29 -8.03454520e-10] [ 3.93168273e-09 8.26282458e-44 2.20508522e-09] [-3.93168273e-09 1.42669704e-29 2.20508522e-09] [-3.93168273e-09 -1.42669704e-29 -2.20508522e-09] [ 3.93168273e-09 -1.42669704e-29 -2.20508522e-09] [ 1.56758576e-09 -7.13348522e-30 -5.95263172e-10] [-1.56758576e-09 -1.42669704e-29 -5.95263172e-10] [-1.56758576e-09 -3.56674261e-29 5.95263172e-10] [ 1.56758576e-09 7.13348522e-30 5.95263172e-10] [-9.94903451e-10 7.13348522e-30 -7.25716195e-09] [ 9.94903451e-10 2.09088913e-44 -7.25716195e-09] [ 9.94903451e-10 7.13348522e-30 7.25716195e-09] [-9.94903451e-10 -1.42669704e-29 7.25716195e-09] [ 4.54298936e-10 3.56674261e-30 2.91026293e-09] [-4.54298936e-10 -3.56674261e-30 2.91026293e-09] [-4.54298936e-10 -1.07002278e-29 -2.91026293e-09] [ 4.54298936e-10 3.56674261e-30 -2.91026293e-09]] stress = [-2.84484871e-11 -3.21667992e-10 -1.37023526e-10 0.00000000e+00 0.00000000e+00 -3.36735766e-46] energy per atom = -71.01278032869793 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0