element(s): ['C'] AFLOW prototype label: A_hR60_166_2h4i Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2078749', '2.8560549', '0.75219325', '0.42948739', '0.74201569', '0.31003192', '0.08367029', '0.52879813', '0.35559978', '0.058799983', '0.54887103', '0.21275644', '0.63749731', '0.89485464', '0.20182745', '0.88256648', '0.72459266', '0.035124446'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0.10756862 0.89243138 0.14462463] [0.14399459 0.85600541 0.0980211 ] [0.69957705 0.1272246 0.15602273] [0.60594729 0.05793812 0.10680915] [0.62376765 0.68320516 0.0780598 ] [0.48769658 0.8228352 0.04742786]] spacegroup = 166 cell = [[9.2079, 0, 0], [-4.60395, 7.9742753155067, 0], [0, 0, 26.2982]] ========================================= Step Time Energy fmax BFGS: 0 17:10:38 -2027.806117 111.647606 BFGS: 1 17:10:39 -2177.299409 30.082325 BFGS: 2 17:10:39 -2271.512305 26.683191 BFGS: 3 17:10:40 -2315.394808 25.723213 BFGS: 4 17:10:41 -2334.439579 22.017367 BFGS: 5 17:10:41 -2335.772621 24.025087 BFGS: 6 17:10:42 -2322.203962 31.870672 BFGS: 7 17:10:44 -2349.719222 25.795520 BFGS: 8 17:10:46 -2335.825949 27.406611 BFGS: 9 17:10:47 -2338.332446 26.228877 BFGS: 10 17:10:49 -2342.886056 18.744180 BFGS: 11 17:10:49 -2360.406139 10.649080 BFGS: 12 17:10:50 -2367.981967 9.519947 BFGS: 13 17:10:51 -2369.876999 12.466537 BFGS: 14 17:10:52 -2379.143282 11.098183 BFGS: 15 17:10:53 -2389.385115 9.367195 BFGS: 16 17:10:54 -2403.607924 10.008070 BFGS: 17 17:10:55 -2416.677226 10.898268 BFGS: 18 17:10:55 -2430.920500 10.949279 BFGS: 19 17:10:56 -2445.290333 12.791952 BFGS: 20 17:10:57 -2460.470105 16.210102 BFGS: 21 17:10:58 -2475.635803 18.796766 BFGS: 22 17:10:59 -2494.468611 21.062063 BFGS: 23 17:11:00 -2512.644052 25.138288 BFGS: 24 17:11:01 -2533.019741 29.088909 BFGS: 25 17:11:01 -2561.590534 22.031258 BFGS: 26 17:11:02 -2596.262722 20.797649 BFGS: 27 17:11:03 -2625.546318 23.540042 BFGS: 28 17:11:03 -2661.730608 25.976603 BFGS: 29 17:11:04 -2688.515545 26.804400 BFGS: 30 17:11:05 -2708.665050 27.820092 BFGS: 31 17:11:06 -2725.097657 28.384349 BFGS: 32 17:11:07 -2739.847537 28.919870 BFGS: 33 17:11:07 -2754.079406 29.465665 BFGS: 34 17:11:08 -2768.363243 30.041508 BFGS: 35 17:11:08 -2782.912718 30.646517 BFGS: 36 17:11:09 -2797.570367 31.245874 BFGS: 37 17:11:10 -2812.849946 31.737700 BFGS: 38 17:11:11 -2829.023246 32.110605 BFGS: 39 17:11:11 -2846.798827 32.387103 BFGS: 40 17:11:12 -2866.448193 32.311916 BFGS: 41 17:11:13 -2890.298264 32.772071 BFGS: 42 17:11:14 -2913.640019 31.568324 BFGS: 43 17:11:14 -2935.276994 29.050050 BFGS: 44 17:11:15 -2950.868567 25.435711 BFGS: 45 17:11:16 -2961.771469 22.820491 BFGS: 46 17:11:16 -2970.412270 21.717049 BFGS: 47 17:11:17 -2978.058828 22.113756 BFGS: 48 17:11:18 -2985.407346 22.723846 BFGS: 49 17:11:18 -2992.815144 23.491768 BFGS: 50 17:11:19 -3000.506023 24.402162 BFGS: 51 17:11:19 -3008.691019 25.468006 BFGS: 52 17:11:20 -3017.679748 26.733543 BFGS: 53 17:11:20 -3028.176548 28.336405 BFGS: 54 17:11:21 -3042.565855 30.713181 BFGS: 55 17:11:21 -3059.882366 33.571541 BFGS: 56 17:11:22 -3074.002418 35.215538 BFGS: 57 17:11:22 -3085.318477 36.334444 BFGS: 58 17:11:22 -3095.374678 37.193204 BFGS: 59 17:11:23 -3104.601479 37.906708 BFGS: 60 17:11:23 -3113.274602 38.508035 BFGS: 61 17:11:24 -3121.302230 39.074452 BFGS: 62 17:11:25 -3128.854724 39.598905 BFGS: 63 17:11:26 -3135.939127 40.152964 BFGS: 64 17:11:26 -3142.638067 40.686075 BFGS: 65 17:11:27 -3149.051512 41.279746 BFGS: 66 17:11:27 -3155.111682 41.869163 BFGS: 67 17:11:28 -3160.421072 42.428170 BFGS: 68 17:11:29 -3165.201544 42.945442 BFGS: 69 17:11:29 -3178.531484 44.327917 BFGS: 70 17:11:30 -3186.926171 45.262109 BFGS: 71 17:11:30 -3195.368223 46.233565 BFGS: 72 17:11:31 -3206.789718 47.544720 BFGS: 73 17:11:32 -3217.992224 48.882436 BFGS: 74 17:11:32 -3229.513116 50.281332 BFGS: 75 17:11:33 -3246.318564 52.369830 BFGS: 76 17:11:33 -3261.511464 54.361175 BFGS: 77 17:11:34 -3275.797164 56.265673 BFGS: 78 17:11:34 -3288.044886 57.922316 BFGS: 79 17:11:35 -3297.868923 59.248317 BFGS: 80 17:11:36 -3306.820186 60.451441 BFGS: 81 17:11:36 -3314.971998 61.550983 BFGS: 82 17:11:37 -3322.388750 62.523439 BFGS: 83 17:11:37 -3329.131057 63.389400 BFGS: 84 17:11:38 -3335.953537 64.259805 BFGS: 85 17:11:38 -3342.638513 65.085013 BFGS: 86 17:11:39 -3349.355440 65.890427 BFGS: 87 17:11:39 -3356.285936 66.703225 BFGS: 88 17:11:40 -3363.592014 67.516565 BFGS: 89 17:11:40 -3372.131831 68.470389 BFGS: 90 17:11:40 -3382.394734 69.487310 BFGS: 91 17:11:41 -3397.673388 71.153300 BFGS: 92 17:11:41 -3409.133103 72.048881 BFGS: 93 17:11:42 -3416.848368 73.308184 BFGS: 94 17:11:42 -3426.862556 72.542218 BFGS: 95 17:11:43 -3432.093457 74.252091 BFGS: 96 17:11:43 -3440.858516 73.042204 BFGS: 97 17:11:44 -3445.942296 73.549880 BFGS: 98 17:11:44 -3451.454552 73.335399 BFGS: 99 17:11:45 -3456.857755 73.370306 BFGS: 100 17:11:46 -3462.508194 73.131391 BFGS: 101 17:11:46 -3468.429145 72.938464 BFGS: 102 17:11:46 -3474.556233 72.615707 BFGS: 103 17:11:47 -3480.920155 72.308345 BFGS: 104 17:11:47 -3487.357786 72.454368 BFGS: 105 17:11:48 -3493.261797 72.455608 BFGS: 106 17:11:48 -3498.706358 72.629226 BFGS: 107 17:11:49 -3503.767918 72.684020 BFGS: 108 17:11:50 -3508.226176 72.858664 BFGS: 109 17:11:50 -3512.781829 72.973740 BFGS: 110 17:11:51 -3516.892285 73.154573 BFGS: 111 17:11:52 -3520.725100 73.313476 BFGS: 112 17:11:52 -3524.172699 73.494502 BFGS: 113 17:11:53 -3527.321273 73.660830 BFGS: 114 17:11:53 -3530.215661 73.827882 BFGS: 115 17:11:54 -3532.929096 73.985125 BFGS: 116 17:11:54 -3535.509679 74.138402 BFGS: 117 17:11:55 -3537.997045 74.285336 BFGS: 118 17:11:55 -3540.416770 74.428142 BFGS: 119 17:11:56 -3542.786097 74.566423 BFGS: 120 17:11:56 -3545.115482 74.700982 BFGS: 121 17:11:57 -3547.411011 74.831736 BFGS: 122 17:11:58 -3549.653399 74.964301 BFGS: 123 17:11:58 -3551.926841 75.087903 BFGS: 124 17:11:59 -3554.134912 75.208783 BFGS: 125 17:12:00 -3556.334410 75.324745 BFGS: 126 17:12:01 -3558.479532 75.437146 BFGS: 127 17:12:01 -3560.601503 75.544575 BFGS: 128 17:12:02 -3562.673861 75.647765 BFGS: 129 17:12:02 -3564.715578 75.745751 BFGS: 130 17:12:03 -3566.710043 75.839188 BFGS: 131 17:12:03 -3568.670237 75.927301 BFGS: 132 17:12:03 -3570.584996 76.010787 BFGS: 133 17:12:03 -3572.464157 76.088963 BFGS: 134 17:12:04 -3574.299702 76.162591 BFGS: 135 17:12:04 -3576.099994 76.231029 BFGS: 136 17:12:04 -3577.825814 76.296657 BFGS: 137 17:12:05 -3579.532317 76.353838 BFGS: 138 17:12:05 -3581.200083 76.411925 BFGS: 139 17:12:06 -3582.868623 76.461440 BFGS: 140 17:12:06 -3584.483802 76.510937 BFGS: 141 17:12:07 -3586.089365 76.552709 BFGS: 142 17:12:08 -3587.641479 76.593848 BFGS: 143 17:12:09 -3589.206184 76.626839 BFGS: 144 17:12:10 -3590.716017 76.662022 BFGS: 145 17:12:11 -3592.190426 76.689547 BFGS: 146 17:12:12 -3593.618363 76.716044 BFGS: 147 17:12:13 -3595.022426 76.736505 BFGS: 148 17:12:13 -3596.387888 76.755954 BFGS: 149 17:12:14 -3597.733292 76.770416 BFGS: 150 17:12:15 -3599.045052 76.783909 BFGS: 151 17:12:15 -3600.337633 76.793094 BFGS: 152 17:12:16 -3601.599759 76.801332 BFGS: 153 17:12:17 -3602.842982 76.805774 BFGS: 154 17:12:17 -3604.058216 76.809322 BFGS: 155 17:12:18 -3605.254957 76.809514 BFGS: 156 17:12:19 -3606.425870 76.808903 BFGS: 157 17:12:20 -3607.578938 76.805336 BFGS: 158 17:12:21 -3608.708181 76.801088 BFGS: 159 17:12:21 -3609.820425 76.794255 BFGS: 160 17:12:22 -3610.910765 76.786880 BFGS: 161 17:12:23 -3611.985114 76.777265 BFGS: 162 17:12:24 -3613.039470 76.767252 BFGS: 163 17:12:25 -3614.079006 76.755324 BFGS: 164 17:12:26 -3615.100530 76.743138 BFGS: 165 17:12:26 -3616.108593 76.729343 BFGS: 166 17:12:27 -3617.100770 76.715412 BFGS: 167 17:12:28 -3618.081068 76.700163 BFGS: 168 17:12:29 -3619.047814 76.684876 BFGS: 169 17:12:30 -3620.004513 76.668542 BFGS: 170 17:12:30 -3620.950224 76.652234 BFGS: 171 17:12:31 -3621.887966 76.635137 BFGS: 172 17:12:32 -3622.817485 76.618093 BFGS: 173 17:12:33 -3623.741320 76.600514 BFGS: 174 17:12:33 -3624.659836 76.582988 BFGS: 175 17:12:34 -3625.575171 76.560910 BFGS: 176 17:12:35 -3626.644340 76.551376 BFGS: 177 17:12:36 -3627.757013 76.542097 BFGS: 178 17:12:36 -3628.985528 76.547526 BFGS: 179 17:12:37 -3629.950058 76.518246 BFGS: 180 17:12:38 -3630.921134 76.491641 BFGS: 181 17:12:38 -3634.796816 75.855618 BFGS: 182 17:12:39 -3636.155224 75.782775 BFGS: 183 17:12:39 -3637.422705 75.734869 BFGS: 184 17:12:40 -3638.654854 75.692879 BFGS: 185 17:12:41 -3639.858831 75.653525 BFGS: 186 17:12:42 -3641.059753 75.614691 BFGS: 187 17:12:42 -3642.253786 75.575979 BFGS: 188 17:12:43 -3643.439466 75.537056 BFGS: 189 17:12:44 -3644.615417 75.497873 BFGS: 190 17:12:45 -3645.780294 75.458330 BFGS: 191 17:12:45 -3646.933076 75.418463 BFGS: 192 17:12:46 -3648.065599 75.381270 BFGS: 193 17:12:46 -3649.179478 75.344109 BFGS: 194 17:12:47 -3650.278060 75.304928 BFGS: 195 17:12:47 -3651.361240 75.265520 BFGS: 196 17:12:48 -3652.428335 75.225383 BFGS: 197 17:12:49 -3653.479420 75.185127 BFGS: 198 17:12:49 -3654.514167 75.144548 BFGS: 199 17:12:50 -3655.532616 75.103893 BFGS: 200 17:12:50 -3656.534667 75.063093 BFGS: 201 17:12:51 -3657.520383 75.022256 BFGS: 202 17:12:51 -3658.489785 74.981363 BFGS: 203 17:12:52 -3659.442969 74.940464 BFGS: 204 17:12:52 -3660.380019 74.899558 BFGS: 205 17:12:53 -3661.301051 74.858669 BFGS: 206 17:12:54 -3662.206176 74.817803 BFGS: 207 17:12:54 -3663.095518 74.776972 BFGS: 208 17:12:54 -3663.969197 74.736184 BFGS: 209 17:12:55 -3664.827333 74.695447 BFGS: 210 17:12:56 -3665.670039 74.654770 BFGS: 211 17:12:57 -3666.497426 74.614159 BFGS: 212 17:12:57 -3667.309597 74.573625 BFGS: 213 17:12:58 -3668.106648 74.533174 BFGS: 214 17:12:59 -3668.888670 74.492818 BFGS: 215 17:12:59 -3669.655747 74.452567 BFGS: 216 17:13:00 -3670.407956 74.412432 BFGS: 217 17:13:00 -3671.145369 74.372429 BFGS: 218 17:13:01 -3671.868054 74.332572 BFGS: 219 17:13:01 -3672.576072 74.292879 BFGS: 220 17:13:02 -3673.269481 74.253374 BFGS: 221 17:13:03 -3673.948330 74.214080 BFGS: 222 17:13:03 -3674.612665 74.175028 BFGS: 223 17:13:04 -3675.262522 74.136256 BFGS: 224 17:13:05 -3675.897927 74.097807 BFGS: 225 17:13:05 -3676.518897 74.059738 BFGS: 226 17:13:06 -3677.125438 74.022116 BFGS: 227 17:13:06 -3677.717546 73.985030 BFGS: 228 17:13:07 -3678.295223 73.948592 BFGS: 229 17:13:08 -3678.858507 73.912951 BFGS: 230 17:13:08 -3679.407556 73.878308 BFGS: 231 17:13:09 -3679.942850 73.844947 BFGS: 232 17:13:09 -3680.465731 73.813287 BFGS: 233 17:13:10 -3680.980046 73.783995 BFGS: 234 17:13:11 -3681.498581 73.758281 BFGS: 235 17:13:12 -3682.094488 73.739310 BFGS: 236 17:13:12 -3682.649375 73.692075 BFGS: 237 17:13:13 -3683.642011 73.480225 BFGS: 238 17:13:14 -3684.480315 73.375626 BFGS: 239 17:13:15 -3685.317509 73.296325 BFGS: 240 17:13:15 -3686.388043 73.209025 BFGS: 241 17:13:16 -3687.397199 73.122433 BFGS: 242 17:13:16 -3688.409801 73.037826 BFGS: 243 17:13:17 -3689.395584 72.951927 BFGS: 244 17:13:17 -3690.564567 72.858647 BFGS: 245 17:13:18 -3691.769735 72.766669 BFGS: 246 17:13:18 -3693.096958 72.667825 BFGS: 247 17:13:19 -3694.425869 72.569197 BFGS: 248 17:13:19 -3695.774720 72.448338 BFGS: 249 17:13:20 -3698.736323 71.876429 BFGS: 250 17:13:20 -3700.890180 71.699272 BFGS: 251 17:13:20 -3703.063967 71.516237 BFGS: 252 17:13:21 -3705.232096 71.340085 BFGS: 253 17:13:22 -3707.526189 71.104716 BFGS: 254 17:13:23 -3709.755116 71.021598 BFGS: 255 17:13:23 -3711.998263 70.919889 BFGS: 256 17:13:24 -3714.260710 70.861322 BFGS: 257 17:13:24 -3716.687721 70.642678 BFGS: 258 17:13:25 -3719.111774 70.459918 BFGS: 259 17:13:25 -3721.565440 70.264159 BFGS: 260 17:13:26 -3723.945198 70.169309 BFGS: 261 17:13:26 -3726.343220 70.056277 BFGS: 262 17:13:27 -3728.776394 70.062715 BFGS: 263 17:13:28 -3731.421086 69.851895 BFGS: 264 17:13:28 -3734.040362 69.654825 BFGS: 265 17:13:29 -3736.588869 69.502092 BFGS: 266 17:13:30 -3739.157968 69.343278 BFGS: 267 17:13:31 -3741.772476 69.259914 BFGS: 268 17:13:32 -3744.619110 69.074895 BFGS: 269 17:13:33 -3747.434728 68.889652 BFGS: 270 17:13:34 -3750.785337 68.703648 BFGS: 271 17:13:34 -3753.710613 68.468976 BFGS: 272 17:13:35 -3756.647161 68.291911 BFGS: 273 17:13:36 -3760.156377 68.300383 BFGS: 274 17:13:36 -3763.322888 68.008036 BFGS: 275 17:13:37 -3766.349097 67.827892 BFGS: 276 17:13:38 -3769.468727 67.553786 BFGS: 277 17:13:39 -3772.467294 67.383456 BFGS: 278 17:13:39 -3775.637782 67.025573 BFGS: 279 17:13:40 -3778.849143 66.634018 BFGS: 280 17:13:40 -3782.483843 65.888861 BFGS: 281 17:13:41 -3785.985020 65.811750 BFGS: 282 17:13:41 -3789.528120 65.586347 BFGS: 283 17:13:42 -3793.105301 65.363332 BFGS: 284 17:13:42 -3796.702795 65.138663 BFGS: 285 17:13:43 -3800.311869 64.910612 BFGS: 286 17:13:43 -3803.926656 64.678181 BFGS: 287 17:13:44 -3807.543317 64.440856 BFGS: 288 17:13:45 -3811.159470 64.198446 BFGS: 289 17:13:45 -3814.773806 63.950947 BFGS: 290 17:13:46 -3818.386226 63.698464 BFGS: 291 17:13:47 -3821.990313 63.435098 BFGS: 292 17:13:48 -3825.593219 63.172341 BFGS: 293 17:13:48 -3829.195414 62.905735 BFGS: 294 17:13:49 -3832.797866 62.635048 BFGS: 295 17:13:49 -3836.401584 62.360282 BFGS: 296 17:13:50 -3840.007661 62.081547 BFGS: 297 17:13:50 -3843.617236 61.798958 BFGS: 298 17:13:51 -3847.231477 61.512621 BFGS: 299 17:13:52 -3850.851668 61.217445 BFGS: 300 17:13:52 -3854.481209 60.923183 BFGS: 301 17:13:53 -3858.111321 60.629474 BFGS: 302 17:13:53 -3861.750863 60.329919 BFGS: 303 17:13:54 -3865.401076 60.026378 BFGS: 304 17:13:54 -3869.063254 59.719353 BFGS: 305 17:13:55 -3872.738712 59.408962 BFGS: 306 17:13:55 -3876.428773 59.095240 BFGS: 307 17:13:56 -3880.134775 58.778197 BFGS: 308 17:13:57 -3883.858072 58.457830 BFGS: 309 17:13:57 -3887.600043 58.134127 BFGS: 310 17:13:57 -3891.362087 57.807068 BFGS: 311 17:13:58 -3895.145631 57.476626 BFGS: 312 17:13:58 -3898.952120 57.142766 BFGS: 313 17:13:58 -3902.783014 56.805447 BFGS: 314 17:13:59 -3906.639780 56.464619 BFGS: 315 17:14:00 -3910.523882 56.120227 BFGS: 316 17:14:01 -3914.436763 55.772210 BFGS: 317 17:14:01 -3918.379833 55.420500 BFGS: 318 17:14:02 -3922.354446 55.065025 BFGS: 319 17:14:03 -3926.361879 54.705709 BFGS: 320 17:14:03 -3930.403306 54.342473 BFGS: 321 17:14:03 -3934.479769 53.975238 BFGS: 322 17:14:04 -3938.592147 53.603924 BFGS: 323 17:14:04 -3942.741124 53.228453 BFGS: 324 17:14:04 -3946.927154 52.848753 BFGS: 325 17:14:05 -3951.150422 52.464758 BFGS: 326 17:14:05 -3955.410812 52.076409 BFGS: 327 17:14:06 -3959.707867 51.683662 BFGS: 328 17:14:06 -3964.040760 51.286488 BFGS: 329 17:14:06 -3968.408260 50.884873 BFGS: 330 17:14:07 -3972.808709 50.478826 BFGS: 331 17:14:08 -3977.240001 50.068380 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-5303.055505 13.230434 BFGS: 1633 17:20:19 -5303.761362 13.305743 BFGS: 1634 17:20:19 -5304.471300 13.380955 BFGS: 1635 17:20:20 -5305.185309 13.456053 BFGS: 1636 17:20:20 -5305.903378 13.531009 BFGS: 1637 17:20:20 -5306.625490 13.605794 BFGS: 1638 17:20:20 -5307.351629 13.680376 BFGS: 1639 17:20:20 -5308.081774 13.754724 BFGS: 1640 17:20:21 -5308.815904 13.828803 BFGS: 1641 17:20:21 -5309.553993 13.902577 BFGS: 1642 17:20:21 -5310.296015 13.976008 BFGS: 1643 17:20:21 -5311.042164 14.056267 BFGS: 1644 17:20:21 -5311.792482 14.129995 BFGS: 1645 17:20:22 -5312.546727 14.209300 BFGS: 1646 17:20:22 -5313.305172 14.290238 BFGS: 1647 17:20:22 -5314.068929 14.362746 BFGS: 1648 17:20:22 -5314.835675 14.434592 BFGS: 1649 17:20:22 -5315.606012 14.505077 BFGS: 1650 17:20:22 -5316.379883 14.586518 BFGS: 1651 17:20:23 -5317.157822 14.654732 BFGS: 1652 17:20:23 -5317.939376 14.722935 BFGS: 1653 17:20:23 -5318.724342 14.789940 BFGS: 1654 17:20:23 -5319.512670 14.856160 BFGS: 1655 17:20:23 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-5339.277088 16.119772 BFGS: 1679 17:20:28 -5340.126786 16.148014 BFGS: 1680 17:20:28 -5340.975886 16.175231 BFGS: 1681 17:20:28 -5341.826772 16.196592 BFGS: 1682 17:20:28 -5342.678027 16.230894 BFGS: 1683 17:20:29 -5343.528760 16.248472 BFGS: 1684 17:20:29 -5344.376564 16.263294 BFGS: 1685 17:20:29 -5345.222498 16.275604 BFGS: 1686 17:20:29 -5346.066653 16.285371 BFGS: 1687 17:20:30 -5346.909057 16.292618 BFGS: 1688 17:20:30 -5347.749692 16.297394 BFGS: 1689 17:20:30 -5348.588523 16.299713 BFGS: 1690 17:20:30 -5349.425504 16.299587 BFGS: 1691 17:20:30 -5350.260582 16.297015 BFGS: 1692 17:20:31 -5351.093700 16.291999 BFGS: 1693 17:20:31 -5351.924800 16.284539 BFGS: 1694 17:20:31 -5352.753821 16.274634 BFGS: 1695 17:20:31 -5353.580698 16.262288 BFGS: 1696 17:20:32 -5354.405369 16.247505 BFGS: 1697 17:20:32 -5355.227769 16.230291 BFGS: 1698 17:20:32 -5356.047833 16.210655 BFGS: 1699 17:20:32 -5356.865495 16.188607 BFGS: 1700 17:20:33 -5357.680699 16.161559 BFGS: 1701 17:20:33 -5358.493303 16.135303 BFGS: 1702 17:20:33 -5359.303465 16.106755 BFGS: 1703 17:20:33 -5360.110899 16.075468 BFGS: 1704 17:20:33 -5360.915586 16.041760 BFGS: 1705 17:20:33 -5361.717460 16.005643 BFGS: 1706 17:20:34 -5362.516467 15.967191 BFGS: 1707 17:20:34 -5363.312544 15.923914 BFGS: 1708 17:20:34 -5364.105877 15.888743 BFGS: 1709 17:20:34 -5364.897454 15.845004 BFGS: 1710 17:20:34 -5365.685063 15.797757 BFGS: 1711 17:20:34 -5366.469335 15.748180 BFGS: 1712 17:20:35 -5367.250265 15.696324 BFGS: 1713 17:20:35 -5368.027866 15.644848 BFGS: 1714 17:20:35 -5368.801902 15.588043 BFGS: 1715 17:20:35 -5369.572806 15.541693 BFGS: 1716 17:20:35 -5370.340979 15.492691 BFGS: 1717 17:20:35 -5371.105946 15.430186 BFGS: 1718 17:20:36 -5371.867288 15.365751 BFGS: 1719 17:20:36 -5372.625003 15.299458 BFGS: 1720 17:20:36 -5373.379016 15.231264 BFGS: 1721 17:20:36 -5374.129409 15.168354 BFGS: 1722 17:20:36 -5374.876429 15.097482 BFGS: 1723 17:20:36 -5375.619369 15.024737 BFGS: 1724 17:20:37 -5376.359093 14.949035 BFGS: 1725 17:20:37 -5377.094359 14.871471 BFGS: 1726 17:20:37 -5377.825479 14.792134 BFGS: 1727 17:20:37 -5378.552513 14.711048 BFGS: 1728 17:20:37 -5379.275402 14.628220 BFGS: 1729 17:20:37 -5379.994108 14.543669 BFGS: 1730 17:20:38 -5380.708582 14.457415 BFGS: 1731 17:20:38 -5381.418794 14.372094 BFGS: 1732 17:20:38 -5382.124864 14.282140 BFGS: 1733 17:20:38 -5382.826433 14.190476 BFGS: 1734 17:20:38 -5383.523577 14.097487 BFGS: 1735 17:20:38 -5384.216259 14.002943 BFGS: 1736 17:20:39 -5384.904418 13.906865 BFGS: 1737 17:20:39 -5385.588015 13.809246 BFGS: 1738 17:20:39 -5386.267773 13.728956 BFGS: 1739 17:20:39 -5386.943172 13.629343 BFGS: 1740 17:20:39 -5387.613840 13.539097 BFGS: 1741 17:20:40 -5388.280169 13.435397 BFGS: 1742 17:20:40 -5388.941766 13.330332 BFGS: 1743 17:20:40 -5389.598545 13.223863 BFGS: 1744 17:20:40 -5390.250448 13.115963 BFGS: 1745 17:20:40 -5390.897431 13.006648 BFGS: 1746 17:20:40 -5391.539449 12.895931 BFGS: 1747 17:20:41 -5392.176457 12.783829 BFGS: 1748 17:20:41 -5392.808414 12.670361 BFGS: 1749 17:20:41 -5393.435504 12.566843 BFGS: 1750 17:20:41 -5394.057233 12.463025 BFGS: 1751 17:20:41 -5394.674644 12.347068 BFGS: 1752 17:20:41 -5395.287195 12.229247 BFGS: 1753 17:20:42 -5395.894540 12.109849 BFGS: 1754 17:20:42 -5396.496677 11.989031 BFGS: 1755 17:20:42 -5397.093487 11.866832 BFGS: 1756 17:20:42 -5397.684947 11.743332 BFGS: 1757 17:20:42 -5398.270999 11.618554 BFGS: 1758 17:20:42 -5398.852343 11.514621 BFGS: 1759 17:20:43 -5399.428481 11.388558 BFGS: 1760 17:20:43 -5399.999402 11.260790 BFGS: 1761 17:20:43 -5400.564521 11.131597 BFGS: 1762 17:20:43 -5401.124169 11.001182 BFGS: 1763 17:20:43 -5401.678111 10.869467 BFGS: 1764 17:20:44 -5402.226424 10.736610 BFGS: 1765 17:20:44 -5402.769010 10.602584 BFGS: 1766 17:20:44 -5403.305867 10.467453 BFGS: 1767 17:20:44 -5403.836939 10.331215 BFGS: 1768 17:20:44 -5404.362201 10.193900 BFGS: 1769 17:20:44 -5404.881857 10.067036 BFGS: 1770 17:20:45 -5405.396035 9.927167 BFGS: 1771 17:20:45 -5405.904059 9.786334 BFGS: 1772 17:20:45 -5406.406190 9.644716 BFGS: 1773 17:20:45 -5406.902258 9.502082 BFGS: 1774 17:20:45 -5407.392338 9.358524 BFGS: 1775 17:20:45 -5407.876337 9.213983 BFGS: 1776 17:20:46 -5408.354266 9.068504 BFGS: 1777 17:20:46 -5408.826067 8.922072 BFGS: 1778 17:20:46 -5409.291727 8.774714 BFGS: 1779 17:20:46 -5409.751201 8.626432 BFGS: 1780 17:20:46 -5410.204781 8.483419 BFGS: 1781 17:20:47 -5410.652336 8.335220 BFGS: 1782 17:20:47 -5411.093691 8.185033 BFGS: 1783 17:20:47 -5411.528915 8.045688 BFGS: 1784 17:20:47 -5411.958217 8.016018 BFGS: 1785 17:20:48 -5412.380745 8.016566 BFGS: 1786 17:20:48 -5412.797095 8.014111 BFGS: 1787 17:20:48 -5413.206764 8.011179 BFGS: 1788 17:20:48 -5413.610168 8.006234 BFGS: 1789 17:20:48 -5414.006965 7.999471 BFGS: 1790 17:20:48 -5414.397090 7.993621 BFGS: 1791 17:20:49 -5414.780872 7.984961 BFGS: 1792 17:20:49 -5415.158633 7.971089 BFGS: 1793 17:20:49 -5415.529577 7.959943 BFGS: 1794 17:20:49 -5415.894303 7.944648 BFGS: 1795 17:20:50 -5416.252114 7.928307 BFGS: 1796 17:20:50 -5416.603569 7.908856 BFGS: 1797 17:20:50 -5416.948119 7.888112 BFGS: 1798 17:20:50 -5417.286211 7.864466 BFGS: 1799 17:20:50 -5417.617397 7.839427 BFGS: 1800 17:20:51 -5417.942051 7.811506 BFGS: 1801 17:20:51 -5418.259891 7.778965 BFGS: 1802 17:20:51 -5418.571506 7.750684 BFGS: 1803 17:20:51 -5418.875952 7.718485 BFGS: 1804 17:20:51 -5419.174379 7.682612 BFGS: 1805 17:20:51 -5419.465499 7.643100 BFGS: 1806 17:20:52 -5419.750074 7.599609 BFGS: 1807 17:20:52 -5420.027982 7.557462 BFGS: 1808 17:20:52 -5420.299327 7.513098 BFGS: 1809 17:20:52 -5420.563634 7.465753 BFGS: 1810 17:20:52 -5420.821248 7.415199 BFGS: 1811 17:20:53 -5421.071825 7.362447 BFGS: 1812 17:20:53 -5421.315979 7.307258 BFGS: 1813 17:20:53 -5421.553306 7.248881 BFGS: 1814 17:20:53 -5421.784311 7.188633 BFGS: 1815 17:20:54 -5422.008013 7.124601 BFGS: 1816 17:20:54 -5422.225109 7.055431 BFGS: 1817 17:20:54 -5422.434951 6.985533 BFGS: 1818 17:20:54 -5422.638671 6.907403 BFGS: 1819 17:20:55 -5422.835082 6.835204 BFGS: 1820 17:20:55 -5423.025614 6.751462 BFGS: 1821 17:20:55 -5423.208486 6.671254 BFGS: 1822 17:20:55 -5423.385213 6.579811 BFGS: 1823 17:20:55 -5423.554388 6.492306 BFGS: 1824 17:20:55 -5423.717338 6.390742 BFGS: 1825 17:20:56 -5423.872922 6.291848 BFGS: 1826 17:20:56 -5424.022206 6.180188 BFGS: 1827 17:20:56 -5424.164438 6.072706 BFGS: 1828 17:20:56 -5424.300645 5.950865 BFGS: 1829 17:20:56 -5424.429939 5.828191 BFGS: 1830 17:20:57 -5424.552886 5.693087 BFGS: 1831 17:20:57 -5424.669202 5.554512 BFGS: 1832 17:20:57 -5424.779326 5.403427 BFGS: 1833 17:20:57 -5424.883142 5.245279 BFGS: 1834 17:20:57 -5424.981023 5.073464 BFGS: 1835 17:20:57 -5425.073100 4.888846 BFGS: 1836 17:20:58 -5425.160199 4.689791 BFGS: 1837 17:20:58 -5425.241660 4.479999 BFGS: 1838 17:20:58 -5425.318490 4.244369 BFGS: 1839 17:20:58 -5425.391311 3.985759 BFGS: 1840 17:20:58 -5425.461380 3.687112 BFGS: 1841 17:20:58 -5425.530368 3.340941 BFGS: 1842 17:20:59 -5425.602405 2.905491 BFGS: 1843 17:20:59 -5425.682453 2.334671 BFGS: 1844 17:20:59 -5425.785043 1.562014 BFGS: 1845 17:20:59 -5425.881130 1.365459 BFGS: 1846 17:21:00 -5425.960939 1.142932 BFGS: 1847 17:21:00 -5426.018855 0.941990 BFGS: 1848 17:21:00 -5426.065594 0.773775 BFGS: 1849 17:21:00 -5426.103256 0.597202 BFGS: 1850 17:21:00 -5426.131792 0.428028 BFGS: 1851 17:21:01 -5426.151292 0.260884 BFGS: 1852 17:21:01 -5426.161781 0.096923 BFGS: 1853 17:21:01 -5426.163772 0.025884 BFGS: 1854 17:21:01 -5426.163793 0.022246 BFGS: 1855 17:21:01 -5426.163857 0.006726 BFGS: 1856 17:21:02 -5426.163861 0.003241 BFGS: 1857 17:21:02 -5426.163862 0.000460 BFGS: 1858 17:21:02 -5426.163862 0.000300 BFGS: 1859 17:21:02 -5426.163862 0.000110 BFGS: 1860 17:21:03 -5426.163862 0.000050 BFGS: 1861 17:21:03 -5426.163862 0.000016 BFGS: 1862 17:21:04 -5426.163862 0.000005 BFGS: 1863 17:21:04 -5426.163862 0.000002 BFGS: 1864 17:21:04 -5426.163862 0.000001 BFGS: 1865 17:21:04 -5426.163862 0.000000 BFGS: 1866 17:21:04 -5426.163862 0.000000 BFGS: 1867 17:21:05 -5426.163862 0.000000 BFGS: 1868 17:21:05 -5426.163862 0.000000 BFGS: 1869 17:21:05 -5426.163862 0.000000 BFGS: 1870 17:21:06 -5426.163862 0.000000 Minimization converged after 1870 steps. Maximum force component: 1.2494785912062642e-08 eV/Angstrom Maximum stress component: 3.995548927910018e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.16444186 0.83555814 0.19758732] [0.16444186 0.32888373 0.19758732] [0.67111627 0.83555814 0.19758732] [0.83555814 0.16444186 0.80241268] [0.32888373 0.16444186 0.80241268] [0.83555814 0.67111627 0.80241268] [0.83110853 0.16889147 0.53092066] [0.83110853 0.66221706 0.53092066] [0.33778294 0.16889147 0.53092066] [0.5022248 0.4977752 0.13574601] [0.99555039 0.4977752 0.13574601] [0.5022248 0.00444961 0.13574601] [0.4977752 0.5022248 0.86425399] [0.4977752 0.99555039 0.86425399] [0.00444961 0.5022248 0.86425399] [0.16889147 0.83110853 0.46907934] [0.66221706 0.83110853 0.46907934] [0.16889147 0.33778294 0.46907934] [0.06065402 0.93934598 0.20247359] [0.06065402 0.12130804 0.20247359] [0.87869196 0.93934598 0.20247359] [0.93934598 0.06065402 0.79752641] [0.12130804 0.06065402 0.79752641] [0.93934598 0.87869196 0.79752641] [0.72732069 0.27267931 0.53580692] [0.72732069 0.45464137 0.53580692] [0.54535863 0.27267931 0.53580692] [0.60601265 0.39398735 0.13085974] [0.78797471 0.39398735 0.13085974] [0.60601265 0.21202529 0.13085974] [0.39398735 0.60601265 0.86914026] [0.39398735 0.78797471 0.86914026] [0.21202529 0.60601265 0.86914026] [0.27267931 0.72732069 0.46419308] [0.45464137 0.72732069 0.46419308] [0.27267931 0.54535863 0.46419308] [0.7141701 0.10777577 0.12740403] [0.89222423 0.60639434 0.12740403] [0.39360566 0.2858299 0.12740403] [0.10777577 0.7141701 0.87259597] [0.60639434 0.89222423 0.87259597] [0.2858299 0.39360566 0.87259597] [0.38083677 0.4411091 0.46073737] [0.5588909 0.93972767 0.46073737] [0.06027233 0.61916323 0.46073737] [0.77444243 0.04750344 0.2059293 ] [0.273061 0.22555757 0.2059293 ] [0.95249656 0.726939 0.2059293 ] [0.04750344 0.77444243 0.7940707 ] [0.22555757 0.273061 0.7940707 ] [0.726939 0.95249656 0.7940707 ] [0.4411091 0.38083677 0.53926263] [0.93972767 0.5588909 0.53926263] [0.61916323 0.06027233 0.53926263] [0.2858299 0.89222423 0.87259597] [0.10777577 0.39360566 0.87259597] [0.60639434 0.7141701 0.87259597] [0.89222423 0.2858299 0.12740403] [0.39360566 0.10777577 0.12740403] [0.7141701 0.60639434 0.12740403] [0.95249656 0.22555757 0.2059293 ] [0.77444243 0.726939 0.2059293 ] [0.273061 0.04750344 0.2059293 ] [0.5588909 0.61916323 0.46073737] [0.06027233 0.4411091 0.46073737] [0.38083677 0.93972767 0.46073737] [0.61916323 0.5588909 0.53926263] [0.4411091 0.06027233 0.53926263] [0.93972767 0.38083677 0.53926263] [0.22555757 0.95249656 0.7940707 ] [0.726939 0.77444243 0.7940707 ] [0.04750344 0.273061 0.7940707 ] [0.60314159 0.02334827 0.04758167] [0.97665173 0.57979332 0.04758167] [0.42020668 0.39685841 0.04758167] [0.02334827 0.60314159 0.95241833] [0.57979332 0.97665173 0.95241833] [0.39685841 0.42020668 0.95241833] [0.26980826 0.3566816 0.38091501] [0.6433184 0.91312666 0.38091501] [0.08687334 0.73019174 0.38091501] [0.69001494 0.93647493 0.28575166] [0.24645999 0.30998506 0.28575166] [0.06352507 0.75354001 0.28575166] [0.93647493 0.69001494 0.71424834] [0.30998506 0.24645999 0.71424834] [0.75354001 0.06352507 0.71424834] [0.3566816 0.26980826 0.61908499] [0.91312666 0.6433184 0.61908499] [0.73019174 0.08687334 0.61908499] [0.39685841 0.97665173 0.95241833] [0.02334827 0.42020668 0.95241833] [0.57979332 0.60314159 0.95241833] [0.97665173 0.39685841 0.04758167] [0.42020668 0.02334827 0.04758167] [0.60314159 0.57979332 0.04758167] [0.06352507 0.30998506 0.28575166] [0.69001494 0.75354001 0.28575166] [0.24645999 0.93647493 0.28575166] [0.6433184 0.73019174 0.38091501] [0.08687334 0.3566816 0.38091501] [0.26980826 0.91312666 0.38091501] [0.73019174 0.6433184 0.61908499] [0.3566816 0.08687334 0.61908499] [0.91312666 0.26980826 0.61908499] [0.30998506 0.06352507 0.71424834] [0.75354001 0.69001494 0.71424834] [0.93647493 0.24645999 0.71424834] [0.81670693 0.8178371 0.11854473] [0.1821629 0.99886983 0.11854473] [0.00113017 0.18329307 0.11854473] [0.8178371 0.81670693 0.88145527] [0.99886983 0.1821629 0.88145527] [0.18329307 0.00113017 0.88145527] [0.48337359 0.15117043 0.45187806] [0.84882957 0.33220316 0.45187806] [0.66779684 0.51662641 0.45187806] [0.48450376 0.15004026 0.21478861] [0.66553649 0.51549624 0.21478861] [0.84995974 0.33446351 0.21478861] [0.15004026 0.48450376 0.78521139] [0.51549624 0.66553649 0.78521139] [0.33446351 0.84995974 0.78521139] [0.15117043 0.48337359 0.54812194] [0.33220316 0.84882957 0.54812194] [0.51662641 0.66779684 0.54812194] [0.18329307 0.1821629 0.88145527] [0.8178371 0.00113017 0.88145527] [0.99886983 0.81670693 0.88145527] [0.1821629 0.18329307 0.11854473] [0.00113017 0.8178371 0.11854473] [0.81670693 0.99886983 0.11854473] [0.84995974 0.51549624 0.21478861] [0.48450376 0.33446351 0.21478861] [0.66553649 0.15004026 0.21478861] [0.84882957 0.51662641 0.45187806] [0.66779684 0.15117043 0.45187806] [0.48337359 0.33220316 0.45187806] [0.51662641 0.84882957 0.54812194] [0.15117043 0.66779684 0.54812194] [0.33220316 0.48337359 0.54812194] [0.51549624 0.84995974 0.78521139] [0.33446351 0.48450376 0.78521139] [0.15004026 0.66553649 0.78521139] [0.60192683 0.89395915 0.11997068] [0.10604085 0.70796768 0.11997068] [0.29203232 0.39807317 0.11997068] [0.89395915 0.60192683 0.88002932] [0.70796768 0.10604085 0.88002932] [0.39807317 0.29203232 0.88002932] [0.26859349 0.22729248 0.45330402] [0.77270752 0.04130101 0.45330402] [0.95869899 0.73140651 0.45330402] [0.56062582 0.93526016 0.21336265] [0.37463434 0.43937418 0.21336265] [0.06473984 0.62536566 0.21336265] [0.93526016 0.56062582 0.78663735] [0.43937418 0.37463434 0.78663735] [0.62536566 0.06473984 0.78663735] [0.22729248 0.26859349 0.54669598] [0.04130101 0.77270752 0.54669598] [0.73140651 0.95869899 0.54669598] [0.39807317 0.10604085 0.88002932] [0.89395915 0.29203232 0.88002932] [0.70796768 0.60192683 0.88002932] [0.10604085 0.39807317 0.11997068] [0.29203232 0.89395915 0.11997068] [0.60192683 0.70796768 0.11997068] [0.06473984 0.43937418 0.21336265] [0.56062582 0.62536566 0.21336265] [0.37463434 0.93526016 0.21336265] [0.77270752 0.73140651 0.45330402] [0.95869899 0.22729248 0.45330402] [0.26859349 0.04130101 0.45330402] [0.73140651 0.77270752 0.54669598] [0.22729248 0.95869899 0.54669598] [0.04130101 0.26859349 0.54669598] [0.43937418 0.06473984 0.78663735] [0.62536566 0.56062582 0.78663735] [0.93526016 0.37463434 0.78663735]] cellpar = Cell([[8.047636643886268, 6.706270718942033e-17, -3.6995650650628117e-28], [-4.023818321943134, 6.9694577740323345, -7.399130075345858e-28], [-8.204832019948847e-28, -2.3685309132140865e-27, 15.069736289344302]]) forces = [[ 4.79206254e-09 -2.76669860e-09 -2.53627195e-09] [-3.50486727e-25 5.53339720e-09 -2.53627195e-09] [-4.79206254e-09 -2.76669860e-09 -2.53627195e-09] [-4.79206254e-09 2.76669860e-09 2.53627195e-09] [ 4.79206254e-09 2.76669860e-09 2.53627195e-09] [-4.84082155e-25 -5.53339720e-09 2.53627195e-09] [ 4.79206254e-09 -2.76669860e-09 -2.53627195e-09] [-7.56688763e-25 5.53339720e-09 -2.53627195e-09] [-4.79206254e-09 -2.76669860e-09 -2.53627195e-09] [-4.79206254e-09 2.76669860e-09 2.53627195e-09] [ 4.79206254e-09 2.76669860e-09 2.53627195e-09] [-6.80290924e-26 -5.53339720e-09 2.53627195e-09] [ 4.79206254e-09 -2.76669860e-09 -2.53627195e-09] [ 1.31618828e-24 5.53339720e-09 -2.53627195e-09] [-4.79206254e-09 -2.76669860e-09 -2.53627195e-09] [-4.79206254e-09 2.76669860e-09 2.53627195e-09] [ 4.79206254e-09 2.76669860e-09 2.53627195e-09] [-4.89007669e-25 -5.53339720e-09 2.53627195e-09] [ 1.14159653e-09 -6.59101065e-10 1.24947859e-08] [-9.36402705e-26 1.31820213e-09 1.24947859e-08] [-1.14159653e-09 -6.59101065e-10 1.24947859e-08] [-1.14159653e-09 6.59101065e-10 -1.24947859e-08] [ 1.14159653e-09 6.59101065e-10 -1.24947859e-08] [ 9.42559597e-26 -1.31820213e-09 -1.24947859e-08] [ 1.14159653e-09 -6.59101065e-10 1.24947859e-08] [ 1.13154883e-25 1.31820213e-09 1.24947859e-08] [-1.14159653e-09 -6.59101065e-10 1.24947859e-08] [-1.14159653e-09 6.59101065e-10 -1.24947859e-08] [ 1.14159653e-09 6.59101065e-10 -1.24947859e-08] [-1.13154883e-25 -1.31820213e-09 -1.24947859e-08] [ 1.14159653e-09 -6.59101065e-10 1.24947859e-08] [ 9.14161691e-27 1.31820213e-09 1.24947859e-08] [-1.14159653e-09 -6.59101065e-10 1.24947859e-08] [-1.14159653e-09 6.59101065e-10 -1.24947859e-08] [ 1.14159653e-09 6.59101065e-10 -1.24947859e-08] [-9.14161691e-27 -1.31820213e-09 -1.24947859e-08] [-7.06821406e-09 -7.50652259e-09 9.11207340e-10] [ 1.00349463e-08 -2.36799164e-09 9.11207340e-10] [-2.96673222e-09 9.87451423e-09 9.11207340e-10] [-2.96673222e-09 -9.87451423e-09 -9.11207340e-10] [-7.06821406e-09 7.50652259e-09 -9.11207340e-10] [ 1.00349463e-08 2.36799164e-09 -9.11207340e-10] [-7.06821406e-09 -7.50652259e-09 9.11207340e-10] [ 1.00349463e-08 -2.36799164e-09 9.11207340e-10] [-2.96673222e-09 9.87451423e-09 9.11207340e-10] [-2.96673222e-09 -9.87451423e-09 -9.11207340e-10] [-7.06821406e-09 7.50652259e-09 -9.11207340e-10] [ 1.00349463e-08 2.36799164e-09 -9.11207340e-10] [-7.06821406e-09 -7.50652259e-09 9.11207340e-10] [ 1.00349463e-08 -2.36799164e-09 9.11207340e-10] [-2.96673222e-09 9.87451423e-09 9.11207340e-10] [-2.96673222e-09 -9.87451423e-09 -9.11207340e-10] [-7.06821406e-09 7.50652259e-09 -9.11207340e-10] [ 1.00349463e-08 2.36799164e-09 -9.11207340e-10] [ 7.06821406e-09 7.50652259e-09 -9.11207340e-10] [-1.00349463e-08 2.36799164e-09 -9.11207340e-10] [ 2.96673222e-09 -9.87451423e-09 -9.11207340e-10] [ 2.96673222e-09 9.87451423e-09 9.11207340e-10] [ 7.06821406e-09 -7.50652259e-09 9.11207340e-10] [-1.00349463e-08 -2.36799164e-09 9.11207340e-10] [ 7.06821406e-09 7.50652259e-09 -9.11207340e-10] [-1.00349463e-08 2.36799164e-09 -9.11207340e-10] [ 2.96673222e-09 -9.87451423e-09 -9.11207340e-10] [ 2.96673222e-09 9.87451423e-09 9.11207340e-10] [ 7.06821406e-09 -7.50652259e-09 9.11207340e-10] [-1.00349463e-08 -2.36799164e-09 9.11207340e-10] [ 7.06821406e-09 7.50652259e-09 -9.11207340e-10] [-1.00349463e-08 2.36799164e-09 -9.11207340e-10] [ 2.96673222e-09 -9.87451423e-09 -9.11207340e-10] [ 2.96673222e-09 9.87451423e-09 9.11207340e-10] [ 7.06821406e-09 -7.50652259e-09 9.11207340e-10] [-1.00349463e-08 -2.36799164e-09 9.11207340e-10] [ 3.09780963e-10 -5.50866405e-10 2.74959305e-09] [ 3.22173820e-10 5.43711386e-10 2.74959305e-09] [-6.31954783e-10 7.15501900e-12 2.74959305e-09] [-6.31954783e-10 -7.15501900e-12 -2.74959305e-09] [ 3.09780963e-10 5.50866405e-10 -2.74959305e-09] [ 3.22173820e-10 -5.43711386e-10 -2.74959305e-09] [ 3.09780963e-10 -5.50866405e-10 2.74959305e-09] [ 3.22173820e-10 5.43711386e-10 2.74959305e-09] [-6.31954783e-10 7.15501900e-12 2.74959305e-09] [-6.31954783e-10 -7.15501900e-12 -2.74959305e-09] [ 3.09780963e-10 5.50866405e-10 -2.74959305e-09] [ 3.22173820e-10 -5.43711386e-10 -2.74959305e-09] [ 3.09780963e-10 -5.50866405e-10 2.74959305e-09] [ 3.22173820e-10 5.43711386e-10 2.74959305e-09] [-6.31954783e-10 7.15501900e-12 2.74959305e-09] [-6.31954783e-10 -7.15501900e-12 -2.74959305e-09] [ 3.09780963e-10 5.50866405e-10 -2.74959305e-09] [ 3.22173820e-10 -5.43711386e-10 -2.74959305e-09] [-3.09780963e-10 5.50866405e-10 -2.74959305e-09] [-3.22173820e-10 -5.43711386e-10 -2.74959305e-09] [ 6.31954783e-10 -7.15501900e-12 -2.74959305e-09] [ 6.31954783e-10 7.15501900e-12 2.74959305e-09] [-3.09780963e-10 -5.50866405e-10 2.74959305e-09] [-3.22173820e-10 5.43711386e-10 2.74959305e-09] [-3.09780963e-10 5.50866405e-10 -2.74959305e-09] [-3.22173820e-10 -5.43711386e-10 -2.74959305e-09] [ 6.31954783e-10 -7.15501900e-12 -2.74959305e-09] [ 6.31954783e-10 7.15501900e-12 2.74959305e-09] [-3.09780963e-10 -5.50866405e-10 2.74959305e-09] [-3.22173820e-10 5.43711386e-10 2.74959305e-09] [-3.09780963e-10 5.50866405e-10 -2.74959305e-09] [-3.22173820e-10 -5.43711386e-10 -2.74959305e-09] [ 6.31954783e-10 -7.15501900e-12 -2.74959305e-09] [ 6.31954783e-10 7.15501900e-12 2.74959305e-09] [-3.09780963e-10 -5.50866405e-10 2.74959305e-09] [-3.22173820e-10 5.43711386e-10 2.74959305e-09] [ 6.66996711e-09 -3.57090326e-09 -4.75730570e-09] [-2.42490619e-10 7.56181259e-09 -4.75730570e-09] [-6.42747649e-09 -3.99090933e-09 -4.75730570e-09] [-6.42747649e-09 3.99090933e-09 4.75730570e-09] [ 6.66996711e-09 3.57090326e-09 4.75730570e-09] [-2.42490619e-10 -7.56181259e-09 4.75730570e-09] [ 6.66996711e-09 -3.57090326e-09 -4.75730570e-09] [-2.42490619e-10 7.56181259e-09 -4.75730570e-09] [-6.42747649e-09 -3.99090933e-09 -4.75730570e-09] [-6.42747649e-09 3.99090933e-09 4.75730570e-09] [ 6.66996711e-09 3.57090326e-09 4.75730570e-09] [-2.42490619e-10 -7.56181259e-09 4.75730570e-09] [ 6.66996711e-09 -3.57090326e-09 -4.75730570e-09] [-2.42490619e-10 7.56181259e-09 -4.75730570e-09] [-6.42747649e-09 -3.99090933e-09 -4.75730570e-09] [-6.42747649e-09 3.99090933e-09 4.75730570e-09] [ 6.66996711e-09 3.57090326e-09 4.75730570e-09] [-2.42490619e-10 -7.56181259e-09 4.75730570e-09] [-6.66996711e-09 3.57090326e-09 4.75730570e-09] [ 2.42490619e-10 -7.56181259e-09 4.75730570e-09] [ 6.42747649e-09 3.99090933e-09 4.75730570e-09] [ 6.42747649e-09 -3.99090933e-09 -4.75730570e-09] [-6.66996711e-09 -3.57090326e-09 -4.75730570e-09] [ 2.42490619e-10 7.56181259e-09 -4.75730570e-09] [-6.66996711e-09 3.57090326e-09 4.75730570e-09] [ 2.42490619e-10 -7.56181259e-09 4.75730570e-09] [ 6.42747649e-09 3.99090933e-09 4.75730570e-09] [ 6.42747649e-09 -3.99090933e-09 -4.75730570e-09] [-6.66996711e-09 -3.57090326e-09 -4.75730570e-09] [ 2.42490619e-10 7.56181259e-09 -4.75730570e-09] [-6.66996711e-09 3.57090326e-09 4.75730570e-09] [ 2.42490619e-10 -7.56181259e-09 4.75730570e-09] [ 6.42747649e-09 3.99090933e-09 4.75730570e-09] [ 6.42747649e-09 -3.99090933e-09 -4.75730570e-09] [-6.66996711e-09 -3.57090326e-09 -4.75730570e-09] [ 2.42490619e-10 7.56181259e-09 -4.75730570e-09] [-6.10948569e-10 -5.67204062e-09 2.36735017e-09] [ 5.21760555e-09 2.30692333e-09 2.36735017e-09] [-4.60665698e-09 3.36511729e-09 2.36735017e-09] [-4.60665698e-09 -3.36511729e-09 -2.36735017e-09] [-6.10948569e-10 5.67204062e-09 -2.36735017e-09] [ 5.21760555e-09 -2.30692333e-09 -2.36735017e-09] [-6.10948569e-10 -5.67204062e-09 2.36735017e-09] [ 5.21760555e-09 2.30692333e-09 2.36735017e-09] [-4.60665698e-09 3.36511729e-09 2.36735017e-09] [-4.60665698e-09 -3.36511729e-09 -2.36735017e-09] [-6.10948569e-10 5.67204062e-09 -2.36735017e-09] [ 5.21760555e-09 -2.30692333e-09 -2.36735017e-09] [-6.10948569e-10 -5.67204062e-09 2.36735017e-09] [ 5.21760555e-09 2.30692333e-09 2.36735017e-09] [-4.60665698e-09 3.36511729e-09 2.36735017e-09] [-4.60665698e-09 -3.36511729e-09 -2.36735017e-09] [-6.10948569e-10 5.67204062e-09 -2.36735017e-09] [ 5.21760555e-09 -2.30692333e-09 -2.36735017e-09] [ 6.10948569e-10 5.67204062e-09 -2.36735017e-09] [-5.21760555e-09 -2.30692333e-09 -2.36735017e-09] [ 4.60665698e-09 -3.36511729e-09 -2.36735017e-09] [ 4.60665698e-09 3.36511729e-09 2.36735017e-09] [ 6.10948569e-10 -5.67204062e-09 2.36735017e-09] [-5.21760555e-09 2.30692333e-09 2.36735017e-09] [ 6.10948569e-10 5.67204062e-09 -2.36735017e-09] [-5.21760555e-09 -2.30692333e-09 -2.36735017e-09] [ 4.60665698e-09 -3.36511729e-09 -2.36735017e-09] [ 4.60665698e-09 3.36511729e-09 2.36735017e-09] [ 6.10948569e-10 -5.67204062e-09 2.36735017e-09] [-5.21760555e-09 2.30692333e-09 2.36735017e-09] [ 6.10948569e-10 5.67204062e-09 -2.36735017e-09] [-5.21760555e-09 -2.30692333e-09 -2.36735017e-09] [ 4.60665698e-09 -3.36511729e-09 -2.36735017e-09] [ 4.60665698e-09 3.36511729e-09 2.36735017e-09] [ 6.10948569e-10 -5.67204062e-09 2.36735017e-09] [-5.21760555e-09 2.30692333e-09 2.36735017e-09]] stress = [3.99554893e-10 3.99554893e-10 1.12554184e-10 1.60234126e-31 2.77533388e-31 5.20799178e-26] energy per atom = -30.145354786985926 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0