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 12:58:32 -2027.806117 111.647606 BFGS: 1 12:58:33 -2177.299409 30.082325 BFGS: 2 12:58:33 -2271.512305 26.683191 BFGS: 3 12:58:34 -2315.394808 25.723213 BFGS: 4 12:58:34 -2334.439579 22.017367 BFGS: 5 12:58:34 -2335.772621 24.025087 BFGS: 6 12:58:34 -2322.203962 31.870672 BFGS: 7 12:58:35 -2349.719222 25.795520 BFGS: 8 12:58:35 -2335.825949 27.406611 BFGS: 9 12:58:36 -2338.332446 26.228877 BFGS: 10 12:58:36 -2342.886056 18.744180 BFGS: 11 12:58:37 -2360.406139 10.649080 BFGS: 12 12:58:37 -2367.981967 9.519947 BFGS: 13 12:58:38 -2369.876999 12.466537 BFGS: 14 12:58:39 -2379.143282 11.098183 BFGS: 15 12:58:39 -2389.385115 9.367195 BFGS: 16 12:58:40 -2403.607924 10.008070 BFGS: 17 12:58:40 -2416.677226 10.898268 BFGS: 18 12:58:41 -2430.920500 10.949279 BFGS: 19 12:58:41 -2445.290333 12.791952 BFGS: 20 12:58:42 -2460.470105 16.210102 BFGS: 21 12:58:43 -2475.635803 18.796766 BFGS: 22 12:58:44 -2494.468611 21.062063 BFGS: 23 12:58:46 -2512.644052 25.138288 BFGS: 24 12:58:46 -2533.019741 29.088909 BFGS: 25 12:58:47 -2561.590534 22.031258 BFGS: 26 12:58:48 -2596.262722 20.797649 BFGS: 27 12:58:49 -2625.546317 23.540042 BFGS: 28 12:58:50 -2661.730611 25.976603 BFGS: 29 12:58:51 -2688.515550 26.804399 BFGS: 30 12:58:52 -2708.665057 27.820091 BFGS: 31 12:58:53 -2725.097663 28.384348 BFGS: 32 12:58:54 -2739.847542 28.919868 BFGS: 33 12:58:55 -2754.079411 29.465663 BFGS: 34 12:58:56 -2768.363247 30.041506 BFGS: 35 12:58:56 -2782.912721 30.646514 BFGS: 36 12:58:57 -2797.570368 31.245871 BFGS: 37 12:58:58 -2812.849945 31.737697 BFGS: 38 12:58:59 -2829.023241 32.110603 BFGS: 39 12:59:00 -2846.798813 32.387101 BFGS: 40 12:59:01 -2866.448169 32.311914 BFGS: 41 12:59:03 -2890.298225 32.772071 BFGS: 42 12:59:04 -2913.639965 31.568327 BFGS: 43 12:59:04 -2935.276906 29.050055 BFGS: 44 12:59:05 -2950.868382 25.435725 BFGS: 45 12:59:06 -2961.771303 22.820549 BFGS: 46 12:59:07 -2970.412172 21.717136 BFGS: 47 12:59:08 -2978.058777 22.113848 BFGS: 48 12:59:09 -2985.407326 22.723945 BFGS: 49 12:59:10 -2992.815140 23.491868 BFGS: 50 12:59:11 -3000.506021 24.402264 BFGS: 51 12:59:11 -3008.690994 25.468101 BFGS: 52 12:59:12 -3017.679659 26.733626 BFGS: 53 12:59:13 -3028.176282 28.336449 BFGS: 54 12:59:14 -3042.564995 30.713116 BFGS: 55 12:59:15 -3059.882200 33.571651 BFGS: 56 12:59:15 -3074.002654 35.215747 BFGS: 57 12:59:16 -3085.318849 36.334707 BFGS: 58 12:59:17 -3095.375101 37.193514 BFGS: 59 12:59:18 -3104.601945 37.907044 BFGS: 60 12:59:19 -3113.275098 38.508398 BFGS: 61 12:59:20 -3121.302761 39.074827 BFGS: 62 12:59:21 -3128.855286 39.599292 BFGS: 63 12:59:22 -3135.939728 40.153354 BFGS: 64 12:59:22 -3142.638718 40.686467 BFGS: 65 12:59:23 -3149.052231 41.280143 BFGS: 66 12:59:24 -3155.112471 41.869565 BFGS: 67 12:59:25 -3160.421933 42.428581 BFGS: 68 12:59:25 -3165.202459 42.945859 BFGS: 69 12:59:26 -3178.533039 44.328415 BFGS: 70 12:59:27 -3186.927902 45.262631 BFGS: 71 12:59:28 -3195.370170 46.234115 BFGS: 72 12:59:29 -3206.792083 47.545321 BFGS: 73 12:59:29 -3217.994888 48.883084 BFGS: 74 12:59:30 -3229.516125 50.282032 BFGS: 75 12:59:31 -3246.328065 52.371343 BFGS: 76 12:59:31 -3261.521692 54.362787 BFGS: 77 12:59:32 -3275.801717 56.266538 BFGS: 78 12:59:33 -3288.043465 57.922404 BFGS: 79 12:59:34 -3297.865087 59.248077 BFGS: 80 12:59:34 -3306.813889 60.450876 BFGS: 81 12:59:35 -3314.963885 61.550143 BFGS: 82 12:59:36 -3322.378898 62.522371 BFGS: 83 12:59:36 -3329.119713 63.388117 BFGS: 84 12:59:37 -3335.940432 64.258299 BFGS: 85 12:59:38 -3342.623647 65.083293 BFGS: 86 12:59:39 -3349.338513 65.888508 BFGS: 87 12:59:40 -3356.266456 66.701048 BFGS: 88 12:59:41 -3363.569602 67.514235 BFGS: 89 12:59:42 -3372.103938 68.467585 BFGS: 90 12:59:42 -3382.359818 69.484452 BFGS: 91 12:59:43 -3397.652911 71.152085 BFGS: 92 12:59:44 -3409.117327 72.049327 BFGS: 93 12:59:45 -3416.835853 73.309487 BFGS: 94 12:59:46 -3426.854871 72.543479 BFGS: 95 12:59:46 -3432.087643 74.254116 BFGS: 96 12:59:47 -3440.856505 73.043518 BFGS: 97 12:59:48 -3445.940381 73.552613 BFGS: 98 12:59:49 -3451.454752 73.337460 BFGS: 99 12:59:50 -3456.858368 73.373112 BFGS: 100 12:59:50 -3462.510269 73.134312 BFGS: 101 12:59:51 -3468.432681 72.941431 BFGS: 102 12:59:52 -3474.561372 72.618946 BFGS: 103 12:59:53 -3480.926891 72.311405 BFGS: 104 12:59:53 -3487.365703 72.452656 BFGS: 105 12:59:54 -3493.260815 72.453792 BFGS: 106 12:59:55 -3498.699496 72.626851 BFGS: 107 12:59:55 -3503.757624 72.681287 BFGS: 108 12:59:56 -3508.215230 72.855726 BFGS: 109 12:59:57 -3512.772393 72.970574 BFGS: 110 12:59:58 -3516.887327 73.151605 BFGS: 111 12:59:58 -3520.726282 73.310808 BFGS: 112 12:59:59 -3524.180828 73.492496 BFGS: 113 13:00:00 -3527.335801 73.659505 BFGS: 114 13:00:00 -3530.235846 73.827331 BFGS: 115 13:00:01 -3532.954087 73.985300 BFGS: 116 13:00:02 -3535.538860 74.139288 BFGS: 117 13:00:03 -3538.029878 74.286876 BFGS: 118 13:00:03 -3540.452857 74.430292 BFGS: 119 13:00:04 -3542.825081 74.569130 BFGS: 120 13:00:05 -3545.157065 74.704199 BFGS: 121 13:00:06 -3547.454929 74.835415 BFGS: 122 13:00:07 -3549.699265 74.968400 BFGS: 123 13:00:07 -3551.974586 75.092391 BFGS: 124 13:00:08 -3554.184187 75.213621 BFGS: 125 13:00:09 -3556.385139 75.329903 BFGS: 126 13:00:10 -3558.531431 75.442592 BFGS: 127 13:00:10 -3560.654493 75.550283 BFGS: 128 13:00:12 -3562.727706 75.653711 BFGS: 129 13:00:12 -3564.770206 75.751912 BFGS: 130 13:00:13 -3566.765254 75.845545 BFGS: 131 13:00:14 -3568.725967 75.933833 BFGS: 132 13:00:14 -3570.641074 76.017480 BFGS: 133 13:00:15 -3572.520530 76.095798 BFGS: 134 13:00:16 -3574.356223 76.169558 BFGS: 135 13:00:17 -3576.156642 76.238108 BFGS: 136 13:00:18 -3577.882434 76.303845 BFGS: 137 13:00:18 -3579.588988 76.361118 BFGS: 138 13:00:19 -3581.256578 76.419293 BFGS: 139 13:00:20 -3582.924993 76.468870 BFGS: 140 13:00:21 -3584.539836 76.518436 BFGS: 141 13:00:22 -3586.145126 76.560250 BFGS: 142 13:00:22 -3587.696812 76.601444 BFGS: 143 13:00:23 -3589.261150 76.634463 BFGS: 144 13:00:24 -3590.770452 76.669687 BFGS: 145 13:00:25 -3592.244407 76.697231 BFGS: 146 13:00:26 -3593.671809 76.723759 BFGS: 147 13:00:27 -3595.075388 76.744232 BFGS: 148 13:00:28 -3596.440307 76.763702 BFGS: 149 13:00:29 -3597.785196 76.778171 BFGS: 150 13:00:30 -3599.096395 76.791677 BFGS: 151 13:00:30 -3600.388429 76.800862 BFGS: 152 13:00:31 -3601.649974 76.809106 BFGS: 153 13:00:32 -3602.892626 76.813545 BFGS: 154 13:00:33 -3604.107266 76.817093 BFGS: 155 13:00:33 -3605.303418 76.817278 BFGS: 156 13:00:34 -3606.473730 76.816664 BFGS: 157 13:00:35 -3607.626201 76.813089 BFGS: 158 13:00:35 -3608.754841 76.808835 BFGS: 159 13:00:36 -3609.866484 76.801994 BFGS: 160 13:00:36 -3610.956221 76.794612 BFGS: 161 13:00:37 -3612.029970 76.784989 BFGS: 162 13:00:38 -3613.083729 76.774969 BFGS: 163 13:00:39 -3614.122670 76.763036 BFGS: 164 13:00:39 -3615.143606 76.750843 BFGS: 165 13:00:40 -3616.151083 76.737045 BFGS: 166 13:00:41 -3617.142688 76.723109 BFGS: 167 13:00:42 -3618.122417 76.707858 BFGS: 168 13:00:42 -3619.088611 76.692568 BFGS: 169 13:00:43 -3620.044765 76.676235 BFGS: 170 13:00:44 -3620.989950 76.659925 BFGS: 171 13:00:45 -3621.927177 76.642832 BFGS: 172 13:00:46 -3622.856203 76.625789 BFGS: 173 13:00:47 -3623.779556 76.608214 BFGS: 174 13:00:48 -3624.697610 76.590691 BFGS: 175 13:00:48 -3625.612499 76.568618 BFGS: 176 13:00:50 -3626.681409 76.559104 BFGS: 177 13:00:51 -3627.793741 76.549835 BFGS: 178 13:00:51 -3629.023256 76.555435 BFGS: 179 13:00:52 -3629.987717 76.526147 BFGS: 180 13:00:53 -3630.958627 76.499525 BFGS: 181 13:00:53 -3636.052455 75.599177 BFGS: 182 13:00:54 -3637.399034 75.529581 BFGS: 183 13:00:55 -3638.649330 75.483749 BFGS: 184 13:00:56 -3639.864280 75.443550 BFGS: 185 13:00:56 -3641.046321 75.405994 BFGS: 186 13:00:57 -3642.204354 75.369518 BFGS: 187 13:00:58 -3643.360682 75.333420 BFGS: 188 13:00:59 -3644.513456 75.297309 BFGS: 189 13:00:59 -3645.641906 75.263211 BFGS: 190 13:01:00 -3646.763493 75.228800 BFGS: 191 13:01:01 -3647.874179 75.192706 BFGS: 192 13:01:01 -3648.974225 75.156219 BFGS: 193 13:01:02 -3650.062706 75.118918 BFGS: 194 13:01:03 -3651.139489 75.081187 BFGS: 195 13:01:04 -3652.204119 75.042859 BFGS: 196 13:01:04 -3653.256518 75.004084 BFGS: 197 13:01:05 -3654.296558 74.964794 BFGS: 198 13:01:05 -3655.324348 74.925049 BFGS: 199 13:01:06 -3656.340064 74.884815 BFGS: 200 13:01:07 -3657.344077 74.844107 BFGS: 201 13:01:08 -3658.336900 74.802897 BFGS: 202 13:01:09 -3659.319249 74.761170 BFGS: 203 13:01:10 -3660.292050 74.718891 BFGS: 204 13:01:11 -3661.256487 74.676020 BFGS: 205 13:01:12 -3662.214050 74.632501 BFGS: 206 13:01:13 -3663.166595 74.588268 BFGS: 207 13:01:14 -3664.116431 74.543232 BFGS: 208 13:01:15 -3665.066420 74.497287 BFGS: 209 13:01:15 -3666.020113 74.450301 BFGS: 210 13:01:16 -3666.981909 74.402109 BFGS: 211 13:01:17 -3667.957267 74.352508 BFGS: 212 13:01:18 -3668.952943 74.301252 BFGS: 213 13:01:18 -3669.977284 74.248035 BFGS: 214 13:01:19 -3671.040542 74.192491 BFGS: 215 13:01:20 -3672.155183 74.134177 BFGS: 216 13:01:21 -3673.336089 74.072584 BFGS: 217 13:01:22 -3674.600457 74.007153 BFGS: 218 13:01:23 -3675.966986 73.937372 BFGS: 219 13:01:24 -3677.453718 73.863049 BFGS: 220 13:01:24 -3679.074620 73.784793 BFGS: 221 13:01:25 -3680.836068 73.703732 BFGS: 222 13:01:26 -3682.741192 73.620620 BFGS: 223 13:01:27 -3684.800787 73.535759 BFGS: 224 13:01:28 -3687.036412 73.449118 BFGS: 225 13:01:28 -3689.483353 73.360557 BFGS: 226 13:01:29 -3692.196141 73.269805 BFGS: 227 13:01:30 -3695.258256 73.176398 BFGS: 228 13:01:31 -3698.797951 73.079377 BFGS: 229 13:01:32 -3703.013093 72.976618 BFGS: 230 13:01:33 -3708.207440 72.863159 BFGS: 231 13:01:33 -3714.836045 72.727484 BFGS: 232 13:01:34 -3723.541400 72.544248 BFGS: 233 13:01:35 -3735.132372 72.263609 BFGS: 234 13:01:36 -3750.453468 71.806785 BFGS: 235 13:01:36 -3768.184660 71.131835 BFGS: 236 13:01:37 -3783.878070 70.396003 BFGS: 237 13:01:38 -3797.633869 69.630467 BFGS: 238 13:01:38 -3809.365311 68.891595 BFGS: 239 13:01:39 -3819.471288 68.209193 BFGS: 240 13:01:40 -3828.697896 68.731069 BFGS: 241 13:01:41 -3837.409548 69.354831 BFGS: 242 13:01:41 -3846.057532 69.986193 BFGS: 243 13:01:42 -3854.694602 70.615249 BFGS: 244 13:01:43 -3863.397837 71.247390 BFGS: 245 13:01:43 -3872.125371 71.866893 BFGS: 246 13:01:44 -3880.902876 72.477780 BFGS: 247 13:01:45 -3889.574247 73.050050 BFGS: 248 13:01:46 -3898.185722 73.601796 BFGS: 249 13:01:47 -3906.547393 74.099392 BFGS: 250 13:01:47 -3914.914975 74.606971 BFGS: 251 13:01:48 -3922.748651 75.007576 BFGS: 252 13:01:49 -3930.825570 75.483219 BFGS: 253 13:01:49 -3938.329039 75.841059 BFGS: 254 13:01:50 -3946.099735 76.281405 BFGS: 255 13:01:51 -3953.352665 76.620364 BFGS: 256 13:01:52 -3960.789268 77.026419 BFGS: 257 13:01:52 -3967.788789 77.353226 BFGS: 258 13:01:53 -3974.888170 77.731853 BFGS: 259 13:01:54 -3981.605328 78.046580 BFGS: 260 13:01:55 -3988.365848 78.403752 BFGS: 261 13:01:55 -3994.773839 78.705459 BFGS: 262 13:01:56 -4001.195099 79.045717 BFGS: 263 13:01:57 -4007.277149 79.333821 BFGS: 264 13:01:58 -4013.364918 79.661116 BFGS: 265 13:01:59 -4019.133942 79.946604 BFGS: 266 13:01:59 -4024.872967 80.260480 BFGS: 267 13:02:00 -4030.291228 80.523884 BFGS: 268 13:02:01 -4035.725817 80.832994 BFGS: 269 13:02:02 -4040.823729 81.082635 BFGS: 270 13:02:02 -4045.979351 81.391582 BFGS: 271 13:02:03 -4050.770278 81.627317 BFGS: 272 13:02:04 -4055.669273 81.939581 BFGS: 273 13:02:05 -4060.173581 82.162677 BFGS: 274 13:02:06 -4064.829295 82.478365 BFGS: 275 13:02:06 -4069.080328 82.700719 BFGS: 276 13:02:07 -4073.315084 82.981593 BFGS: 277 13:02:08 -4077.195563 83.201546 BFGS: 278 13:02:08 -4081.033731 83.476278 BFGS: 279 13:02:09 -4084.561242 83.687878 BFGS: 280 13:02:10 -4088.045303 83.949074 BFGS: 281 13:02:11 -4091.272309 84.155516 BFGS: 282 13:02:12 -4094.452131 84.404424 BFGS: 283 13:02:13 -4097.421543 84.607901 BFGS: 284 13:02:13 -4100.340236 84.846328 BFGS: 285 13:02:14 -4103.086690 85.047938 BFGS: 286 13:02:15 -4105.781549 85.277853 BFGS: 287 13:02:16 -4108.309123 85.471975 BFGS: 288 13:02:16 -4110.812940 85.704507 BFGS: 289 13:02:17 -4113.180245 85.897563 BFGS: 290 13:02:17 -4115.514230 86.121073 BFGS: 291 13:02:18 -4117.738397 86.316088 BFGS: 292 13:02:19 -4119.924131 86.533045 BFGS: 293 13:02:20 -4122.020395 86.729381 BFGS: 294 13:02:21 -4124.076814 86.941673 BFGS: 295 13:02:21 -4126.058867 87.138781 BFGS: 296 13:02:22 -4128.001938 87.347816 BFGS: 297 13:02:23 -4129.882020 87.545353 BFGS: 298 13:02:24 -4131.732481 87.758848 BFGS: 299 13:02:25 -4133.516591 87.952333 BFGS: 300 13:02:26 -4135.273734 88.159335 BFGS: 301 13:02:27 -4136.977192 88.354463 BFGS: 302 13:02:28 -4138.654760 88.559941 BFGS: 303 13:02:29 -4140.286224 88.756176 BFGS: 304 13:02:29 -4141.879810 88.948438 BFGS: 305 13:02:31 -4143.455181 89.157291 BFGS: 306 13:02:32 -4144.991128 89.353240 BFGS: 307 13:02:33 -4146.507423 89.560326 BFGS: 308 13:02:33 -4147.988361 89.756124 BFGS: 309 13:02:34 -4149.450874 89.962313 BFGS: 310 13:02:35 -4150.881721 90.157902 BFGS: 311 13:02:36 -4152.295600 90.363553 BFGS: 312 13:02:37 -4153.681044 90.558807 BFGS: 313 13:02:38 -4155.051020 90.764105 BFGS: 314 13:02:38 -4156.395438 90.958845 BFGS: 315 13:02:39 -4157.725825 91.163881 BFGS: 316 13:02:40 -4159.033295 91.357920 BFGS: 317 13:02:40 -4160.328347 91.562679 BFGS: 318 13:02:41 -4161.591605 91.748345 BFGS: 319 13:02:42 -4162.852628 91.959435 BFGS: 320 13:02:43 -4164.089723 92.148056 BFGS: 321 13:02:44 -4165.321624 92.356248 BFGS: 322 13:02:44 -4166.534145 92.545993 BFGS: 323 13:02:45 -4167.739126 92.750428 BFGS: 324 13:02:46 -4168.930222 92.941669 BFGS: 325 13:02:47 -4170.099292 93.125405 BFGS: 326 13:02:48 -4171.278057 93.329375 BFGS: 327 13:02:48 -4172.419422 93.500131 BFGS: 328 13:02:49 -4173.585699 93.711434 BFGS: 329 13:02:50 -4174.718748 93.893128 BFGS: 330 13:02:51 -4175.856102 94.086989 BFGS: 331 13:02:51 -4176.977534 94.276267 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6.415421 BFGS: 974 13:10:22 -5079.621431 6.409354 BFGS: 975 13:10:23 -5079.646063 6.403755 BFGS: 976 13:10:24 -5079.664736 6.398502 BFGS: 977 13:10:25 -5079.677806 6.393404 BFGS: 978 13:10:25 -5079.685935 6.388275 BFGS: 979 13:10:26 -5079.689852 6.385023 BFGS: 980 13:10:27 -5079.692101 6.386149 BFGS: 981 13:10:27 -5079.694079 6.389266 BFGS: 982 13:10:28 -5079.696819 6.396956 BFGS: 983 13:10:29 -5079.699073 6.401784 BFGS: 984 13:10:29 -5079.700350 6.402553 BFGS: 985 13:10:30 -5079.701003 6.396448 BFGS: 986 13:10:31 -5079.701571 6.388710 BFGS: 987 13:10:31 -5079.702219 6.374383 BFGS: 988 13:10:32 -5079.702946 6.361975 BFGS: 989 13:10:33 -5079.703403 6.354221 BFGS: 990 13:10:33 -5079.703608 6.361776 BFGS: 991 13:10:34 -5079.703720 6.367972 BFGS: 992 13:10:34 -5079.703809 6.383551 BFGS: 993 13:10:35 -5079.703896 6.397493 BFGS: 994 13:10:36 -5079.703985 6.416849 BFGS: 995 13:10:37 -5079.704042 6.423342 BFGS: 996 13:10:38 -5079.704076 6.424138 BFGS: 997 13:10:38 -5079.704100 6.419682 BFGS: 998 13:10:39 -5079.704119 6.415001 BFGS: 999 13:10:40 -5079.704133 6.411401 BFGS: 1000 13:10:41 -5079.704141 6.410595 BFGS: 1001 13:10:41 -5079.704146 6.411296 BFGS: 1002 13:10:42 -5079.704150 6.412864 BFGS: 1003 13:10:43 -5079.704152 6.414425 BFGS: 1004 13:10:44 -5079.704154 6.415342 BFGS: 1005 13:10:45 -5079.704155 6.415580 BFGS: 1006 13:10:45 -5079.704155 6.415460 BFGS: 1007 13:10:46 -5079.704155 6.415254 BFGS: 1008 13:10:46 -5079.704155 6.415024 BFGS: 1009 13:10:47 -5079.704155 6.414877 BFGS: 1010 13:10:48 -5079.704155 6.414730 BFGS: 1011 13:10:49 -5079.704155 6.414692 BFGS: 1012 13:10:49 -5079.704155 6.414639 BFGS: 1013 13:10:50 -5079.704155 6.414636 BFGS: 1014 13:10:51 -5079.704155 6.414629 BFGS: 1015 13:10:51 -5079.704155 6.414624 BFGS: 1016 13:10:51 -5079.704155 6.414608 BFGS: 1017 13:10:51 -5079.704156 6.414576 BFGS: 1018 13:10:51 -5079.704156 6.414508 BFGS: 1019 13:10:52 -5079.704157 6.414380 BFGS: 1020 13:10:52 -5079.704159 6.414143 BFGS: 1021 13:10:52 -5079.704165 6.413723 BFGS: 1022 13:10:52 -5079.704179 6.412991 BFGS: 1023 13:10:52 -5079.704218 6.411733 BFGS: 1024 13:10:52 -5079.704320 6.409585 BFGS: 1025 13:10:52 -5079.704587 6.405919 BFGS: 1026 13:10:53 -5079.705285 6.399634 BFGS: 1027 13:10:53 -5079.707111 6.388729 BFGS: 1028 13:10:53 -5079.711889 6.369422 BFGS: 1029 13:10:53 -5079.724379 6.334242 BFGS: 1030 13:10:53 -5079.756928 6.267865 BFGS: 1031 13:10:54 -5079.841106 6.138255 BFGS: 1032 13:10:55 -5080.053909 5.873330 BFGS: 1033 13:10:56 -5080.561833 5.366336 BFGS: 1034 13:10:56 -5080.986109 5.089253 BFGS: 1035 13:10:57 -5081.387196 4.963776 BFGS: 1036 13:10:58 -5081.748503 4.789417 BFGS: 1037 13:10:59 -5082.083810 4.591749 BFGS: 1038 13:11:00 -5082.399086 4.379509 BFGS: 1039 13:11:00 -5082.696916 4.157864 BFGS: 1040 13:11:01 -5082.978578 3.929695 BFGS: 1041 13:11:02 -5083.244662 3.696800 BFGS: 1042 13:11:03 -5083.495385 3.460303 BFGS: 1043 13:11:04 -5083.730748 3.220927 BFGS: 1044 13:11:05 -5083.950615 2.979138 BFGS: 1045 13:11:06 -5084.154761 2.735242 BFGS: 1046 13:11:06 -5084.342913 2.489437 BFGS: 1047 13:11:07 -5084.513575 2.248340 BFGS: 1048 13:11:08 -5084.668921 1.999583 BFGS: 1049 13:11:09 -5084.807441 1.748765 BFGS: 1050 13:11:09 -5084.928564 1.496020 BFGS: 1051 13:11:10 -5085.031809 1.241587 BFGS: 1052 13:11:11 -5085.116722 0.985407 BFGS: 1053 13:11:12 -5085.183026 0.732458 BFGS: 1054 13:11:13 -5085.228674 0.481322 BFGS: 1055 13:11:13 -5085.256573 0.220933 BFGS: 1056 13:11:14 -5085.264426 0.010177 BFGS: 1057 13:11:15 -5085.264433 0.005056 BFGS: 1058 13:11:16 -5085.264434 0.002112 BFGS: 1059 13:11:16 -5085.264435 0.000868 BFGS: 1060 13:11:17 -5085.264435 0.000338 BFGS: 1061 13:11:18 -5085.264435 0.000079 BFGS: 1062 13:11:18 -5085.264435 0.000025 BFGS: 1063 13:11:18 -5085.264435 0.000005 BFGS: 1064 13:11:19 -5085.264435 0.000001 BFGS: 1065 13:11:19 -5085.264435 0.000000 BFGS: 1066 13:11:19 -5085.264435 0.000000 BFGS: 1067 13:11:19 -5085.264435 0.000000 BFGS: 1068 13:11:19 -5085.264435 0.000000 BFGS: 1069 13:11:20 -5085.264435 0.000000 BFGS: 1070 13:11:20 -5085.264435 0.000000 Minimization converged after 1070 steps. Maximum force component: 6.265953539896575e-09 eV/Angstrom Maximum stress component: 3.04943276318836e-11 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 = [[0.16573756 0.83426244 0.17261953] [0.16573756 0.33147511 0.17261953] [0.66852489 0.83426244 0.17261953] [0.83426244 0.16573756 0.82738047] [0.33147511 0.16573756 0.82738047] [0.83426244 0.66852489 0.82738047] [0.83240422 0.16759578 0.50595286] [0.83240422 0.66480844 0.50595286] [0.33519156 0.16759578 0.50595286] [0.50092911 0.49907089 0.1607138 ] [0.99814178 0.49907089 0.1607138 ] [0.50092911 0.00185822 0.1607138 ] [0.49907089 0.50092911 0.8392862 ] [0.49907089 0.99814178 0.8392862 ] [0.00185822 0.50092911 0.8392862 ] [0.16759578 0.83240422 0.49404714] [0.66480844 0.83240422 0.49404714] [0.16759578 0.33519156 0.49404714] [0.06101514 0.93898486 0.16013694] [0.06101514 0.12203029 0.16013694] [0.87796971 0.93898486 0.16013694] [0.93898486 0.06101514 0.83986306] [0.12203029 0.06101514 0.83986306] [0.93898486 0.87796971 0.83986306] [0.72768181 0.27231819 0.49347028] [0.72768181 0.45536362 0.49347028] [0.54463638 0.27231819 0.49347028] [0.60565152 0.39434848 0.17319639] [0.78869695 0.39434848 0.17319639] [0.60565152 0.21130305 0.17319639] [0.39434848 0.60565152 0.82680361] [0.39434848 0.78869695 0.82680361] [0.21130305 0.60565152 0.82680361] [0.27231819 0.72768181 0.50652972] [0.45536362 0.72768181 0.50652972] [0.27231819 0.54463638 0.50652972] [0.70344935 0.11825399 0.15116503] [0.88174601 0.58519536 0.15116503] [0.41480464 0.29655065 0.15116503] [0.11825399 0.70344935 0.84883497] [0.58519536 0.88174601 0.84883497] [0.29655065 0.41480464 0.84883497] [0.37011602 0.45158732 0.48449836] [0.54841268 0.91852869 0.48449836] [0.08147131 0.62988398 0.48449836] [0.78492066 0.03678268 0.18216831] [0.25186203 0.21507934 0.18216831] [0.96321732 0.74813797 0.18216831] [0.03678268 0.78492066 0.81783169] [0.21507934 0.25186203 0.81783169] [0.74813797 0.96321732 0.81783169] [0.45158732 0.37011602 0.51550164] [0.91852869 0.54841268 0.51550164] [0.62988398 0.08147131 0.51550164] [0.29655065 0.88174601 0.84883497] [0.11825399 0.41480464 0.84883497] [0.58519536 0.70344935 0.84883497] [0.88174601 0.29655065 0.15116503] [0.41480464 0.11825399 0.15116503] [0.70344935 0.58519536 0.15116503] [0.96321732 0.21507934 0.18216831] [0.78492066 0.74813797 0.18216831] [0.25186203 0.03678268 0.18216831] [0.54841268 0.62988398 0.48449836] [0.08147131 0.45158732 0.48449836] [0.37011602 0.91852869 0.48449836] [0.62988398 0.54841268 0.51550164] [0.45158732 0.08147131 0.51550164] [0.91852869 0.37011602 0.51550164] [0.21507934 0.96321732 0.81783169] [0.74813797 0.78492066 0.81783169] [0.03678268 0.25186203 0.81783169] [0.59873501 0.01574436 0.1092991 ] [0.98425564 0.58299065 0.1092991 ] [0.41700935 0.40126499 0.1092991 ] [0.01574436 0.59873501 0.8907009 ] [0.58299065 0.98425564 0.8907009 ] [0.40126499 0.41700935 0.8907009 ] [0.26540167 0.34907769 0.44263244] [0.65092231 0.91632398 0.44263244] [0.08367602 0.73459833 0.44263244] [0.68241102 0.93206834 0.22403423] [0.24965732 0.31758898 0.22403423] [0.06793166 0.75034268 0.22403423] [0.93206834 0.68241102 0.77596577] [0.31758898 0.24965732 0.77596577] [0.75034268 0.06793166 0.77596577] [0.34907769 0.26540167 0.55736756] [0.91632398 0.65092231 0.55736756] [0.73459833 0.08367602 0.55736756] [0.40126499 0.98425564 0.8907009 ] [0.01574436 0.41700935 0.8907009 ] [0.58299065 0.59873501 0.8907009 ] [0.98425564 0.40126499 0.1092991 ] [0.41700935 0.01574436 0.1092991 ] [0.59873501 0.58299065 0.1092991 ] [0.06793166 0.31758898 0.22403423] [0.68241102 0.75034268 0.22403423] [0.24965732 0.93206834 0.22403423] [0.65092231 0.73459833 0.44263244] [0.08367602 0.34907769 0.44263244] [0.26540167 0.91632398 0.44263244] [0.73459833 0.65092231 0.55736756] [0.34907769 0.08367602 0.55736756] [0.91632398 0.26540167 0.55736756] [0.31758898 0.06793166 0.77596577] [0.75034268 0.68241102 0.77596577] [0.93206834 0.24965732 0.77596577] [0.73562246 0.77181632 0.13199556] [0.22818368 0.96380614 0.13199556] [0.03619386 0.26437754 0.13199556] [0.77181632 0.73562246 0.86800444] [0.96380614 0.22818368 0.86800444] [0.26437754 0.03619386 0.86800444] [0.40228912 0.10514966 0.46532889] [0.89485034 0.29713947 0.46532889] [0.70286053 0.59771088 0.46532889] [0.43848299 0.06895579 0.20133777] [0.6304728 0.56151701 0.20133777] [0.93104421 0.3695272 0.20133777] [0.06895579 0.43848299 0.79866223] [0.56151701 0.6304728 0.79866223] [0.3695272 0.93104421 0.79866223] [0.10514966 0.40228912 0.53467111] [0.29713947 0.89485034 0.53467111] [0.59771088 0.70286053 0.53467111] [0.26437754 0.22818368 0.86800444] [0.77181632 0.03619386 0.86800444] [0.96380614 0.73562246 0.86800444] [0.22818368 0.26437754 0.13199556] [0.03619386 0.77181632 0.13199556] [0.73562246 0.96380614 0.13199556] [0.93104421 0.56151701 0.20133777] [0.43848299 0.3695272 0.20133777] [0.6304728 0.06895579 0.20133777] [0.89485034 0.59771088 0.46532889] [0.70286053 0.10514966 0.46532889] [0.40228912 0.29713947 0.46532889] [0.59771088 0.89485034 0.53467111] [0.10514966 0.70286053 0.53467111] [0.29713947 0.40228912 0.53467111] [0.56151701 0.93104421 0.79866223] [0.3695272 0.43848299 0.79866223] [0.06895579 0.6304728 0.79866223] [0.52217923 0.85000783 0.14092706] [0.14999217 0.67217141 0.14092706] [0.32782859 0.47782077 0.14092706] [0.85000783 0.52217923 0.85907294] [0.67217141 0.14999217 0.85907294] [0.47782077 0.32782859 0.85907294] [0.1888459 0.18334116 0.4742604 ] [0.81665884 0.00550474 0.4742604 ] [0.99449526 0.8111541 0.4742604 ] [0.51667449 0.85551257 0.19240627] [0.33883807 0.48332551 0.19240627] [0.14448743 0.66116193 0.19240627] [0.85551257 0.51667449 0.80759373] [0.48332551 0.33883807 0.80759373] [0.66116193 0.14448743 0.80759373] [0.18334116 0.1888459 0.5257396 ] [0.00550474 0.81665884 0.5257396 ] [0.8111541 0.99449526 0.5257396 ] [0.47782077 0.14999217 0.85907294] [0.85000783 0.32782859 0.85907294] [0.67217141 0.52217923 0.85907294] [0.14999217 0.47782077 0.14092706] [0.32782859 0.85000783 0.14092706] [0.52217923 0.67217141 0.14092706] [0.14448743 0.48332551 0.19240627] [0.51667449 0.66116193 0.19240627] [0.33883807 0.85551257 0.19240627] [0.81665884 0.8111541 0.4742604 ] [0.99449526 0.18334116 0.4742604 ] [0.1888459 0.00550474 0.4742604 ] [0.8111541 0.81665884 0.5257396 ] [0.18334116 0.99449526 0.5257396 ] [0.00550474 0.1888459 0.5257396 ] [0.48332551 0.14448743 0.80759373] [0.66116193 0.51667449 0.80759373] [0.85551257 0.33883807 0.80759373]] cellpar = Cell([[8.088983769968106, 3.6567649127951814e-17, -2.3169830969183912e-36], [-4.044491884984053, 7.005265435592233, -9.807874043602318e-36], [-6.71204785434946e-36, -1.1459905411616494e-34, 28.691019789713703]]) forces = [[-5.42647494e-09 3.13297677e-09 1.24983235e-09] [ 4.73759782e-25 -6.26595354e-09 1.24983235e-09] [ 5.42647494e-09 3.13297677e-09 1.24983235e-09] [ 5.42647494e-09 -3.13297677e-09 -1.24983235e-09] [-5.42647494e-09 -3.13297677e-09 -1.24983235e-09] [-5.55691226e-26 6.26595354e-09 -1.24983235e-09] [-5.42647494e-09 3.13297677e-09 1.24983235e-09] [ 5.55691226e-26 -6.26595354e-09 1.24983235e-09] [ 5.42647494e-09 3.13297677e-09 1.24983235e-09] [ 5.42647494e-09 -3.13297677e-09 -1.24983235e-09] [-5.42647494e-09 -3.13297677e-09 -1.24983235e-09] [-1.30094039e-24 6.26595354e-09 -1.24983235e-09] [-5.42647494e-09 3.13297677e-09 1.24983235e-09] [ 1.31014110e-24 -6.26595354e-09 1.24983235e-09] [ 5.42647494e-09 3.13297677e-09 1.24983235e-09] [ 5.42647494e-09 -3.13297677e-09 -1.24983235e-09] [-5.42647494e-09 -3.13297677e-09 -1.24983235e-09] [-5.55691226e-26 6.26595354e-09 -1.24983235e-09] [-1.17668286e-09 6.79358168e-10 2.12114869e-09] [-9.89730180e-27 -1.35871634e-09 2.12114869e-09] [ 1.17668286e-09 6.79358168e-10 2.12114869e-09] [ 1.17668286e-09 -6.79358168e-10 -2.12114869e-09] [-1.17668286e-09 -6.79358168e-10 -2.12114869e-09] [ 8.74721353e-27 1.35871634e-09 -2.12114869e-09] [-1.17668286e-09 6.79358168e-10 2.12114869e-09] [-2.16692455e-25 -1.35871634e-09 2.12114869e-09] [ 1.17668286e-09 6.79358168e-10 2.12114869e-09] [ 1.17668286e-09 -6.79358168e-10 -2.12114869e-09] [-1.17668286e-09 -6.79358168e-10 -2.12114869e-09] [ 9.89730180e-27 1.35871634e-09 -2.12114869e-09] [-1.17668286e-09 6.79358168e-10 2.12114869e-09] [-9.89730180e-27 -1.35871634e-09 2.12114869e-09] [ 1.17668286e-09 6.79358168e-10 2.12114869e-09] [ 1.17668286e-09 -6.79358168e-10 -2.12114869e-09] [-1.17668286e-09 -6.79358168e-10 -2.12114869e-09] [ 9.89730180e-27 1.35871634e-09 -2.12114869e-09] [-1.94322182e-09 -2.57152770e-09 1.75719318e-09] [ 3.19861922e-09 -3.97115610e-10 1.75719318e-09] [-1.25539741e-09 2.96864331e-09 1.75719318e-09] [-1.25539741e-09 -2.96864331e-09 -1.75719318e-09] [-1.94322182e-09 2.57152770e-09 -1.75719318e-09] [ 3.19861922e-09 3.97115610e-10 -1.75719318e-09] [-1.94322182e-09 -2.57152770e-09 1.75719318e-09] [ 3.19861922e-09 -3.97115610e-10 1.75719318e-09] [-1.25539741e-09 2.96864331e-09 1.75719318e-09] [-1.25539741e-09 -2.96864331e-09 -1.75719318e-09] [-1.94322182e-09 2.57152770e-09 -1.75719318e-09] [ 3.19861922e-09 3.97115610e-10 -1.75719318e-09] [-1.94322182e-09 -2.57152770e-09 1.75719318e-09] [ 3.19861922e-09 -3.97115610e-10 1.75719318e-09] [-1.25539741e-09 2.96864331e-09 1.75719318e-09] [-1.25539741e-09 -2.96864331e-09 -1.75719318e-09] [-1.94322182e-09 2.57152770e-09 -1.75719318e-09] [ 3.19861922e-09 3.97115610e-10 -1.75719318e-09] [ 1.94322182e-09 2.57152770e-09 -1.75719318e-09] [-3.19861922e-09 3.97115610e-10 -1.75719318e-09] [ 1.25539741e-09 -2.96864331e-09 -1.75719318e-09] [ 1.25539741e-09 2.96864331e-09 1.75719318e-09] [ 1.94322182e-09 -2.57152770e-09 1.75719318e-09] [-3.19861922e-09 -3.97115610e-10 1.75719318e-09] [ 1.94322182e-09 2.57152770e-09 -1.75719318e-09] [-3.19861922e-09 3.97115610e-10 -1.75719318e-09] [ 1.25539741e-09 -2.96864331e-09 -1.75719318e-09] [ 1.25539741e-09 2.96864331e-09 1.75719318e-09] [ 1.94322182e-09 -2.57152770e-09 1.75719318e-09] [-3.19861922e-09 -3.97115610e-10 1.75719318e-09] [ 1.94322182e-09 2.57152770e-09 -1.75719318e-09] [-3.19861922e-09 3.97115610e-10 -1.75719318e-09] [ 1.25539741e-09 -2.96864331e-09 -1.75719318e-09] [ 1.25539741e-09 2.96864331e-09 1.75719318e-09] [ 1.94322182e-09 -2.57152770e-09 1.75719318e-09] [-3.19861922e-09 -3.97115610e-10 1.75719318e-09] [ 1.63831224e-09 1.07929225e-09 2.40699542e-09] [-1.75385063e-09 8.79173897e-10 2.40699542e-09] [ 1.15538384e-10 -1.95846615e-09 2.40699542e-09] [ 1.15538384e-10 1.95846615e-09 -2.40699542e-09] [ 1.63831224e-09 -1.07929225e-09 -2.40699542e-09] [-1.75385063e-09 -8.79173897e-10 -2.40699542e-09] [ 1.63831224e-09 1.07929225e-09 2.40699542e-09] [-1.75385063e-09 8.79173897e-10 2.40699542e-09] [ 1.15538384e-10 -1.95846615e-09 2.40699542e-09] [ 1.15538384e-10 1.95846615e-09 -2.40699542e-09] [ 1.63831224e-09 -1.07929225e-09 -2.40699542e-09] [-1.75385063e-09 -8.79173897e-10 -2.40699542e-09] [ 1.63831224e-09 1.07929225e-09 2.40699542e-09] [-1.75385063e-09 8.79173897e-10 2.40699542e-09] [ 1.15538384e-10 -1.95846615e-09 2.40699542e-09] [ 1.15538384e-10 1.95846615e-09 -2.40699542e-09] [ 1.63831224e-09 -1.07929225e-09 -2.40699542e-09] [-1.75385063e-09 -8.79173897e-10 -2.40699542e-09] [-1.63831224e-09 -1.07929225e-09 -2.40699542e-09] [ 1.75385063e-09 -8.79173897e-10 -2.40699542e-09] [-1.15538384e-10 1.95846615e-09 -2.40699542e-09] [-1.15538384e-10 -1.95846615e-09 2.40699542e-09] [-1.63831224e-09 1.07929225e-09 2.40699542e-09] [ 1.75385063e-09 8.79173897e-10 2.40699542e-09] [-1.63831224e-09 -1.07929225e-09 -2.40699542e-09] [ 1.75385063e-09 -8.79173897e-10 -2.40699542e-09] [-1.15538384e-10 1.95846615e-09 -2.40699542e-09] [-1.15538384e-10 -1.95846615e-09 2.40699542e-09] [-1.63831224e-09 1.07929225e-09 2.40699542e-09] [ 1.75385063e-09 8.79173897e-10 2.40699542e-09] [-1.63831224e-09 -1.07929225e-09 -2.40699542e-09] [ 1.75385063e-09 -8.79173897e-10 -2.40699542e-09] [-1.15538384e-10 1.95846615e-09 -2.40699542e-09] [-1.15538384e-10 -1.95846615e-09 2.40699542e-09] [-1.63831224e-09 1.07929225e-09 2.40699542e-09] [ 1.75385063e-09 8.79173897e-10 2.40699542e-09] [-1.07498426e-09 -2.53786134e-09 -2.30932113e-09] [ 2.73534452e-09 3.37966992e-10 -2.30932113e-09] [-1.66036026e-09 2.19989434e-09 -2.30932113e-09] [-1.66036026e-09 -2.19989434e-09 2.30932113e-09] [-1.07498426e-09 2.53786134e-09 2.30932113e-09] [ 2.73534452e-09 -3.37966992e-10 2.30932113e-09] [-1.07498426e-09 -2.53786134e-09 -2.30932113e-09] [ 2.73534452e-09 3.37966992e-10 -2.30932113e-09] [-1.66036026e-09 2.19989434e-09 -2.30932113e-09] [-1.66036026e-09 -2.19989434e-09 2.30932113e-09] [-1.07498426e-09 2.53786134e-09 2.30932113e-09] [ 2.73534452e-09 -3.37966992e-10 2.30932113e-09] [-1.07498426e-09 -2.53786134e-09 -2.30932113e-09] [ 2.73534452e-09 3.37966992e-10 -2.30932113e-09] [-1.66036026e-09 2.19989434e-09 -2.30932113e-09] [-1.66036026e-09 -2.19989434e-09 2.30932113e-09] [-1.07498426e-09 2.53786134e-09 2.30932113e-09] [ 2.73534452e-09 -3.37966992e-10 2.30932113e-09] [ 1.07498426e-09 2.53786134e-09 2.30932113e-09] [-2.73534452e-09 -3.37966992e-10 2.30932113e-09] [ 1.66036026e-09 -2.19989434e-09 2.30932113e-09] [ 1.66036026e-09 2.19989434e-09 -2.30932113e-09] [ 1.07498426e-09 -2.53786134e-09 -2.30932113e-09] [-2.73534452e-09 3.37966992e-10 -2.30932113e-09] [ 1.07498426e-09 2.53786134e-09 2.30932113e-09] [-2.73534452e-09 -3.37966992e-10 2.30932113e-09] [ 1.66036026e-09 -2.19989434e-09 2.30932113e-09] [ 1.66036026e-09 2.19989434e-09 -2.30932113e-09] [ 1.07498426e-09 -2.53786134e-09 -2.30932113e-09] [-2.73534452e-09 3.37966992e-10 -2.30932113e-09] [ 1.07498426e-09 2.53786134e-09 2.30932113e-09] [-2.73534452e-09 -3.37966992e-10 2.30932113e-09] [ 1.66036026e-09 -2.19989434e-09 2.30932113e-09] [ 1.66036026e-09 2.19989434e-09 -2.30932113e-09] [ 1.07498426e-09 -2.53786134e-09 -2.30932113e-09] [-2.73534452e-09 3.37966992e-10 -2.30932113e-09] [ 2.69854251e-09 -2.55607168e-09 -1.57199182e-09] [ 8.64351752e-10 3.61504221e-09 -1.57199182e-09] [-3.56289427e-09 -1.05897053e-09 -1.57199182e-09] [-3.56289427e-09 1.05897053e-09 1.57199182e-09] [ 2.69854251e-09 2.55607168e-09 1.57199182e-09] [ 8.64351752e-10 -3.61504221e-09 1.57199182e-09] [ 2.69854251e-09 -2.55607168e-09 -1.57199182e-09] [ 8.64351752e-10 3.61504221e-09 -1.57199182e-09] [-3.56289427e-09 -1.05897053e-09 -1.57199182e-09] [-3.56289427e-09 1.05897053e-09 1.57199182e-09] [ 2.69854251e-09 2.55607168e-09 1.57199182e-09] [ 8.64351752e-10 -3.61504221e-09 1.57199182e-09] [ 2.69854251e-09 -2.55607168e-09 -1.57199182e-09] [ 8.64351752e-10 3.61504221e-09 -1.57199182e-09] [-3.56289427e-09 -1.05897053e-09 -1.57199182e-09] [-3.56289427e-09 1.05897053e-09 1.57199182e-09] [ 2.69854251e-09 2.55607168e-09 1.57199182e-09] [ 8.64351752e-10 -3.61504221e-09 1.57199182e-09] [-2.69854251e-09 2.55607168e-09 1.57199182e-09] [-8.64351752e-10 -3.61504221e-09 1.57199182e-09] [ 3.56289427e-09 1.05897053e-09 1.57199182e-09] [ 3.56289427e-09 -1.05897053e-09 -1.57199182e-09] [-2.69854251e-09 -2.55607168e-09 -1.57199182e-09] [-8.64351752e-10 3.61504221e-09 -1.57199182e-09] [-2.69854251e-09 2.55607168e-09 1.57199182e-09] [-8.64351752e-10 -3.61504221e-09 1.57199182e-09] [ 3.56289427e-09 1.05897053e-09 1.57199182e-09] [ 3.56289427e-09 -1.05897053e-09 -1.57199182e-09] [-2.69854251e-09 -2.55607168e-09 -1.57199182e-09] [-8.64351752e-10 3.61504221e-09 -1.57199182e-09] [-2.69854251e-09 2.55607168e-09 1.57199182e-09] [-8.64351752e-10 -3.61504221e-09 1.57199182e-09] [ 3.56289427e-09 1.05897053e-09 1.57199182e-09] [ 3.56289427e-09 -1.05897053e-09 -1.57199182e-09] [-2.69854251e-09 -2.55607168e-09 -1.57199182e-09] [-8.64351752e-10 3.61504221e-09 -1.57199182e-09]] stress = [ 1.87391259e-11 1.87391259e-11 3.04943276e-11 -2.23283846e-31 -3.86738966e-31 2.09111332e-27] energy per atom = -28.251469081960064 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0