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 16:03:10 -2027.806117 111.6476 BFGS: 1 16:03:10 -2177.299409 30.0823 BFGS: 2 16:03:11 -2271.512305 26.6832 BFGS: 3 16:03:12 -2315.394808 25.7232 BFGS: 4 16:03:13 -2334.439579 22.0174 BFGS: 5 16:03:13 -2335.772621 24.0251 BFGS: 6 16:03:14 -2322.203962 31.8707 BFGS: 7 16:03:16 -2349.719222 25.7955 BFGS: 8 16:03:17 -2335.825949 27.4066 BFGS: 9 16:03:17 -2338.332446 26.2289 BFGS: 10 16:03:18 -2342.886056 18.7442 BFGS: 11 16:03:18 -2360.406139 10.6491 BFGS: 12 16:03:19 -2367.981967 9.5199 BFGS: 13 16:03:19 -2369.876999 12.4665 BFGS: 14 16:03:20 -2379.143282 11.0982 BFGS: 15 16:03:21 -2389.385115 9.3672 BFGS: 16 16:03:21 -2403.607924 10.0081 BFGS: 17 16:03:22 -2416.677226 10.8983 BFGS: 18 16:03:23 -2430.920500 10.9493 BFGS: 19 16:03:23 -2445.290333 12.7920 BFGS: 20 16:03:23 -2460.470105 16.2101 BFGS: 21 16:03:24 -2475.635803 18.7968 BFGS: 22 16:03:24 -2494.468611 21.0621 BFGS: 23 16:03:24 -2512.644052 25.1383 BFGS: 24 16:03:24 -2533.019741 29.0889 BFGS: 25 16:03:25 -2561.590534 22.0313 BFGS: 26 16:03:25 -2596.262722 20.7976 BFGS: 27 16:03:25 -2625.546317 23.5400 BFGS: 28 16:03:25 -2661.730611 25.9766 BFGS: 29 16:03:26 -2688.515550 26.8044 BFGS: 30 16:03:26 -2708.665057 27.8201 BFGS: 31 16:03:26 -2725.097663 28.3843 BFGS: 32 16:03:26 -2739.847542 28.9199 BFGS: 33 16:03:26 -2754.079411 29.4657 BFGS: 34 16:03:26 -2768.363247 30.0415 BFGS: 35 16:03:27 -2782.912721 30.6465 BFGS: 36 16:03:27 -2797.570368 31.2459 BFGS: 37 16:03:27 -2812.849945 31.7377 BFGS: 38 16:03:28 -2829.023241 32.1106 BFGS: 39 16:03:28 -2846.798813 32.3871 BFGS: 40 16:03:28 -2866.448169 32.3119 BFGS: 41 16:03:28 -2890.298225 32.7721 BFGS: 42 16:03:29 -2913.639965 31.5683 BFGS: 43 16:03:29 -2935.276906 29.0501 BFGS: 44 16:03:30 -2950.868382 25.4357 BFGS: 45 16:03:32 -2961.771303 22.8205 BFGS: 46 16:03:33 -2970.412172 21.7171 BFGS: 47 16:03:33 -2978.058777 22.1138 BFGS: 48 16:03:34 -2985.407326 22.7239 BFGS: 49 16:03:35 -2992.815140 23.4919 BFGS: 50 16:03:36 -3000.506021 24.4023 BFGS: 51 16:03:36 -3008.690994 25.4681 BFGS: 52 16:03:36 -3017.679659 26.7336 BFGS: 53 16:03:37 -3028.176282 28.3364 BFGS: 54 16:03:37 -3042.564995 30.7131 BFGS: 55 16:03:37 -3059.882200 33.5717 BFGS: 56 16:03:38 -3074.002654 35.2157 BFGS: 57 16:03:39 -3085.318849 36.3347 BFGS: 58 16:03:39 -3095.375101 37.1935 BFGS: 59 16:03:40 -3104.601945 37.9070 BFGS: 60 16:03:40 -3113.275098 38.5084 BFGS: 61 16:03:41 -3121.302761 39.0748 BFGS: 62 16:03:42 -3128.855286 39.5993 BFGS: 63 16:03:42 -3135.939728 40.1534 BFGS: 64 16:03:43 -3142.638718 40.6865 BFGS: 65 16:03:43 -3149.052231 41.2801 BFGS: 66 16:03:44 -3155.112471 41.8696 BFGS: 67 16:03:44 -3160.421933 42.4286 BFGS: 68 16:03:45 -3165.202459 42.9459 BFGS: 69 16:03:45 -3178.533039 44.3284 BFGS: 70 16:03:46 -3186.927902 45.2626 BFGS: 71 16:03:46 -3195.370170 46.2341 BFGS: 72 16:03:47 -3206.792083 47.5453 BFGS: 73 16:03:48 -3217.994888 48.8831 BFGS: 74 16:03:48 -3229.516125 50.2820 BFGS: 75 16:03:49 -3246.328065 52.3713 BFGS: 76 16:03:50 -3261.521692 54.3628 BFGS: 77 16:03:50 -3275.801717 56.2665 BFGS: 78 16:03:51 -3288.043465 57.9224 BFGS: 79 16:03:52 -3297.865087 59.2481 BFGS: 80 16:03:53 -3306.813889 60.4509 BFGS: 81 16:03:53 -3314.963885 61.5501 BFGS: 82 16:03:54 -3322.378898 62.5224 BFGS: 83 16:03:55 -3329.119713 63.3881 BFGS: 84 16:03:56 -3335.940432 64.2583 BFGS: 85 16:03:57 -3342.623647 65.0833 BFGS: 86 16:03:58 -3349.338513 65.8885 BFGS: 87 16:03:58 -3356.266456 66.7010 BFGS: 88 16:04:00 -3363.569602 67.5142 BFGS: 89 16:04:00 -3372.103938 68.4676 BFGS: 90 16:04:01 -3382.359818 69.4845 BFGS: 91 16:04:02 -3397.652911 71.1521 BFGS: 92 16:04:03 -3409.117327 72.0493 BFGS: 93 16:04:03 -3416.835853 73.3095 BFGS: 94 16:04:04 -3426.854871 72.5435 BFGS: 95 16:04:05 -3432.087643 74.2541 BFGS: 96 16:04:05 -3440.856505 73.0435 BFGS: 97 16:04:06 -3445.940381 73.5526 BFGS: 98 16:04:07 -3451.454752 73.3375 BFGS: 99 16:04:07 -3456.858368 73.3731 BFGS: 100 16:04:08 -3462.510269 73.1343 BFGS: 101 16:04:09 -3468.432681 72.9414 BFGS: 102 16:04:09 -3474.561372 72.6189 BFGS: 103 16:04:10 -3480.926891 72.3114 BFGS: 104 16:04:11 -3487.365703 72.4527 BFGS: 105 16:04:12 -3493.260815 72.4538 BFGS: 106 16:04:12 -3498.699496 72.6269 BFGS: 107 16:04:13 -3503.757624 72.6813 BFGS: 108 16:04:14 -3508.215230 72.8557 BFGS: 109 16:04:15 -3512.772393 72.9706 BFGS: 110 16:04:15 -3516.887327 73.1516 BFGS: 111 16:04:16 -3520.726282 73.3108 BFGS: 112 16:04:16 -3524.180828 73.4925 BFGS: 113 16:04:17 -3527.335801 73.6595 BFGS: 114 16:04:18 -3530.235846 73.8273 BFGS: 115 16:04:18 -3532.954087 73.9853 BFGS: 116 16:04:19 -3535.538860 74.1393 BFGS: 117 16:04:20 -3538.029878 74.2869 BFGS: 118 16:04:21 -3540.452857 74.4303 BFGS: 119 16:04:22 -3542.825081 74.5691 BFGS: 120 16:04:22 -3545.157065 74.7042 BFGS: 121 16:04:23 -3547.454929 74.8354 BFGS: 122 16:04:24 -3549.699265 74.9684 BFGS: 123 16:04:24 -3551.974586 75.0924 BFGS: 124 16:04:25 -3554.184187 75.2136 BFGS: 125 16:04:25 -3556.385139 75.3299 BFGS: 126 16:04:26 -3558.531431 75.4426 BFGS: 127 16:04:27 -3560.654493 75.5503 BFGS: 128 16:04:27 -3562.727706 75.6537 BFGS: 129 16:04:28 -3564.770206 75.7519 BFGS: 130 16:04:28 -3566.765254 75.8455 BFGS: 131 16:04:29 -3568.725967 75.9338 BFGS: 132 16:04:29 -3570.641074 76.0175 BFGS: 133 16:04:30 -3572.520530 76.0958 BFGS: 134 16:04:30 -3574.356223 76.1696 BFGS: 135 16:04:31 -3576.156642 76.2381 BFGS: 136 16:04:31 -3577.882434 76.3038 BFGS: 137 16:04:32 -3579.588988 76.3611 BFGS: 138 16:04:32 -3581.256578 76.4193 BFGS: 139 16:04:33 -3582.924993 76.4689 BFGS: 140 16:04:33 -3584.539836 76.5184 BFGS: 141 16:04:34 -3586.145126 76.5603 BFGS: 142 16:04:34 -3587.696812 76.6014 BFGS: 143 16:04:35 -3589.261150 76.6345 BFGS: 144 16:04:35 -3590.770452 76.6697 BFGS: 145 16:04:36 -3592.244407 76.6972 BFGS: 146 16:04:36 -3593.671809 76.7238 BFGS: 147 16:04:37 -3595.075388 76.7442 BFGS: 148 16:04:37 -3596.440307 76.7637 BFGS: 149 16:04:38 -3597.785196 76.7782 BFGS: 150 16:04:39 -3599.096395 76.7917 BFGS: 151 16:04:39 -3600.388429 76.8009 BFGS: 152 16:04:40 -3601.649974 76.8091 BFGS: 153 16:04:41 -3602.892626 76.8135 BFGS: 154 16:04:41 -3604.107266 76.8171 BFGS: 155 16:04:42 -3605.303418 76.8173 BFGS: 156 16:04:42 -3606.473730 76.8167 BFGS: 157 16:04:43 -3607.626201 76.8131 BFGS: 158 16:04:43 -3608.754841 76.8088 BFGS: 159 16:04:44 -3609.866484 76.8020 BFGS: 160 16:04:44 -3610.956221 76.7946 BFGS: 161 16:04:45 -3612.029970 76.7850 BFGS: 162 16:04:45 -3613.083729 76.7750 BFGS: 163 16:04:46 -3614.122670 76.7630 BFGS: 164 16:04:47 -3615.143606 76.7508 BFGS: 165 16:04:47 -3616.151083 76.7370 BFGS: 166 16:04:48 -3617.142688 76.7231 BFGS: 167 16:04:48 -3618.122417 76.7079 BFGS: 168 16:04:49 -3619.088611 76.6926 BFGS: 169 16:04:50 -3620.044765 76.6762 BFGS: 170 16:04:50 -3620.989950 76.6599 BFGS: 171 16:04:50 -3621.927177 76.6428 BFGS: 172 16:04:51 -3622.856203 76.6258 BFGS: 173 16:04:51 -3623.779556 76.6082 BFGS: 174 16:04:52 -3624.697610 76.5907 BFGS: 175 16:04:53 -3625.612499 76.5686 BFGS: 176 16:04:53 -3626.681409 76.5591 BFGS: 177 16:04:54 -3627.793741 76.5498 BFGS: 178 16:04:54 -3629.023256 76.5554 BFGS: 179 16:04:55 -3629.987717 76.5261 BFGS: 180 16:04:55 -3630.958627 76.4995 BFGS: 181 16:04:55 -3636.052455 75.5992 BFGS: 182 16:04:56 -3637.399034 75.5296 BFGS: 183 16:04:56 -3638.649330 75.4837 BFGS: 184 16:04:57 -3639.864280 75.4436 BFGS: 185 16:04:57 -3641.046321 75.4060 BFGS: 186 16:04:58 -3642.204354 75.3695 BFGS: 187 16:04:58 -3643.360682 75.3334 BFGS: 188 16:04:59 -3644.513456 75.2973 BFGS: 189 16:04:59 -3645.641906 75.2632 BFGS: 190 16:05:00 -3646.763493 75.2288 BFGS: 191 16:05:00 -3647.874179 75.1927 BFGS: 192 16:05:01 -3648.974225 75.1562 BFGS: 193 16:05:02 -3650.062706 75.1189 BFGS: 194 16:05:02 -3651.139489 75.0812 BFGS: 195 16:05:03 -3652.204119 75.0429 BFGS: 196 16:05:03 -3653.256518 75.0041 BFGS: 197 16:05:04 -3654.296558 74.9648 BFGS: 198 16:05:04 -3655.324348 74.9250 BFGS: 199 16:05:05 -3656.340064 74.8848 BFGS: 200 16:05:05 -3657.344077 74.8441 BFGS: 201 16:05:06 -3658.336900 74.8029 BFGS: 202 16:05:06 -3659.319249 74.7612 BFGS: 203 16:05:07 -3660.292050 74.7189 BFGS: 204 16:05:07 -3661.256487 74.6760 BFGS: 205 16:05:08 -3662.214050 74.6325 BFGS: 206 16:05:08 -3663.166595 74.5883 BFGS: 207 16:05:09 -3664.116431 74.5432 BFGS: 208 16:05:09 -3665.066420 74.4973 BFGS: 209 16:05:10 -3666.020113 74.4503 BFGS: 210 16:05:11 -3666.981909 74.4021 BFGS: 211 16:05:11 -3667.957267 74.3525 BFGS: 212 16:05:12 -3668.952943 74.3013 BFGS: 213 16:05:13 -3669.977284 74.2480 BFGS: 214 16:05:14 -3671.040542 74.1925 BFGS: 215 16:05:14 -3672.155183 74.1342 BFGS: 216 16:05:15 -3673.336089 74.0726 BFGS: 217 16:05:15 -3674.600457 74.0072 BFGS: 218 16:05:16 -3675.966986 73.9374 BFGS: 219 16:05:17 -3677.453718 73.8630 BFGS: 220 16:05:17 -3679.074620 73.7848 BFGS: 221 16:05:18 -3680.836068 73.7037 BFGS: 222 16:05:18 -3682.741192 73.6206 BFGS: 223 16:05:19 -3684.800787 73.5358 BFGS: 224 16:05:20 -3687.036412 73.4491 BFGS: 225 16:05:20 -3689.483353 73.3606 BFGS: 226 16:05:21 -3692.196141 73.2698 BFGS: 227 16:05:21 -3695.258256 73.1764 BFGS: 228 16:05:22 -3698.797951 73.0794 BFGS: 229 16:05:22 -3703.013093 72.9766 BFGS: 230 16:05:23 -3708.207440 72.8632 BFGS: 231 16:05:24 -3714.836045 72.7275 BFGS: 232 16:05:24 -3723.541400 72.5442 BFGS: 233 16:05:25 -3735.132372 72.2636 BFGS: 234 16:05:26 -3750.453468 71.8068 BFGS: 235 16:05:26 -3768.184660 71.1318 BFGS: 236 16:05:27 -3783.878070 70.3960 BFGS: 237 16:05:27 -3797.633869 69.6305 BFGS: 238 16:05:28 -3809.365311 68.8916 BFGS: 239 16:05:28 -3819.471288 68.2092 BFGS: 240 16:05:29 -3828.697896 68.7311 BFGS: 241 16:05:30 -3837.409548 69.3548 BFGS: 242 16:05:30 -3846.057532 69.9862 BFGS: 243 16:05:31 -3854.694602 70.6152 BFGS: 244 16:05:31 -3863.397837 71.2474 BFGS: 245 16:05:32 -3872.125371 71.8669 BFGS: 246 16:05:32 -3880.902876 72.4778 BFGS: 247 16:05:33 -3889.574247 73.0500 BFGS: 248 16:05:34 -3898.185722 73.6018 BFGS: 249 16:05:34 -3906.547393 74.0994 BFGS: 250 16:05:35 -3914.914975 74.6070 BFGS: 251 16:05:36 -3922.748651 75.0076 BFGS: 252 16:05:37 -3930.825570 75.4832 BFGS: 253 16:05:37 -3938.329039 75.8411 BFGS: 254 16:05:38 -3946.099735 76.2814 BFGS: 255 16:05:39 -3953.352665 76.6204 BFGS: 256 16:05:39 -3960.789268 77.0264 BFGS: 257 16:05:40 -3967.788789 77.3532 BFGS: 258 16:05:40 -3974.888170 77.7319 BFGS: 259 16:05:41 -3981.605328 78.0466 BFGS: 260 16:05:41 -3988.365848 78.4038 BFGS: 261 16:05:42 -3994.773839 78.7055 BFGS: 262 16:05:43 -4001.195099 79.0457 BFGS: 263 16:05:43 -4007.277149 79.3338 BFGS: 264 16:05:44 -4013.364918 79.6611 BFGS: 265 16:05:45 -4019.133942 79.9466 BFGS: 266 16:05:46 -4024.872967 80.2605 BFGS: 267 16:05:46 -4030.291228 80.5239 BFGS: 268 16:05:47 -4035.725817 80.8330 BFGS: 269 16:05:48 -4040.823729 81.0826 BFGS: 270 16:05:49 -4045.979351 81.3916 BFGS: 271 16:05:49 -4050.770278 81.6273 BFGS: 272 16:05:50 -4055.669273 81.9396 BFGS: 273 16:05:51 -4060.173581 82.1627 BFGS: 274 16:05:51 -4064.829295 82.4784 BFGS: 275 16:05:52 -4069.080328 82.7007 BFGS: 276 16:05:52 -4073.315084 82.9816 BFGS: 277 16:05:53 -4077.195563 83.2015 BFGS: 278 16:05:53 -4081.033731 83.4763 BFGS: 279 16:05:54 -4084.561242 83.6879 BFGS: 280 16:05:54 -4088.045303 83.9491 BFGS: 281 16:05:55 -4091.272309 84.1555 BFGS: 282 16:05:55 -4094.452131 84.4044 BFGS: 283 16:05:56 -4097.421543 84.6079 BFGS: 284 16:05:56 -4100.340236 84.8463 BFGS: 285 16:05:57 -4103.086690 85.0479 BFGS: 286 16:05:58 -4105.781549 85.2779 BFGS: 287 16:05:58 -4108.309123 85.4720 BFGS: 288 16:05:59 -4110.812940 85.7045 BFGS: 289 16:05:59 -4113.180245 85.8976 BFGS: 290 16:06:00 -4115.514230 86.1211 BFGS: 291 16:06:01 -4117.738397 86.3161 BFGS: 292 16:06:01 -4119.924131 86.5330 BFGS: 293 16:06:01 -4122.020395 86.7294 BFGS: 294 16:06:02 -4124.076814 86.9417 BFGS: 295 16:06:02 -4126.058867 87.1388 BFGS: 296 16:06:03 -4128.001938 87.3478 BFGS: 297 16:06:03 -4129.882020 87.5454 BFGS: 298 16:06:04 -4131.732481 87.7588 BFGS: 299 16:06:04 -4133.516591 87.9523 BFGS: 300 16:06:05 -4135.273734 88.1593 BFGS: 301 16:06:05 -4136.977192 88.3545 BFGS: 302 16:06:06 -4138.654760 88.5599 BFGS: 303 16:06:06 -4140.286224 88.7562 BFGS: 304 16:06:07 -4141.879810 88.9484 BFGS: 305 16:06:07 -4143.455181 89.1573 BFGS: 306 16:06:08 -4144.991128 89.3532 BFGS: 307 16:06:08 -4146.507423 89.5603 BFGS: 308 16:06:08 -4147.988361 89.7561 BFGS: 309 16:06:09 -4149.450874 89.9623 BFGS: 310 16:06:09 -4150.881721 90.1579 BFGS: 311 16:06:10 -4152.295600 90.3636 BFGS: 312 16:06:11 -4153.681044 90.5588 BFGS: 313 16:06:11 -4155.051020 90.7641 BFGS: 314 16:06:11 -4156.395438 90.9588 BFGS: 315 16:06:12 -4157.725825 91.1639 BFGS: 316 16:06:12 -4159.033295 91.3579 BFGS: 317 16:06:12 -4160.328347 91.5627 BFGS: 318 16:06:13 -4161.591605 91.7483 BFGS: 319 16:06:13 -4162.852628 91.9594 BFGS: 320 16:06:14 -4164.089723 92.1481 BFGS: 321 16:06:14 -4165.321624 92.3562 BFGS: 322 16:06:14 -4166.534145 92.5460 BFGS: 323 16:06:15 -4167.739126 92.7504 BFGS: 324 16:06:15 -4168.930222 92.9417 BFGS: 325 16:06:16 -4170.099292 93.1254 BFGS: 326 16:06:16 -4171.278057 93.3294 BFGS: 327 16:06:16 -4172.419422 93.5001 BFGS: 328 16:06:17 -4173.585699 93.7114 BFGS: 329 16:06:17 -4174.718748 93.8931 BFGS: 330 16:06:17 -4175.856102 94.0870 BFGS: 331 16:06:18 -4176.977534 94.2763 BFGS: 332 16:06:18 -4178.099577 94.4690 BFGS: 333 16:06:18 -4179.210604 94.6573 BFGS: 334 16:06:18 -4180.319753 94.8454 BFGS: 335 16:06:19 -4181.421730 95.0317 BFGS: 336 16:06:19 -4182.520803 95.2154 BFGS: 337 16:06:19 -4183.615318 95.3987 BFGS: 338 16:06:19 -4184.706726 95.5780 BFGS: 339 16:06:20 -4185.795495 95.7577 BFGS: 340 16:06:20 -4186.881362 95.9324 BFGS: 341 16:06:20 -4187.966317 96.1079 BFGS: 342 16:06:21 -4189.036401 96.2718 BFGS: 343 16:06:21 -4190.111245 96.4462 BFGS: 344 16:06:22 -4191.181021 96.6077 BFGS: 345 16:06:22 -4192.255680 96.7769 BFGS: 346 16:06:22 -4193.320603 96.9319 BFGS: 347 16:06:23 -4194.395253 97.0978 BFGS: 348 16:06:23 -4195.456276 97.2368 BFGS: 349 16:06:24 -4196.537860 97.4038 BFGS: 350 16:06:24 -4197.605401 97.5426 BFGS: 351 16:06:24 -4198.686975 97.6981 BFGS: 352 16:06:25 -4199.758976 97.8315 BFGS: 353 16:06:25 -4200.841362 97.9765 BFGS: 354 16:06:25 -4201.917501 98.1032 BFGS: 355 16:06:26 -4203.001512 98.2381 BFGS: 356 16:06:26 -4204.081534 98.3572 BFGS: 357 16:06:26 -4205.167643 98.4821 BFGS: 358 16:06:27 -4206.251215 98.5927 BFGS: 359 16:06:27 -4207.339539 98.7056 BFGS: 360 16:06:28 -4208.425090 98.8082 BFGS: 361 16:06:28 -4209.512565 98.9132 BFGS: 362 16:06:28 -4210.599958 99.0048 BFGS: 363 16:06:29 -4211.689028 99.0991 BFGS: 364 16:06:29 -4212.777788 99.1804 BFGS: 365 16:06:29 -4213.867490 99.2639 BFGS: 366 16:06:29 -4214.956493 99.3350 BFGS: 367 16:06:30 -4216.045603 99.4074 BFGS: 368 16:06:30 -4217.133544 99.4780 BFGS: 369 16:06:30 -4218.207073 99.5198 BFGS: 370 16:06:30 -4219.297520 99.5804 BFGS: 371 16:06:31 -4220.372628 99.6226 BFGS: 372 16:06:31 -4221.457024 99.6696 BFGS: 373 16:06:31 -4222.529417 99.7037 BFGS: 374 16:06:32 -4223.606319 99.7385 BFGS: 375 16:06:32 -4224.673385 99.7635 BFGS: 376 16:06:33 -4225.741297 99.7867 BFGS: 377 16:06:33 -4226.800579 99.8023 BFGS: 378 16:06:33 -4227.857960 99.8146 BFGS: 379 16:06:33 -4228.907271 99.8208 BFGS: 380 16:06:34 -4229.952610 99.8227 BFGS: 381 16:06:34 -4230.990055 99.8196 BFGS: 382 16:06:35 -4232.021940 99.8119 BFGS: 383 16:06:35 -4233.045902 99.7999 BFGS: 384 16:06:35 -4234.063075 99.7830 BFGS: 385 16:06:36 -4235.072215 99.7628 BFGS: 386 16:06:36 -4236.073606 99.7374 BFGS: 387 16:06:36 -4237.066853 99.7094 BFGS: 388 16:06:37 -4238.051608 99.6763 BFGS: 389 16:06:37 -4239.028153 99.6412 BFGS: 390 16:06:37 -4239.995640 99.6008 BFGS: 391 16:06:38 -4240.954932 99.5593 BFGS: 392 16:06:38 -4241.904744 99.5124 BFGS: 393 16:06:39 -4242.846476 99.4651 BFGS: 394 16:06:39 -4243.778427 99.4123 BFGS: 395 16:06:40 -4244.702520 99.3599 BFGS: 396 16:06:40 -4245.616630 99.3017 BFGS: 397 16:06:40 -4246.523214 99.2447 BFGS: 398 16:06:41 -4247.419695 99.1816 BFGS: 399 16:06:41 -4248.309088 99.1206 BFGS: 400 16:06:42 -4249.188325 99.0532 BFGS: 401 16:06:42 -4250.061003 98.9886 BFGS: 402 16:06:43 -4250.923541 98.9172 BFGS: 403 16:06:43 -4251.780104 98.8495 BFGS: 404 16:06:44 -4252.626696 98.7745 BFGS: 405 16:06:44 -4253.462493 98.7072 BFGS: 406 16:06:45 -4254.290189 98.6318 BFGS: 407 16:06:45 -4255.110921 98.5564 BFGS: 408 16:06:45 -4255.925605 98.4790 BFGS: 409 16:06:46 -4256.733987 98.4012 BFGS: 410 16:06:46 -4257.536533 98.3215 BFGS: 411 16:06:47 -4258.333236 98.2416 BFGS: 412 16:06:47 -4259.124307 98.1595 BFGS: 413 16:06:47 -4259.910018 98.0775 BFGS: 414 16:06:48 -4260.690353 97.9931 BFGS: 415 16:06:48 -4261.465869 97.9089 BFGS: 416 16:06:48 -4262.236338 97.8222 BFGS: 417 16:06:49 -4263.002605 97.7360 BFGS: 418 16:06:49 -4263.764254 97.6471 BFGS: 419 16:06:49 -4264.522395 97.5587 BFGS: 420 16:06:50 -4265.276500 97.4676 BFGS: 421 16:06:50 -4266.027884 97.3771 BFGS: 422 16:06:50 -4266.776098 97.2840 BFGS: 423 16:06:51 -4267.522572 97.1911 BFGS: 424 16:06:51 -4268.267645 97.0968 BFGS: 425 16:06:52 -4269.011475 97.0019 BFGS: 426 16:06:52 -4269.750879 96.9014 BFGS: 427 16:06:52 -4270.489890 96.8022 BFGS: 428 16:06:53 -4271.222891 96.6940 BFGS: 429 16:06:53 -4271.959556 96.5916 BFGS: 430 16:06:53 -4272.686031 96.4704 BFGS: 431 16:06:54 -4273.436404 96.3843 BFGS: 432 16:06:54 -4274.196187 96.3129 BFGS: 433 16:06:54 -4274.927432 96.1903 BFGS: 434 16:06:55 -4275.668292 96.0675 BFGS: 435 16:06:55 -4276.409695 95.9390 BFGS: 436 16:06:56 -4277.161738 95.8065 BFGS: 437 16:06:56 -4277.914625 95.6690 BFGS: 438 16:06:56 -4278.683717 95.5271 BFGS: 439 16:06:57 -4279.448746 95.3793 BFGS: 440 16:06:57 -4280.260328 95.2257 BFGS: 441 16:06:57 -4281.069614 95.0719 BFGS: 442 16:06:58 -4281.878587 94.9135 BFGS: 443 16:06:58 -4282.692763 94.7482 BFGS: 444 16:06:58 -4283.516132 94.5764 BFGS: 445 16:06:59 -4284.351404 94.3978 BFGS: 446 16:06:59 -4285.200177 94.2124 BFGS: 447 16:06:59 -4286.063528 94.0202 BFGS: 448 16:07:00 -4286.942180 93.8210 BFGS: 449 16:07:00 -4287.836697 93.6146 BFGS: 450 16:07:00 -4288.747551 93.4006 BFGS: 451 16:07:01 -4289.675210 93.1788 BFGS: 452 16:07:01 -4290.620181 92.9488 BFGS: 453 16:07:01 -4291.583075 92.7103 BFGS: 454 16:07:02 -4292.564643 92.4631 BFGS: 455 16:07:02 -4293.565826 92.2068 BFGS: 456 16:07:03 -4294.587795 91.9412 BFGS: 457 16:07:03 -4295.631991 91.6660 BFGS: 458 16:07:04 -4296.700162 91.3810 BFGS: 459 16:07:04 -4297.794400 91.0861 BFGS: 460 16:07:05 -4298.917184 90.7811 BFGS: 461 16:07:05 -4300.071410 90.4659 BFGS: 462 16:07:06 -4301.260439 90.1404 BFGS: 463 16:07:06 -4302.488131 89.8047 BFGS: 464 16:07:06 -4303.758894 89.4587 BFGS: 465 16:07:07 -4305.077727 89.1024 BFGS: 466 16:07:07 -4306.450270 88.7359 BFGS: 467 16:07:08 -4307.882874 88.3592 BFGS: 468 16:07:08 -4309.386845 87.9770 BFGS: 469 16:07:08 -4310.964206 87.5792 BFGS: 470 16:07:09 -4312.624121 87.1731 BFGS: 471 16:07:09 -4314.377451 86.7564 BFGS: 472 16:07:09 -4316.233968 86.3299 BFGS: 473 16:07:10 -4318.205888 85.8930 BFGS: 474 16:07:10 -4320.305811 85.4456 BFGS: 475 16:07:11 -4322.548352 84.9869 BFGS: 476 16:07:11 -4324.949625 84.5162 BFGS: 477 16:07:12 -4327.528410 84.0322 BFGS: 478 16:07:12 -4330.306839 83.5327 BFGS: 479 16:07:12 -4333.312476 83.0148 BFGS: 480 16:07:13 -4336.581452 82.4734 BFGS: 481 16:07:13 -4340.164568 81.9000 BFGS: 482 16:07:14 -4344.138324 81.2793 BFGS: 483 16:07:14 -4348.624210 80.5802 BFGS: 484 16:07:14 -4353.800159 79.7301 BFGS: 485 16:07:15 -4359.604801 78.5614 BFGS: 486 16:07:15 -4364.183939 77.2209 BFGS: 487 16:07:16 -4370.857520 76.2299 BFGS: 488 16:07:16 -4377.804685 75.3091 BFGS: 489 16:07:16 -4384.893306 74.3695 BFGS: 490 16:07:17 -4391.989559 73.4298 BFGS: 491 16:07:17 -4399.034527 72.4827 BFGS: 492 16:07:17 -4405.932601 71.5394 BFGS: 493 16:07:18 -4412.614764 70.6072 BFGS: 494 16:07:18 -4418.999290 69.6927 BFGS: 495 16:07:19 -4425.006915 68.8012 BFGS: 496 16:07:19 -4430.679768 67.9027 BFGS: 497 16:07:20 -4436.272083 66.9609 BFGS: 498 16:07:20 -4442.007715 65.9533 BFGS: 499 16:07:20 -4448.047263 64.8529 BFGS: 500 16:07:21 -4454.474730 63.6286 BFGS: 501 16:07:21 -4461.259896 62.2514 BFGS: 502 16:07:22 -4468.208608 60.7093 BFGS: 503 16:07:22 -4474.995156 59.0323 BFGS: 504 16:07:23 -4481.280046 57.2676 BFGS: 505 16:07:23 -4486.885091 55.5022 BFGS: 506 16:07:23 -4491.770814 53.7906 BFGS: 507 16:07:24 -4495.919836 52.1998 BFGS: 508 16:07:24 -4499.398639 50.7831 BFGS: 509 16:07:24 -4502.394227 49.4933 BFGS: 510 16:07:25 -4505.074662 48.4516 BFGS: 511 16:07:25 -4507.510426 47.8491 BFGS: 512 16:07:26 -4509.798506 47.2893 BFGS: 513 16:07:26 -4511.948890 46.7345 BFGS: 514 16:07:27 -4514.043428 46.2270 BFGS: 515 16:07:27 -4516.038031 45.7019 BFGS: 516 16:07:28 -4518.046967 45.2449 BFGS: 517 16:07:28 -4519.942998 44.7295 BFGS: 518 16:07:29 -4521.920190 44.3168 BFGS: 519 16:07:29 -4523.774319 43.8237 BFGS: 520 16:07:29 -4525.696706 43.4068 BFGS: 521 16:07:30 -4527.558290 42.9574 BFGS: 522 16:07:30 -4529.442892 42.5375 BFGS: 523 16:07:31 -4531.306702 42.1137 BFGS: 524 16:07:31 -4533.177211 41.7022 BFGS: 525 16:07:32 -4535.041272 41.2998 BFGS: 526 16:07:32 -4536.906093 40.8963 BFGS: 527 16:07:33 -4538.767596 40.5012 BFGS: 528 16:07:33 -4540.629012 40.1093 BFGS: 529 16:07:33 -4542.488314 39.7234 BFGS: 530 16:07:34 -4544.346877 39.3417 BFGS: 531 16:07:34 -4546.203506 38.9649 BFGS: 532 16:07:35 -4548.058751 38.5925 BFGS: 533 16:07:35 -4549.911795 38.2246 BFGS: 534 16:07:35 -4551.762800 37.8611 BFGS: 535 16:07:36 -4553.611639 37.5138 BFGS: 536 16:07:36 -4555.460288 37.1599 BFGS: 537 16:07:37 -4557.302732 36.8081 BFGS: 538 16:07:37 -4559.143939 36.4619 BFGS: 539 16:07:37 -4560.977512 36.1192 BFGS: 540 16:07:38 -4562.810394 35.7820 BFGS: 541 16:07:38 -4564.635700 35.4480 BFGS: 542 16:07:38 -4566.459326 35.1197 BFGS: 543 16:07:38 -4568.275046 34.7946 BFGS: 544 16:07:39 -4570.088437 34.4750 BFGS: 545 16:07:39 -4571.894598 34.1632 BFGS: 546 16:07:40 -4573.696717 33.8515 BFGS: 547 16:07:40 -4575.490569 33.5452 BFGS: 548 16:07:41 -4577.279816 33.2427 BFGS: 549 16:07:41 -4579.060384 32.9444 BFGS: 550 16:07:41 -4580.836064 32.6506 BFGS: 551 16:07:42 -4582.602380 32.3607 BFGS: 552 16:07:42 -4584.363719 32.0756 BFGS: 553 16:07:42 -4586.114839 31.7939 BFGS: 554 16:07:43 -4587.859847 31.5168 BFGS: 555 16:07:43 -4589.594497 31.2443 BFGS: 556 16:07:43 -4591.323620 30.9760 BFGS: 557 16:07:44 -4593.041326 30.7111 BFGS: 558 16:07:44 -4594.754139 30.4512 BFGS: 559 16:07:45 -4596.453861 30.1943 BFGS: 560 16:07:45 -4598.150030 29.9428 BFGS: 561 16:07:45 -4599.830634 29.6935 BFGS: 562 16:07:46 -4601.510100 29.4505 BFGS: 563 16:07:46 -4603.170330 29.2086 BFGS: 564 16:07:46 -4604.833241 28.9740 BFGS: 565 16:07:47 -4606.472292 28.7503 BFGS: 566 16:07:47 -4608.118397 28.5227 BFGS: 567 16:07:47 -4609.736134 28.2942 BFGS: 568 16:07:48 -4611.363940 28.0752 BFGS: 569 16:07:48 -4612.962164 27.8543 BFGS: 570 16:07:49 -4614.569012 27.6422 BFGS: 571 16:07:49 -4616.149119 27.4304 BFGS: 572 16:07:50 -4617.732712 27.2244 BFGS: 573 16:07:50 -4619.294860 27.0195 BFGS: 574 16:07:50 -4620.855702 26.8204 BFGS: 575 16:07:50 -4622.398854 26.6228 BFGS: 576 16:07:51 -4623.937779 26.4308 BFGS: 577 16:07:51 -4625.461293 26.2401 BFGS: 578 16:07:52 -4626.978555 26.0545 BFGS: 579 16:07:53 -4628.482042 25.8714 BFGS: 580 16:07:53 -4629.977770 25.6917 BFGS: 581 16:07:54 -4631.461124 25.5144 BFGS: 582 16:07:55 -4632.936067 25.4335 BFGS: 583 16:07:56 -4634.399325 25.5261 BFGS: 584 16:07:57 -4635.853795 25.6143 BFGS: 585 16:07:58 -4637.297065 25.7041 BFGS: 586 16:07:59 -4638.731366 25.7903 BFGS: 587 16:08:00 -4640.154845 25.8775 BFGS: 588 16:08:01 -4641.569305 25.9614 BFGS: 589 16:08:02 -4642.973262 26.0460 BFGS: 590 16:08:02 -4644.368243 26.1275 BFGS: 591 16:08:02 -4645.753007 26.2095 BFGS: 592 16:08:03 -4647.128904 26.2885 BFGS: 593 16:08:03 -4648.494854 26.3679 BFGS: 594 16:08:04 -4649.852095 26.4445 BFGS: 595 16:08:04 -4651.199646 26.5213 BFGS: 596 16:08:04 -4652.538688 26.5954 BFGS: 597 16:08:05 -4653.868288 26.6698 BFGS: 598 16:08:05 -4655.189610 26.7414 BFGS: 599 16:08:05 -4656.502231 26.8134 BFGS: 600 16:08:05 -4657.807006 26.8840 BFGS: 601 16:08:05 -4659.102919 26.9516 BFGS: 602 16:08:06 -4660.389205 27.0217 BFGS: 603 16:08:06 -4661.668522 27.0868 BFGS: 604 16:08:06 -4662.938783 27.1544 BFGS: 605 16:08:07 -4664.202204 27.2172 BFGS: 606 16:08:08 -4665.456679 27.2830 BFGS: 607 16:08:10 -4666.704712 27.3434 BFGS: 608 16:08:11 -4667.943866 27.4077 BFGS: 609 16:08:12 -4669.177045 27.4659 BFGS: 610 16:08:13 -4670.401327 27.5291 BFGS: 611 16:08:14 -4671.620189 27.5850 BFGS: 612 16:08:15 -4672.830020 27.6476 BFGS: 613 16:08:16 -4674.035102 27.7011 BFGS: 614 16:08:17 -4675.230868 27.7637 BFGS: 615 16:08:17 -4676.422717 27.8146 BFGS: 616 16:08:17 -4677.604762 27.8779 BFGS: 617 16:08:17 -4678.783930 27.9259 BFGS: 618 16:08:18 -4679.952556 27.9906 BFGS: 619 16:08:18 -4681.119596 28.0354 BFGS: 620 16:08:18 -4682.275148 28.1020 BFGS: 621 16:08:18 -4683.430124 28.1445 BFGS: 622 16:08:18 -4684.572423 28.2162 BFGS: 623 16:08:18 -4685.716376 28.2541 BFGS: 624 16:08:19 -4686.846294 28.3283 BFGS: 625 16:08:19 -4687.979128 28.3635 BFGS: 626 16:08:19 -4689.097511 28.4389 BFGS: 627 16:08:19 -4690.219130 28.4738 BFGS: 628 16:08:19 -4691.326918 28.5484 BFGS: 629 16:08:19 -4692.437429 28.5804 BFGS: 630 16:08:20 -4693.534270 28.6552 BFGS: 631 16:08:20 -4694.633605 28.6931 BFGS: 632 16:08:20 -4695.721815 28.7637 BFGS: 633 16:08:20 -4696.810677 28.8072 BFGS: 634 16:08:20 -4697.890270 28.8749 BFGS: 635 16:08:20 -4698.969214 28.9229 BFGS: 636 16:08:20 -4700.040648 28.9887 BFGS: 637 16:08:21 -4701.109874 29.0404 BFGS: 638 16:08:21 -4702.172534 29.1064 BFGS: 639 16:08:21 -4703.233272 29.1609 BFGS: 640 16:08:21 -4704.288261 29.2261 BFGS: 641 16:08:21 -4705.340961 29.2833 BFGS: 642 16:08:21 -4706.388670 29.3486 BFGS: 643 16:08:22 -4707.433954 29.4081 BFGS: 644 16:08:22 -4708.475006 29.4739 BFGS: 645 16:08:22 -4709.513361 29.5350 BFGS: 646 16:08:22 -4710.547881 29.6024 BFGS: 647 16:08:22 -4711.578983 29.6682 BFGS: 648 16:08:22 -4712.607354 29.7355 BFGS: 649 16:08:23 -4713.633307 29.8025 BFGS: 650 16:08:23 -4714.656646 29.8711 BFGS: 651 16:08:23 -4715.677905 29.9396 BFGS: 652 16:08:23 -4716.696907 30.0096 BFGS: 653 16:08:23 -4717.714147 30.0796 BFGS: 654 16:08:23 -4718.729512 30.1511 BFGS: 655 16:08:23 -4719.743456 30.2227 BFGS: 656 16:08:24 -4720.755921 30.2957 BFGS: 657 16:08:24 -4721.767326 30.3688 BFGS: 658 16:08:24 -4722.777659 30.4433 BFGS: 659 16:08:24 -4723.787597 30.5152 BFGS: 660 16:08:24 -4724.795721 30.5946 BFGS: 661 16:08:24 -4725.804246 30.6704 BFGS: 662 16:08:25 -4726.812342 30.7496 BFGS: 663 16:08:25 -4727.820793 30.8271 BFGS: 664 16:08:25 -4728.829305 30.9072 BFGS: 665 16:08:25 -4729.838565 30.9861 BFGS: 666 16:08:25 -4730.848358 31.0673 BFGS: 667 16:08:25 -4731.859318 31.1475 BFGS: 668 16:08:25 -4732.871283 31.2298 BFGS: 669 16:08:26 -4733.885254 31.3112 BFGS: 670 16:08:26 -4734.899391 31.3949 BFGS: 671 16:08:26 -4735.915774 31.4782 BFGS: 672 16:08:26 -4736.934256 31.5625 BFGS: 673 16:08:26 -4737.955213 31.6467 BFGS: 674 16:08:26 -4738.978733 31.7318 BFGS: 675 16:08:27 -4740.005174 31.8168 BFGS: 676 16:08:27 -4741.034637 31.9027 BFGS: 677 16:08:27 -4742.067477 31.9885 BFGS: 678 16:08:27 -4743.103802 32.0750 BFGS: 679 16:08:27 -4744.143964 32.1614 BFGS: 680 16:08:27 -4745.188076 32.2485 BFGS: 681 16:08:28 -4746.236490 32.3354 BFGS: 682 16:08:28 -4747.289319 32.4229 BFGS: 683 16:08:28 -4748.346915 32.5102 BFGS: 684 16:08:28 -4749.409390 32.5980 BFGS: 685 16:08:28 -4750.477097 32.6855 BFGS: 686 16:08:29 -4751.550297 32.7735 BFGS: 687 16:08:29 -4752.628930 32.8623 BFGS: 688 16:08:29 -4753.713433 32.9505 BFGS: 689 16:08:29 -4754.804017 33.0386 BFGS: 690 16:08:29 -4755.900742 33.1268 BFGS: 691 16:08:30 -4757.004124 33.2143 BFGS: 692 16:08:30 -4758.114110 33.3023 BFGS: 693 16:08:30 -4759.231253 33.3892 BFGS: 694 16:08:30 -4760.355476 33.4767 BFGS: 695 16:08:30 -4761.487344 33.5629 BFGS: 696 16:08:30 -4762.626766 33.6498 BFGS: 697 16:08:30 -4763.774321 33.7351 BFGS: 698 16:08:31 -4764.929902 33.8212 BFGS: 699 16:08:31 -4766.094624 33.9056 BFGS: 700 16:08:31 -4767.266850 33.9930 BFGS: 701 16:08:31 -4768.447058 34.0776 BFGS: 702 16:08:31 -4769.636806 34.1616 BFGS: 703 16:08:31 -4770.835033 34.2479 BFGS: 704 16:08:32 -4772.042910 34.3284 BFGS: 705 16:08:32 -4773.260940 34.4117 BFGS: 706 16:08:32 -4774.489182 34.4910 BFGS: 707 16:08:32 -4775.727988 34.5718 BFGS: 708 16:08:32 -4776.977571 34.6497 BFGS: 709 16:08:32 -4778.238218 34.7281 BFGS: 710 16:08:32 -4779.510399 34.8040 BFGS: 711 16:08:33 -4780.792267 34.8806 BFGS: 712 16:08:33 -4782.086507 34.9541 BFGS: 713 16:08:33 -4783.393164 35.0274 BFGS: 714 16:08:33 -4784.712442 35.0986 BFGS: 715 16:08:33 -4786.044743 35.1689 BFGS: 716 16:08:33 -4787.390247 35.2373 BFGS: 717 16:08:34 -4788.749396 35.3044 BFGS: 718 16:08:34 -4790.122404 35.3696 BFGS: 719 16:08:34 -4791.509737 35.4332 BFGS: 720 16:08:34 -4792.911644 35.4949 BFGS: 721 16:08:34 -4794.328982 35.5546 BFGS: 722 16:08:34 -4795.760617 35.6120 BFGS: 723 16:08:35 -4797.207021 35.6730 BFGS: 724 16:08:35 -4798.669455 35.7263 BFGS: 725 16:08:35 -4800.149133 35.7799 BFGS: 726 16:08:35 -4801.645509 35.8284 BFGS: 727 16:08:35 -4803.160003 35.8759 BFGS: 728 16:08:35 -4804.691335 35.9197 BFGS: 729 16:08:36 -4806.241395 35.9625 BFGS: 730 16:08:36 -4807.810600 36.0004 BFGS: 731 16:08:36 -4809.397861 36.1847 BFGS: 732 16:08:36 -4811.005831 36.5545 BFGS: 733 16:08:36 -4812.634615 36.9235 BFGS: 734 16:08:36 -4814.284983 37.2971 BFGS: 735 16:08:37 -4815.957521 37.6708 BFGS: 736 16:08:37 -4817.653041 38.0485 BFGS: 737 16:08:37 -4819.372122 38.4271 BFGS: 738 16:08:37 -4821.115791 38.8095 BFGS: 739 16:08:37 -4822.883393 39.1928 BFGS: 740 16:08:37 -4824.677793 39.5804 BFGS: 741 16:08:37 -4826.499284 39.9692 BFGS: 742 16:08:38 -4828.346476 40.3610 BFGS: 743 16:08:38 -4830.222887 40.7562 BFGS: 744 16:08:38 -4832.129647 41.1540 BFGS: 745 16:08:38 -4834.067116 41.5551 BFGS: 746 16:08:38 -4836.037017 41.9591 BFGS: 747 16:08:38 -4838.039892 42.3663 BFGS: 748 16:08:38 -4840.077574 42.7769 BFGS: 749 16:08:39 -4842.150803 43.1908 BFGS: 750 16:08:39 -4844.262079 43.6015 BFGS: 751 16:08:39 -4846.405470 44.0230 BFGS: 752 16:08:39 -4848.590614 44.4470 BFGS: 753 16:08:39 -4850.818069 44.8761 BFGS: 754 16:08:39 -4853.089070 45.3084 BFGS: 755 16:08:40 -4855.406236 45.7458 BFGS: 756 16:08:40 -4857.770770 46.1869 BFGS: 757 16:08:40 -4860.185671 46.6335 BFGS: 758 16:08:40 -4862.652487 47.0842 BFGS: 759 16:08:40 -4865.174526 47.5406 BFGS: 760 16:08:40 -4867.753821 48.0018 BFGS: 761 16:08:40 -4870.394057 48.4691 BFGS: 762 16:08:40 -4873.097887 48.9416 BFGS: 763 16:08:41 -4875.869503 49.4208 BFGS: 764 16:08:41 -4878.712358 49.9059 BFGS: 765 16:08:41 -4881.631362 50.3982 BFGS: 766 16:08:41 -4884.631203 50.8935 BFGS: 767 16:08:41 -4887.714538 51.4038 BFGS: 768 16:08:41 -4890.890207 51.9175 BFGS: 769 16:08:42 -4894.166816 52.4419 BFGS: 770 16:08:42 -4897.548074 52.9751 BFGS: 771 16:08:42 -4901.038631 53.5194 BFGS: 772 16:08:42 -4904.660423 54.0698 BFGS: 773 16:08:42 -4908.426673 54.6304 BFGS: 774 16:08:42 -4912.352729 55.1998 BFGS: 775 16:08:42 -4916.463821 55.7803 BFGS: 776 16:08:43 -4920.787897 56.3708 BFGS: 777 16:08:43 -4925.368345 56.9728 BFGS: 778 16:08:43 -4930.265024 57.5851 BFGS: 779 16:08:43 -4935.565883 58.2030 BFGS: 780 16:08:43 -4941.457004 58.8303 BFGS: 781 16:08:43 -4948.038085 59.4152 BFGS: 782 16:08:43 -4954.139291 59.7448 BFGS: 783 16:08:44 -4959.767936 59.5201 BFGS: 784 16:08:44 -4963.363639 58.6324 BFGS: 785 16:08:44 -4965.288318 57.8374 BFGS: 786 16:08:44 -4966.861148 57.0830 BFGS: 787 16:08:44 -4968.305980 56.3570 BFGS: 788 16:08:44 -4969.691550 55.6545 BFGS: 789 16:08:44 -4971.047245 54.9688 BFGS: 790 16:08:45 -4972.386835 54.2971 BFGS: 791 16:08:45 -4973.717412 53.6363 BFGS: 792 16:08:45 -4975.042743 52.9843 BFGS: 793 16:08:45 -4976.364804 52.3388 BFGS: 794 16:08:45 -4977.684638 51.6979 BFGS: 795 16:08:45 -4979.002752 51.0598 BFGS: 796 16:08:45 -4980.319409 50.4228 BFGS: 797 16:08:46 -4981.634749 49.7854 BFGS: 798 16:08:46 -4982.948903 49.1459 BFGS: 799 16:08:46 -4984.262038 48.5029 BFGS: 800 16:08:46 -4985.574397 47.8552 BFGS: 801 16:08:46 -4986.887109 47.2012 BFGS: 802 16:08:46 -4988.196343 46.5415 BFGS: 803 16:08:47 -4989.508427 45.8732 BFGS: 804 16:08:47 -4990.822277 45.1896 BFGS: 805 16:08:47 -4992.137129 44.4981 BFGS: 806 16:08:47 -4993.455932 43.7928 BFGS: 807 16:08:47 -4994.778809 43.0733 BFGS: 808 16:08:47 -4996.107729 42.3383 BFGS: 809 16:08:47 -4997.444473 41.5914 BFGS: 810 16:08:48 -4998.789244 40.8178 BFGS: 811 16:08:48 -5000.147301 40.0256 BFGS: 812 16:08:48 -5001.519539 39.2066 BFGS: 813 16:08:48 -5002.910632 38.3615 BFGS: 814 16:08:48 -5004.324069 37.4840 BFGS: 815 16:08:48 -5005.765807 36.5710 BFGS: 816 16:08:48 -5007.239251 35.6244 BFGS: 817 16:08:48 -5008.756411 34.6186 BFGS: 818 16:08:49 -5010.328274 33.5551 BFGS: 819 16:08:49 -5011.969575 32.4139 BFGS: 820 16:08:49 -5013.704019 31.1742 BFGS: 821 16:08:49 -5015.568637 29.7953 BFGS: 822 16:08:49 -5017.624578 28.2090 BFGS: 823 16:08:49 -5020.022626 26.2209 BFGS: 824 16:08:50 -5023.191369 23.0412 BFGS: 825 16:08:50 -5025.345257 21.1485 BFGS: 826 16:08:50 -5026.526247 20.8880 BFGS: 827 16:08:50 -5027.518949 20.9349 BFGS: 828 16:08:50 -5028.451605 21.0919 BFGS: 829 16:08:50 -5029.351601 21.2968 BFGS: 830 16:08:51 -5030.227963 21.5240 BFGS: 831 16:08:51 -5031.084406 21.7557 BFGS: 832 16:08:51 -5031.922583 21.9913 BFGS: 833 16:08:51 -5032.743150 22.2197 BFGS: 834 16:08:51 -5033.546334 22.4397 BFGS: 835 16:08:51 -5034.331644 22.6471 BFGS: 836 16:08:51 -5035.099948 22.8450 BFGS: 837 16:08:52 -5035.850771 23.0303 BFGS: 838 16:08:52 -5036.583872 23.2029 BFGS: 839 16:08:52 -5037.299117 23.3624 BFGS: 840 16:08:52 -5037.996349 23.5088 BFGS: 841 16:08:52 -5038.675465 23.6416 BFGS: 842 16:08:52 -5039.336379 23.7609 BFGS: 843 16:08:52 -5039.979494 23.8662 BFGS: 844 16:08:53 -5040.604367 23.9598 BFGS: 845 16:08:53 -5041.211119 24.0367 BFGS: 846 16:08:53 -5041.799586 24.0994 BFGS: 847 16:08:53 -5042.370246 24.1460 BFGS: 848 16:08:53 -5042.923202 24.1770 BFGS: 849 16:08:53 -5043.458850 24.1913 BFGS: 850 16:08:53 -5043.977520 24.1884 BFGS: 851 16:08:53 -5044.479692 24.1673 BFGS: 852 16:08:54 -5044.965878 24.1274 BFGS: 853 16:08:54 -5045.436699 24.0675 BFGS: 854 16:08:54 -5045.893259 23.9827 BFGS: 855 16:08:54 -5046.335235 23.8815 BFGS: 856 16:08:54 -5046.764458 23.7530 BFGS: 857 16:08:54 -5047.182171 23.6006 BFGS: 858 16:08:54 -5047.588344 23.4201 BFGS: 859 16:08:55 -5047.985369 23.2084 BFGS: 860 16:08:55 -5048.374894 22.9624 BFGS: 861 16:08:55 -5048.758373 22.6780 BFGS: 862 16:08:55 -5049.138433 22.3481 BFGS: 863 16:08:55 -5049.518237 22.5874 BFGS: 864 16:08:55 -5049.901141 23.0429 BFGS: 865 16:08:55 -5050.294283 23.5211 BFGS: 866 16:08:56 -5050.708506 24.0312 BFGS: 867 16:08:56 -5051.163732 24.5912 BFGS: 868 16:08:56 -5051.722725 25.2343 BFGS: 869 16:08:56 -5052.246104 25.4781 BFGS: 870 16:08:56 -5052.726184 25.1677 BFGS: 871 16:08:56 -5053.032619 24.7497 BFGS: 872 16:08:56 -5053.299880 24.3097 BFGS: 873 16:08:56 -5053.540884 23.8580 BFGS: 874 16:08:57 -5053.759470 23.4149 BFGS: 875 16:08:57 -5053.952430 22.9545 BFGS: 876 16:08:57 -5054.118773 22.4988 BFGS: 877 16:08:57 -5054.256108 22.0414 BFGS: 878 16:08:57 -5054.365439 21.5770 BFGS: 879 16:08:57 -5054.452703 21.1399 BFGS: 880 16:08:58 -5054.507870 20.9794 BFGS: 881 16:08:58 -5054.581846 20.9526 BFGS: 882 16:08:58 -5054.638486 20.9305 BFGS: 883 16:08:58 -5054.895378 21.0693 BFGS: 884 16:08:58 -5055.155800 21.1997 BFGS: 885 16:08:58 -5055.446374 21.2897 BFGS: 886 16:08:58 -5055.751104 21.3353 BFGS: 887 16:08:58 -5056.070343 21.3413 BFGS: 888 16:08:59 -5056.404799 21.3203 BFGS: 889 16:08:59 -5056.751593 21.2699 BFGS: 890 16:08:59 -5057.111080 21.1946 BFGS: 891 16:08:59 -5057.478759 21.1117 BFGS: 892 16:08:59 -5057.854648 21.0081 BFGS: 893 16:08:59 -5058.237083 20.8905 BFGS: 894 16:09:00 -5058.625087 20.7611 BFGS: 895 16:09:00 -5059.018394 20.6256 BFGS: 896 16:09:00 -5059.414038 20.4785 BFGS: 897 16:09:00 -5059.812597 20.3230 BFGS: 898 16:09:00 -5060.213207 20.1604 BFGS: 899 16:09:00 -5060.615292 19.9918 BFGS: 900 16:09:00 -5061.018315 19.8179 BFGS: 901 16:09:00 -5061.421799 19.6395 BFGS: 902 16:09:01 -5061.825313 19.4569 BFGS: 903 16:09:01 -5062.228528 19.2708 BFGS: 904 16:09:01 -5062.632008 19.0870 BFGS: 905 16:09:01 -5063.033033 18.8961 BFGS: 906 16:09:01 -5063.432906 18.7017 BFGS: 907 16:09:01 -5063.831155 18.5049 BFGS: 908 16:09:01 -5064.227547 18.3059 BFGS: 909 16:09:01 -5064.621826 18.1051 BFGS: 910 16:09:02 -5065.013844 17.9026 BFGS: 911 16:09:02 -5065.402892 17.7004 BFGS: 912 16:09:02 -5065.789504 17.4954 BFGS: 913 16:09:02 -5066.171792 17.2929 BFGS: 914 16:09:02 -5066.551594 17.0872 BFGS: 915 16:09:02 -5066.928251 16.8801 BFGS: 916 16:09:03 -5067.301540 16.6719 BFGS: 917 16:09:03 -5067.671242 16.4626 BFGS: 918 16:09:03 -5068.037172 16.2526 BFGS: 919 16:09:03 -5068.399159 16.0419 BFGS: 920 16:09:03 -5068.757046 15.8305 BFGS: 921 16:09:03 -5069.110797 15.6187 BFGS: 922 16:09:03 -5069.460038 15.4124 BFGS: 923 16:09:04 -5069.804474 15.2005 BFGS: 924 16:09:04 -5070.144413 14.9881 BFGS: 925 16:09:04 -5070.479642 14.7750 BFGS: 926 16:09:04 -5070.810041 14.5617 BFGS: 927 16:09:04 -5071.135494 14.3482 BFGS: 928 16:09:04 -5071.455886 14.1346 BFGS: 929 16:09:04 -5071.771115 13.9208 BFGS: 930 16:09:05 -5072.081078 13.7071 BFGS: 931 16:09:05 -5072.385683 13.4934 BFGS: 932 16:09:05 -5072.684839 13.2797 BFGS: 933 16:09:05 -5072.978249 13.0659 BFGS: 934 16:09:05 -5073.265900 12.8523 BFGS: 935 16:09:05 -5073.547966 12.6393 BFGS: 936 16:09:05 -5073.824318 12.4263 BFGS: 937 16:09:05 -5074.094875 12.2137 BFGS: 938 16:09:06 -5074.359561 12.0012 BFGS: 939 16:09:06 -5074.618302 11.7891 BFGS: 940 16:09:06 -5074.871033 11.5773 BFGS: 941 16:09:06 -5075.117691 11.3658 BFGS: 942 16:09:06 -5075.358219 11.1548 BFGS: 943 16:09:06 -5075.592559 10.9442 BFGS: 944 16:09:06 -5075.820662 10.7341 BFGS: 945 16:09:06 -5076.042478 10.5244 BFGS: 946 16:09:07 -5076.257960 10.3154 BFGS: 947 16:09:07 -5076.467065 10.1068 BFGS: 948 16:09:07 -5076.669832 9.8989 BFGS: 949 16:09:07 -5076.866465 9.6943 BFGS: 950 16:09:07 -5077.056370 9.4898 BFGS: 951 16:09:07 -5077.239821 9.2844 BFGS: 952 16:09:07 -5077.416664 9.0800 BFGS: 953 16:09:08 -5077.586925 8.8761 BFGS: 954 16:09:08 -5077.750559 8.6730 BFGS: 955 16:09:08 -5077.907555 8.4707 BFGS: 956 16:09:08 -5078.057886 8.2694 BFGS: 957 16:09:08 -5078.201538 8.0690 BFGS: 958 16:09:08 -5078.338492 7.8696 BFGS: 959 16:09:08 -5078.468952 7.6714 BFGS: 960 16:09:09 -5078.592465 7.4775 BFGS: 961 16:09:09 -5078.709385 7.2833 BFGS: 962 16:09:09 -5078.819580 7.0897 BFGS: 963 16:09:09 -5078.923068 6.8969 BFGS: 964 16:09:09 -5079.019831 6.7056 BFGS: 965 16:09:09 -5079.109878 6.5157 BFGS: 966 16:09:09 -5079.193212 6.4775 BFGS: 967 16:09:10 -5079.269847 6.4661 BFGS: 968 16:09:10 -5079.339802 6.4557 BFGS: 969 16:09:10 -5079.403102 6.4461 BFGS: 970 16:09:10 -5079.459780 6.4374 BFGS: 971 16:09:10 -5079.509883 6.4294 BFGS: 972 16:09:10 -5079.553469 6.4221 BFGS: 973 16:09:10 -5079.590616 6.4154 BFGS: 974 16:09:10 -5079.621431 6.4094 BFGS: 975 16:09:11 -5079.646063 6.4038 BFGS: 976 16:09:11 -5079.664736 6.3985 BFGS: 977 16:09:11 -5079.677806 6.3934 BFGS: 978 16:09:11 -5079.685935 6.3883 BFGS: 979 16:09:11 -5079.689852 6.3850 BFGS: 980 16:09:11 -5079.692101 6.3861 BFGS: 981 16:09:11 -5079.694079 6.3893 BFGS: 982 16:09:11 -5079.696819 6.3970 BFGS: 983 16:09:12 -5079.699073 6.4018 BFGS: 984 16:09:12 -5079.700350 6.4026 BFGS: 985 16:09:12 -5079.701003 6.3964 BFGS: 986 16:09:12 -5079.701571 6.3887 BFGS: 987 16:09:12 -5079.702219 6.3744 BFGS: 988 16:09:13 -5079.702946 6.3620 BFGS: 989 16:09:13 -5079.703403 6.3542 BFGS: 990 16:09:13 -5079.703608 6.3618 BFGS: 991 16:09:13 -5079.703720 6.3680 BFGS: 992 16:09:13 -5079.703809 6.3836 BFGS: 993 16:09:13 -5079.703896 6.3975 BFGS: 994 16:09:13 -5079.703985 6.4168 BFGS: 995 16:09:13 -5079.704042 6.4233 BFGS: 996 16:09:14 -5079.704076 6.4241 BFGS: 997 16:09:14 -5079.704100 6.4197 BFGS: 998 16:09:14 -5079.704119 6.4150 BFGS: 999 16:09:14 -5079.704133 6.4114 BFGS: 1000 16:09:14 -5079.704141 6.4106 BFGS: 1001 16:09:14 -5079.704146 6.4113 BFGS: 1002 16:09:14 -5079.704150 6.4129 BFGS: 1003 16:09:15 -5079.704152 6.4144 BFGS: 1004 16:09:15 -5079.704154 6.4153 BFGS: 1005 16:09:15 -5079.704155 6.4156 BFGS: 1006 16:09:15 -5079.704155 6.4155 BFGS: 1007 16:09:15 -5079.704155 6.4153 BFGS: 1008 16:09:15 -5079.704155 6.4150 BFGS: 1009 16:09:15 -5079.704155 6.4149 BFGS: 1010 16:09:16 -5079.704155 6.4147 BFGS: 1011 16:09:16 -5079.704155 6.4147 BFGS: 1012 16:09:16 -5079.704155 6.4146 BFGS: 1013 16:09:16 -5079.704155 6.4146 BFGS: 1014 16:09:16 -5079.704155 6.4146 BFGS: 1015 16:09:16 -5079.704155 6.4146 BFGS: 1016 16:09:16 -5079.704155 6.4146 BFGS: 1017 16:09:16 -5079.704156 6.4146 BFGS: 1018 16:09:17 -5079.704156 6.4145 BFGS: 1019 16:09:17 -5079.704157 6.4144 BFGS: 1020 16:09:17 -5079.704159 6.4141 BFGS: 1021 16:09:17 -5079.704165 6.4137 BFGS: 1022 16:09:17 -5079.704179 6.4130 BFGS: 1023 16:09:17 -5079.704218 6.4117 BFGS: 1024 16:09:17 -5079.704320 6.4096 BFGS: 1025 16:09:18 -5079.704587 6.4059 BFGS: 1026 16:09:18 -5079.705285 6.3996 BFGS: 1027 16:09:18 -5079.707111 6.3887 BFGS: 1028 16:09:18 -5079.711889 6.3694 BFGS: 1029 16:09:18 -5079.724379 6.3342 BFGS: 1030 16:09:18 -5079.756928 6.2679 BFGS: 1031 16:09:18 -5079.841106 6.1383 BFGS: 1032 16:09:19 -5080.053909 5.8733 BFGS: 1033 16:09:19 -5080.561833 5.3663 BFGS: 1034 16:09:19 -5080.986109 5.0893 BFGS: 1035 16:09:19 -5081.387196 4.9638 BFGS: 1036 16:09:19 -5081.748503 4.7894 BFGS: 1037 16:09:19 -5082.083810 4.5917 BFGS: 1038 16:09:19 -5082.399086 4.3795 BFGS: 1039 16:09:20 -5082.696916 4.1579 BFGS: 1040 16:09:20 -5082.978578 3.9297 BFGS: 1041 16:09:20 -5083.244662 3.6968 BFGS: 1042 16:09:20 -5083.495385 3.4603 BFGS: 1043 16:09:20 -5083.730748 3.2209 BFGS: 1044 16:09:20 -5083.950615 2.9791 BFGS: 1045 16:09:21 -5084.154761 2.7352 BFGS: 1046 16:09:21 -5084.342913 2.4894 BFGS: 1047 16:09:21 -5084.513575 2.2483 BFGS: 1048 16:09:21 -5084.668921 1.9996 BFGS: 1049 16:09:21 -5084.807441 1.7488 BFGS: 1050 16:09:21 -5084.928564 1.4960 BFGS: 1051 16:09:21 -5085.031809 1.2416 BFGS: 1052 16:09:22 -5085.116722 0.9854 BFGS: 1053 16:09:22 -5085.183026 0.7325 BFGS: 1054 16:09:22 -5085.228674 0.4813 BFGS: 1055 16:09:23 -5085.256573 0.2209 BFGS: 1056 16:09:23 -5085.264426 0.0102 BFGS: 1057 16:09:23 -5085.264433 0.0051 BFGS: 1058 16:09:23 -5085.264434 0.0021 BFGS: 1059 16:09:23 -5085.264435 0.0009 BFGS: 1060 16:09:23 -5085.264435 0.0003 BFGS: 1061 16:09:23 -5085.264435 0.0001 BFGS: 1062 16:09:24 -5085.264435 0.0000 BFGS: 1063 16:09:24 -5085.264435 0.0000 BFGS: 1064 16:09:24 -5085.264435 0.0000 BFGS: 1065 16:09:24 -5085.264435 0.0000 BFGS: 1066 16:09:24 -5085.264435 0.0000 BFGS: 1067 16:09:24 -5085.264435 0.0000 BFGS: 1068 16:09:25 -5085.264435 0.0000 BFGS: 1069 16:09:25 -5085.264435 0.0000 BFGS: 1070 16:09:25 -5085.264435 0.0000 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