element(s): ['C'] AFLOW prototype label: A_cF240_202_h2i Parameter names: ['a', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.9028', '0.54695135', '0.26622863', '0.59565647', '0.79644753', '0.57883118', '0.67452263', '0.34523288', '0.048719901'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0.04695135 0.76622863] [0.59565647 0.79644753 0.57883118] [0.67452263 0.34523288 0.0487199 ]] spacegroup = 202 cell = [[14.9028, 0, 0], [0, 14.9028, 0], [0, 0, 14.9028]] ========================================= Step Time Energy fmax BFGS: 0 10:42:49 -2510.345248 37.736699 BFGS: 1 10:42:50 -2485.380289 47.463367 BFGS: 2 10:42:50 -2651.208949 32.194348 BFGS: 3 10:42:53 -2770.076345 18.999675 BFGS: 4 10:42:57 -2757.399008 24.372280 BFGS: 5 10:43:11 -2740.719149 30.894060 BFGS: 6 10:43:23 -2790.674234 11.429708 BFGS: 7 10:43:33 -2794.603331 10.061327 BFGS: 8 10:43:45 -2814.953108 5.484077 BFGS: 9 10:43:55 -2817.264399 1.246010 BFGS: 10 10:44:06 -2818.130081 0.846155 BFGS: 11 10:44:13 -2820.827076 3.907163 BFGS: 12 10:44:21 -2824.216848 7.033605 BFGS: 13 10:44:29 -2830.928464 7.955856 BFGS: 14 10:44:41 -2837.006044 8.718292 BFGS: 15 10:44:49 -2842.792260 6.829441 BFGS: 16 10:44:56 -2844.143017 6.728954 BFGS: 17 10:45:01 -2847.090468 6.605911 BFGS: 18 10:45:08 -2850.815479 6.572006 BFGS: 19 10:45:14 -2854.268048 6.652365 BFGS: 20 10:45:17 -2857.671149 6.638434 BFGS: 21 10:45:22 -2861.079829 6.601588 BFGS: 22 10:45:30 -2864.478804 6.595092 BFGS: 23 10:45:35 -2867.494872 6.683313 BFGS: 24 10:45:40 -2871.387935 6.505132 BFGS: 25 10:45:46 -2875.299440 6.384992 BFGS: 26 10:45:50 -2879.484979 6.255660 BFGS: 27 10:45:57 -2883.538492 6.378177 BFGS: 28 10:46:00 -2887.017796 6.632423 BFGS: 29 10:46:05 -2890.954269 6.689090 BFGS: 30 10:46:14 -2894.623454 6.818288 BFGS: 31 10:46:24 -2898.371024 6.911300 BFGS: 32 10:46:28 -2902.071500 7.003803 BFGS: 33 10:46:32 -2905.721818 7.084225 BFGS: 34 10:46:36 -2909.254438 7.167369 BFGS: 35 10:46:41 -2912.672238 7.236930 BFGS: 36 10:46:48 -2915.902467 7.304082 BFGS: 37 10:46:57 -2918.914830 7.361197 BFGS: 38 10:47:05 -2921.669213 7.411585 BFGS: 39 10:47:12 -2924.175911 7.746867 BFGS: 40 10:47:15 -2926.475084 8.093636 BFGS: 41 10:47:18 -2928.616980 8.413929 BFGS: 42 10:47:24 -2930.564417 8.694602 BFGS: 43 10:47:31 -2932.418482 8.938361 BFGS: 44 10:47:37 -2934.152935 9.140812 BFGS: 45 10:47:43 -2935.817003 9.316440 BFGS: 46 10:47:47 -2937.411034 9.464425 BFGS: 47 10:47:51 -2938.940299 9.596165 BFGS: 48 10:47:55 -2940.447673 9.713788 BFGS: 49 10:47:59 -2941.926987 9.817118 BFGS: 50 10:48:06 -2943.390586 9.912935 BFGS: 51 10:48:14 -2944.834962 10.001387 BFGS: 52 10:48:18 -2946.264363 10.085706 BFGS: 53 10:48:22 -2947.676714 10.166284 BFGS: 54 10:48:26 -2949.073232 10.244573 BFGS: 55 10:48:30 -2950.454973 10.320763 BFGS: 56 10:48:32 -2951.572208 10.393313 BFGS: 57 10:48:36 -2952.910005 10.428753 BFGS: 58 10:48:40 -2954.134143 10.485515 BFGS: 59 10:48:43 -2956.191316 10.543313 BFGS: 60 10:48:48 -2958.278719 10.624836 BFGS: 61 10:48:55 -2967.272770 10.890271 BFGS: 62 10:49:02 -2971.505676 11.026961 BFGS: 63 10:49:06 -2981.249738 11.305850 BFGS: 64 10:49:11 -2991.331516 11.558644 BFGS: 65 10:49:18 -3001.718089 11.792720 BFGS: 66 10:49:24 -3012.395208 12.015384 BFGS: 67 10:49:30 -3023.392254 12.229605 BFGS: 68 10:49:38 -3034.739779 12.450423 BFGS: 69 10:49:42 -3046.460147 12.691893 BFGS: 70 10:49:46 -3058.545614 12.969744 BFGS: 71 10:49:48 -3070.856808 13.297071 BFGS: 72 10:49:51 -3083.312408 13.681302 BFGS: 73 10:49:54 -3095.972217 14.135284 BFGS: 74 10:49:59 -3108.753990 14.658629 BFGS: 75 10:50:05 -3121.615966 15.250036 BFGS: 76 10:50:10 -3128.024748 15.576599 BFGS: 77 10:50:15 -3131.702856 15.775128 BFGS: 78 10:50:20 -3142.839327 16.392231 BFGS: 79 10:50:29 -3145.140500 16.518514 BFGS: 80 10:50:36 -3147.660100 16.647484 BFGS: 81 10:50:49 -3149.768915 16.753400 BFGS: 82 10:50:58 -3151.366803 16.835750 BFGS: 83 10:51:07 -3152.597149 16.893549 BFGS: 84 10:51:21 -3153.731243 16.941491 BFGS: 85 10:51:30 -3154.669064 16.978817 BFGS: 86 10:51:41 -3155.631820 17.016750 BFGS: 87 10:51:49 -3156.486050 17.041255 BFGS: 88 10:51:56 -3157.439852 17.071563 BFGS: 89 10:52:03 -3158.405627 17.102940 BFGS: 90 10:52:15 -3159.375931 17.134877 BFGS: 91 10:52:26 -3160.360891 17.167851 BFGS: 92 10:52:37 -3161.366136 17.202060 BFGS: 93 10:52:44 -3162.398127 17.237774 BFGS: 94 10:52:49 -3163.463190 17.275260 BFGS: 95 10:52:55 -3164.472972 17.309656 BFGS: 96 10:52:59 -3165.659000 17.354360 BFGS: 97 10:53:03 -3166.849013 17.398253 BFGS: 98 10:53:10 -3168.133413 17.447075 BFGS: 99 10:53:15 -3169.479464 17.498745 BFGS: 100 10:53:21 -3170.910319 17.554699 BFGS: 101 10:53:29 -3172.424819 17.614842 BFGS: 102 10:53:35 -3174.033593 17.679803 BFGS: 103 10:53:43 -3175.743604 17.749971 BFGS: 104 10:53:48 -3177.565454 17.825941 BFGS: 105 10:53:50 -3179.511024 17.908370 BFGS: 106 10:53:56 -3181.595563 17.998098 BFGS: 107 10:53:58 -3183.838386 18.102514 BFGS: 108 10:54:01 -3186.266458 18.694476 BFGS: 109 10:54:05 -3188.156233 19.174580 BFGS: 110 10:54:13 -3190.164689 19.695076 BFGS: 111 10:54:19 -3192.261105 20.250278 BFGS: 112 10:54:27 -3194.435431 20.838487 BFGS: 113 10:54:30 -3196.688526 21.461243 BFGS: 114 10:54:33 -3199.026440 22.121692 BFGS: 115 10:54:34 -3201.458975 22.824337 BFGS: 116 10:54:37 -3203.999928 23.575277 BFGS: 117 10:54:43 -3206.672557 24.381168 BFGS: 118 10:54:50 -3209.800309 25.397101 BFGS: 119 10:54:58 -3212.912746 26.399040 BFGS: 120 10:55:02 -3216.229196 27.505941 BFGS: 121 10:55:07 -3219.682086 28.703833 BFGS: 122 10:55:16 -3223.771550 30.162769 BFGS: 123 10:55:18 -3229.265628 32.226046 BFGS: 124 10:55:21 -3240.918436 37.063813 BFGS: 125 10:55:28 -3249.271841 40.993156 BFGS: 126 10:55:34 -3253.984787 43.276700 BFGS: 127 10:55:39 -3262.627331 44.270014 BFGS: 128 10:55:48 -3268.881439 45.661083 BFGS: 129 10:55:54 -3280.026066 48.114009 BFGS: 130 10:55:57 -3290.174642 49.578470 BFGS: 131 10:56:00 -3307.463559 50.646317 BFGS: 132 10:56:06 -3333.088075 51.025013 BFGS: 133 10:56:13 -3374.455984 49.828236 BFGS: 134 10:56:21 -3446.155726 46.376876 BFGS: 135 10:56:31 -3559.583209 40.261127 BFGS: 136 10:56:39 -3705.725898 32.881701 BFGS: 137 10:56:42 -3867.364355 26.272006 BFGS: 138 10:56:49 -4028.833145 26.310450 BFGS: 139 10:56:54 -4111.352019 26.541518 BFGS: 140 10:56:57 -4195.526490 26.752812 BFGS: 141 10:56:59 -4347.446694 26.486973 BFGS: 142 10:57:01 -4486.957811 25.308007 BFGS: 143 10:57:11 -4618.228471 23.942706 BFGS: 144 10:57:16 -4653.091549 23.072255 BFGS: 145 10:57:24 -4700.588324 23.254586 BFGS: 146 10:57:38 -4723.053382 22.915829 BFGS: 147 10:57:49 -4742.182055 22.730239 BFGS: 148 10:57:55 -4759.577736 22.582033 BFGS: 149 10:58:04 -4776.204069 22.462377 BFGS: 150 10:58:09 -4792.470361 22.359241 BFGS: 151 10:58:14 -4809.508580 22.220479 BFGS: 152 10:58:18 -4837.658539 21.954751 BFGS: 153 10:58:21 -4880.749635 21.684368 BFGS: 154 10:58:26 -4939.488049 21.442100 BFGS: 155 10:58:30 -5018.398182 20.786152 BFGS: 156 10:58:33 -5109.702417 19.850627 BFGS: 157 10:58:40 -5175.130829 16.405571 BFGS: 158 10:58:49 -5216.024270 13.676700 BFGS: 159 10:58:53 -5244.319628 11.206522 BFGS: 160 10:58:58 -5265.677542 8.880469 BFGS: 161 10:59:01 -5281.749611 7.010979 BFGS: 162 10:59:06 -5292.279314 5.516707 BFGS: 163 10:59:14 -5296.495976 5.582090 BFGS: 164 10:59:20 -5297.810648 4.953234 BFGS: 165 10:59:26 -5301.983780 1.440560 BFGS: 166 10:59:27 -5302.046830 0.988175 BFGS: 167 10:59:35 -5302.074756 1.300865 BFGS: 168 10:59:40 -5302.121496 1.170204 BFGS: 169 10:59:46 -5302.709400 1.515591 BFGS: 170 10:59:50 -5303.331828 2.572104 BFGS: 171 10:59:54 -5303.914001 3.801005 BFGS: 172 11:00:00 -5299.676689 9.749577 BFGS: 173 11:00:05 -5305.482840 3.354601 BFGS: 174 11:00:12 -5307.431225 2.968918 BFGS: 175 11:00:14 -5309.343704 3.694010 BFGS: 176 11:00:17 -5311.091742 4.894758 BFGS: 177 11:00:22 -5316.912320 4.120315 BFGS: 178 11:00:27 -5322.216849 3.806132 BFGS: 179 11:00:33 -5327.388329 4.606974 BFGS: 180 11:00:39 -5334.799961 7.562295 BFGS: 181 11:00:42 -5344.901593 8.463722 BFGS: 182 11:00:45 -5356.296844 8.633473 BFGS: 183 11:00:52 -5369.558538 8.782755 BFGS: 184 11:00:55 -5384.515739 9.006641 BFGS: 185 11:00:59 -5400.882878 9.130926 BFGS: 186 11:01:02 -5418.049777 9.158492 BFGS: 187 11:01:10 -5434.766395 8.919543 BFGS: 188 11:01:17 -5449.420791 8.154074 BFGS: 189 11:01:23 -5461.068304 6.755384 BFGS: 190 11:01:26 -5469.095286 4.771385 BFGS: 191 11:01:28 -5473.430384 4.482073 BFGS: 192 11:01:31 -5474.489828 5.704235 BFGS: 193 11:01:32 -5474.865221 5.917428 BFGS: 194 11:01:34 -5479.949755 8.949627 BFGS: 195 11:01:35 -5486.005878 12.314838 BFGS: 196 11:01:38 -5488.255889 28.468895 BFGS: 197 11:01:43 -5500.424033 21.809566 BFGS: 198 11:01:48 -5514.076596 18.902977 BFGS: 199 11:01:52 -5529.052548 17.892866 BFGS: 200 11:01:57 -5544.959467 16.781497 BFGS: 201 11:02:03 -5561.284530 15.961029 BFGS: 202 11:02:05 -5577.886151 15.185759 BFGS: 203 11:02:09 -5594.635541 14.501219 BFGS: 204 11:02:11 -5611.432979 13.828853 BFGS: 205 11:02:14 -5628.161209 13.159446 BFGS: 206 11:02:16 -5644.693928 12.472104 BFGS: 207 11:02:18 -5660.893109 11.818943 BFGS: 208 11:02:20 -5676.631170 11.353938 BFGS: 209 11:02:25 -5691.706018 11.337869 BFGS: 210 11:02:31 -5705.970974 12.121921 BFGS: 211 11:02:35 -5719.261348 13.795300 BFGS: 212 11:02:41 -5731.432220 16.022681 BFGS: 213 11:02:45 -5742.423306 18.032067 BFGS: 214 11:02:50 -5752.264829 18.626377 BFGS: 215 11:02:54 -5760.809256 15.768758 BFGS: 216 11:03:00 -5765.368660 9.291532 BFGS: 217 11:03:03 -5767.193424 3.927639 BFGS: 218 11:03:07 -5767.971453 0.465258 BFGS: 219 11:03:09 -5768.070927 0.204481 BFGS: 220 11:03:11 -5768.075120 0.100372 BFGS: 221 11:03:13 -5768.075282 0.101064 BFGS: 222 11:03:15 -5768.075387 0.102095 BFGS: 223 11:03:17 -5768.075418 0.102319 BFGS: 224 11:03:19 -5768.075649 0.104128 BFGS: 225 11:03:20 -5768.076147 0.106875 BFGS: 226 11:03:22 -5768.077547 0.115765 BFGS: 227 11:03:24 -5768.081120 0.207198 BFGS: 228 11:03:26 -5768.090193 0.349798 BFGS: 229 11:03:28 -5768.100321 0.437694 BFGS: 230 11:03:31 -5768.111669 0.498973 BFGS: 231 11:03:33 -5768.123916 0.545696 BFGS: 232 11:03:37 -5768.136814 0.583548 BFGS: 233 11:03:39 -5768.150196 0.615552 BFGS: 234 11:03:41 -5768.163949 0.643483 BFGS: 235 11:03:43 -5768.177992 0.668465 BFGS: 236 11:03:45 -5768.192266 0.691258 BFGS: 237 11:03:47 -5768.206724 0.712398 BFGS: 238 11:03:49 -5768.221929 0.732288 BFGS: 239 11:03:51 -5768.238783 0.750904 BFGS: 240 11:03:52 -5768.255615 0.767267 BFGS: 241 11:03:56 -5768.272471 0.783089 BFGS: 242 11:03:57 -5768.289271 0.799610 BFGS: 243 11:03:59 -5768.305241 0.823636 BFGS: 244 11:04:00 -5768.324766 0.817122 BFGS: 245 11:04:01 -5768.343360 0.818598 BFGS: 246 11:04:02 -5768.361898 0.820720 BFGS: 247 11:04:04 -5768.380513 0.821616 BFGS: 248 11:04:09 -5768.399270 0.813929 BFGS: 249 11:04:12 -5768.418134 0.832478 BFGS: 250 11:04:14 -5768.437229 0.838830 BFGS: 251 11:04:16 -5768.456403 0.843866 BFGS: 252 11:04:19 -5768.475489 0.849941 BFGS: 253 11:04:22 -5768.492624 0.870062 BFGS: 254 11:04:25 -5768.514120 0.859989 BFGS: 255 11:04:27 -5768.535025 0.853326 BFGS: 256 11:04:30 -5768.555907 0.846842 BFGS: 257 11:04:32 -5768.576822 0.840151 BFGS: 258 11:04:34 -5768.597818 0.832546 BFGS: 259 11:04:36 -5768.618950 0.822887 BFGS: 260 11:04:38 -5768.640282 0.808031 BFGS: 261 11:04:41 -5768.661138 0.769601 BFGS: 262 11:04:44 -5768.682698 0.810828 BFGS: 263 11:04:47 -5768.706326 0.787347 BFGS: 264 11:04:50 -5768.731423 0.759067 BFGS: 265 11:04:53 -5768.757818 0.722835 BFGS: 266 11:04:56 -5768.783747 0.690339 BFGS: 267 11:04:59 -5768.809368 0.660350 BFGS: 268 11:05:02 -5768.834724 0.632209 BFGS: 269 11:05:04 -5768.859849 0.605540 BFGS: 270 11:05:07 -5768.884774 0.580130 BFGS: 271 11:05:09 -5768.909533 0.555811 BFGS: 272 11:05:11 -5768.934152 0.532439 BFGS: 273 11:05:13 -5768.958655 0.511763 BFGS: 274 11:05:15 -5768.983065 0.493195 BFGS: 275 11:05:18 -5769.007399 0.475147 BFGS: 276 11:05:19 -5769.031673 0.457542 BFGS: 277 11:05:21 -5769.055899 0.440306 BFGS: 278 11:05:23 -5769.080090 0.423368 BFGS: 279 11:05:25 -5769.104255 0.406659 BFGS: 280 11:05:27 -5769.128404 0.390104 BFGS: 281 11:05:29 -5769.152547 0.373601 BFGS: 282 11:05:32 -5769.176671 0.357347 BFGS: 283 11:05:34 -5769.200773 0.341396 BFGS: 284 11:05:36 -5769.224854 0.325799 BFGS: 285 11:05:39 -5769.248918 0.310588 BFGS: 286 11:05:41 -5769.272969 0.295789 BFGS: 287 11:05:43 -5769.297011 0.281425 BFGS: 288 11:05:47 -5769.321049 0.267515 BFGS: 289 11:05:48 -5769.345090 0.254077 BFGS: 290 11:05:51 -5769.369138 0.250120 BFGS: 291 11:05:53 -5769.393198 0.250448 BFGS: 292 11:05:55 -5769.417277 0.250778 BFGS: 293 11:05:58 -5769.441381 0.251106 BFGS: 294 11:06:02 -5769.465513 0.251434 BFGS: 295 11:06:04 -5769.489680 0.251759 BFGS: 296 11:06:07 -5769.513886 0.252081 BFGS: 297 11:06:09 -5769.538136 0.252400 BFGS: 298 11:06:12 -5769.562434 0.252715 BFGS: 299 11:06:15 -5769.586786 0.253027 BFGS: 300 11:06:17 -5769.611193 0.253334 BFGS: 301 11:06:18 -5769.635660 0.253638 BFGS: 302 11:06:19 -5769.660190 0.253938 BFGS: 303 11:06:22 -5769.684787 0.254235 BFGS: 304 11:06:24 -5769.709452 0.254528 BFGS: 305 11:06:26 -5769.734189 0.254817 BFGS: 306 11:06:28 -5769.758999 0.255103 BFGS: 307 11:06:30 -5769.783885 0.255387 BFGS: 308 11:06:32 -5769.808848 0.255667 BFGS: 309 11:06:35 -5769.833890 0.255945 BFGS: 310 11:06:37 -5769.859014 0.256220 BFGS: 311 11:06:38 -5769.884219 0.256492 BFGS: 312 11:06:40 -5769.909507 0.256763 BFGS: 313 11:06:44 -5769.934880 0.257032 BFGS: 314 11:06:47 -5769.960337 0.257299 BFGS: 315 11:06:49 -5769.985881 0.257565 BFGS: 316 11:06:51 -5770.011512 0.257830 BFGS: 317 11:06:53 -5770.037231 0.258093 BFGS: 318 11:06:56 -5770.063038 0.258356 BFGS: 319 11:06:59 -5770.088934 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-7079.108171 17.324238 BFGS: 1636 11:41:06 -7083.934478 17.424029 BFGS: 1637 11:41:07 -7088.780611 17.522316 BFGS: 1638 11:41:08 -7093.645379 17.619869 BFGS: 1639 11:41:09 -7098.528907 17.716133 BFGS: 1640 11:41:10 -7103.430287 17.811403 BFGS: 1641 11:41:12 -7108.349185 17.905405 BFGS: 1642 11:41:13 -7113.284826 17.998221 BFGS: 1643 11:41:15 -7118.236670 18.089692 BFGS: 1644 11:41:16 -7123.203977 18.179810 BFGS: 1645 11:41:17 -7128.186255 18.275594 BFGS: 1646 11:41:18 -7133.184122 18.369622 BFGS: 1647 11:41:19 -7138.196145 18.455663 BFGS: 1648 11:41:21 -7143.221384 18.539457 BFGS: 1649 11:41:22 -7148.259285 18.628980 BFGS: 1650 11:41:23 -7153.308091 18.709530 BFGS: 1651 11:41:23 -7158.368000 18.787885 BFGS: 1652 11:41:25 -7163.437293 18.864545 BFGS: 1653 11:41:27 -7168.515458 18.939047 BFGS: 1654 11:41:28 -7173.601368 19.011548 BFGS: 1655 11:41:29 -7178.694346 19.081818 BFGS: 1656 11:41:29 -7183.793762 19.157038 BFGS: 1657 11:41:31 -7188.901601 19.223410 BFGS: 1658 11:41:31 -7194.014183 19.286891 BFGS: 1659 11:41:32 -7199.129954 19.348227 BFGS: 1660 11:41:33 -7204.248712 19.406843 BFGS: 1661 11:41:34 -7209.369308 19.463011 BFGS: 1662 11:41:35 -7214.491166 19.516476 BFGS: 1663 11:41:35 -7219.613348 19.567315 BFGS: 1664 11:41:36 -7224.735152 19.615401 BFGS: 1665 11:41:37 -7229.855826 19.667909 BFGS: 1666 11:41:38 -7234.977519 19.717636 BFGS: 1667 11:41:39 -7240.097285 19.758263 BFGS: 1668 11:41:40 -7245.214280 19.802753 BFGS: 1669 11:41:40 -7250.328125 19.836766 BFGS: 1670 11:41:41 -7255.436281 19.868173 BFGS: 1671 11:41:42 -7260.538802 19.896151 BFGS: 1672 11:41:43 -7265.633999 19.921048 BFGS: 1673 11:41:44 -7270.717889 19.948231 BFGS: 1674 11:41:45 -7275.789350 19.962633 BFGS: 1675 11:41:46 -7280.851463 19.974360 BFGS: 1676 11:41:46 -7285.905312 19.982733 BFGS: 1677 11:41:47 -7290.950593 19.988460 BFGS: 1678 11:41:48 -7295.987429 19.991319 BFGS: 1679 11:41:49 -7301.015512 19.991569 BFGS: 1680 11:41:50 -7306.034685 19.989159 BFGS: 1681 11:41:51 -7311.044649 19.984199 BFGS: 1682 11:41:54 -7316.045154 19.976697 BFGS: 1683 11:41:56 -7321.035902 19.966714 BFGS: 1684 11:41:58 -7326.016610 19.954273 BFGS: 1685 11:42:00 -7330.986978 19.939417 BFGS: 1686 11:42:01 -7335.946712 19.922175 BFGS: 1687 11:42:03 -7340.895514 19.902580 BFGS: 1688 11:42:04 -7345.833085 19.880662 BFGS: 1689 11:42:05 -7350.759129 19.856451 BFGS: 1690 11:42:06 -7355.674085 19.837209 BFGS: 1691 11:42:07 -7360.576221 19.807622 BFGS: 1692 11:42:08 -7365.466393 19.776627 BFGS: 1693 11:42:10 -7370.344469 19.743345 BFGS: 1694 11:42:12 -7375.209636 19.708135 BFGS: 1695 11:42:12 -7380.061689 19.670737 BFGS: 1696 11:42:14 -7384.900180 19.631289 BFGS: 1697 11:42:15 -7389.724860 19.589724 BFGS: 1698 11:42:17 -7394.535396 19.546103 BFGS: 1699 11:42:19 -7399.331520 19.500419 BFGS: 1700 11:42:20 -7404.112936 19.452705 BFGS: 1701 11:42:21 -7408.879372 19.402974 BFGS: 1702 11:42:23 -7413.631454 19.358511 BFGS: 1703 11:42:24 -7418.366868 19.304701 BFGS: 1704 11:42:25 -7423.087770 19.248484 BFGS: 1705 11:42:26 -7427.792490 19.190892 BFGS: 1706 11:42:27 -7432.481204 19.131215 BFGS: 1707 11:42:28 -7437.153228 19.069799 BFGS: 1708 11:42:30 -7441.809809 19.013719 BFGS: 1709 11:42:31 -7446.449296 18.948553 BFGS: 1710 11:42:33 -7451.071759 18.881305 BFGS: 1711 11:42:35 -7455.676668 18.819710 BFGS: 1712 11:42:38 -7460.264737 18.749213 BFGS: 1713 11:42:39 -7464.834300 18.676794 BFGS: 1714 11:42:41 -7469.385274 18.602502 BFGS: 1715 11:42:42 -7473.917435 18.526393 BFGS: 1716 11:42:44 -7478.430551 18.448481 BFGS: 1717 11:42:45 -7482.924361 18.368787 BFGS: 1718 11:42:46 -7487.398607 18.287322 BFGS: 1719 11:42:48 -7491.853023 18.204097 BFGS: 1720 11:42:49 -7496.287345 18.119122 BFGS: 1721 11:42:51 -7500.701307 18.032405 BFGS: 1722 11:42:52 -7505.094644 17.943956 BFGS: 1723 11:42:53 -7509.467090 17.853782 BFGS: 1724 11:42:54 -7513.818379 17.761890 BFGS: 1725 11:42:55 -7518.148245 17.668288 BFGS: 1726 11:42:56 -7522.456421 17.572983 BFGS: 1727 11:42:58 -7526.742643 17.475979 BFGS: 1728 11:43:00 -7531.006852 17.384595 BFGS: 1729 11:43:01 -7535.249674 17.283728 BFGS: 1730 11:43:02 -7539.469006 17.181798 BFGS: 1731 11:43:03 -7543.665776 17.077926 BFGS: 1732 11:43:06 -7547.838947 16.972559 BFGS: 1733 11:43:07 -7551.988698 16.865435 BFGS: 1734 11:43:08 -7556.114509 16.756703 BFGS: 1735 11:43:09 -7560.216269 16.646282 BFGS: 1736 11:43:11 -7564.293624 16.534223 BFGS: 1737 11:43:11 -7568.346360 16.420501 BFGS: 1738 11:43:12 -7572.374178 16.305133 BFGS: 1739 11:43:13 -7576.376830 16.188113 BFGS: 1740 11:43:14 -7580.354035 16.069448 BFGS: 1741 11:43:16 -7584.305531 15.949136 BFGS: 1742 11:43:18 -7588.232076 15.834533 BFGS: 1743 11:43:19 -7592.132406 15.711278 BFGS: 1744 11:43:21 -7596.006198 15.586005 BFGS: 1745 11:43:23 -7599.854477 15.466482 BFGS: 1746 11:43:24 -7603.677659 15.339110 BFGS: 1747 11:43:26 -7607.472906 15.216711 BFGS: 1748 11:43:28 -7611.240823 15.085243 BFGS: 1749 11:43:29 -7614.980176 14.952030 BFGS: 1750 11:43:30 -7618.691605 14.865382 BFGS: 1751 11:43:32 -7622.375280 14.779785 BFGS: 1752 11:43:33 -7626.032153 14.703301 BFGS: 1753 11:43:34 -7629.658624 14.623734 BFGS: 1754 11:43:35 -7633.256198 14.542526 BFGS: 1755 11:43:36 -7636.824507 14.459364 BFGS: 1756 11:43:38 -7640.362735 14.376028 BFGS: 1757 11:43:40 -7643.871420 14.291944 BFGS: 1758 11:43:41 -7647.349454 14.207185 BFGS: 1759 11:43:42 -7650.797059 14.121664 BFGS: 1760 11:43:42 -7654.213622 14.035427 BFGS: 1761 11:43:43 -7657.599090 13.948453 BFGS: 1762 11:43:44 -7660.953035 13.860761 BFGS: 1763 11:43:45 -7664.275281 13.772349 BFGS: 1764 11:43:46 -7667.565479 13.683226 BFGS: 1765 11:43:47 -7670.823399 13.593397 BFGS: 1766 11:43:48 -7674.048726 13.502867 BFGS: 1767 11:43:49 -7677.241205 13.411643 BFGS: 1768 11:43:50 -7680.400539 13.319729 BFGS: 1769 11:43:51 -7683.526458 13.227132 BFGS: 1770 11:43:53 -7686.618672 13.133856 BFGS: 1771 11:43:54 -7689.676906 13.039909 BFGS: 1772 11:43:55 -7692.701732 12.956510 BFGS: 1773 11:43:57 -7695.692217 12.854988 BFGS: 1774 11:43:58 -7698.647841 12.756619 BFGS: 1775 11:44:00 -7701.569153 12.659054 BFGS: 1776 11:44:02 -7704.454384 12.559376 BFGS: 1777 11:44:03 -7707.303965 12.460841 BFGS: 1778 11:44:05 -7710.118155 12.362198 BFGS: 1779 11:44:06 -7712.895839 12.262905 BFGS: 1780 11:44:07 -7715.637454 12.163097 BFGS: 1781 11:44:07 -7718.342316 12.062692 BFGS: 1782 11:44:08 -7721.011270 11.962044 BFGS: 1783 11:44:09 -7723.641839 11.860306 BFGS: 1784 11:44:10 -7726.235618 11.758309 BFGS: 1785 11:44:12 -7728.790765 11.655360 BFGS: 1786 11:44:13 -7731.308389 11.552110 BFGS: 1787 11:44:14 -7733.786635 11.446220 BFGS: 1788 11:44:15 -7736.226989 11.341558 BFGS: 1789 11:44:16 -7738.628584 11.232605 BFGS: 1790 11:44:17 -7740.991986 11.129490 BFGS: 1791 11:44:19 -7743.315435 11.023915 BFGS: 1792 11:44:20 -7745.599022 10.917321 BFGS: 1793 11:44:21 -7747.842314 10.809955 BFGS: 1794 11:44:22 -7750.045505 10.701876 BFGS: 1795 11:44:23 -7752.207938 10.590577 BFGS: 1796 11:44:24 -7754.329956 10.481203 BFGS: 1797 11:44:25 -7756.410664 10.372187 BFGS: 1798 11:44:27 -7758.450898 10.257370 BFGS: 1799 11:44:27 -7760.450443 10.153299 BFGS: 1800 11:44:29 -7762.407313 10.044248 BFGS: 1801 11:44:30 -7764.321779 9.933535 BFGS: 1802 11:44:31 -7766.193459 9.821795 BFGS: 1803 11:44:32 -7768.023316 9.715412 BFGS: 1804 11:44:34 -7769.810385 9.600531 BFGS: 1805 11:44:35 -7771.553748 9.485211 BFGS: 1806 11:44:36 -7773.252647 9.367963 BFGS: 1807 11:44:37 -7774.908869 9.253217 BFGS: 1808 11:44:38 -7776.519366 9.136475 BFGS: 1809 11:44:39 -7778.086578 9.021728 BFGS: 1810 11:44:39 -7779.608039 8.904161 BFGS: 1811 11:44:40 -7781.085136 8.787946 BFGS: 1812 11:44:41 -7782.516646 8.670700 BFGS: 1813 11:44:42 -7783.903151 8.550632 BFGS: 1814 11:44:43 -7785.244120 8.432409 BFGS: 1815 11:44:44 -7786.540227 8.314551 BFGS: 1816 11:44:45 -7787.790180 8.198712 BFGS: 1817 11:44:46 -7788.993216 8.079901 BFGS: 1818 11:44:47 -7790.149320 7.960329 BFGS: 1819 11:44:48 -7791.259253 7.848098 BFGS: 1820 11:44:50 -7792.322320 7.721576 BFGS: 1821 11:44:52 -7793.337586 7.597166 BFGS: 1822 11:44:53 -7794.305321 7.474466 BFGS: 1823 11:44:54 -7795.225107 7.351408 BFGS: 1824 11:44:55 -7796.096829 7.227941 BFGS: 1825 11:44:56 -7796.920237 7.103610 BFGS: 1826 11:44:56 -7797.695318 6.978857 BFGS: 1827 11:44:57 -7798.421820 6.852952 BFGS: 1828 11:44:58 -7799.099874 6.726795 BFGS: 1829 11:45:00 -7799.729205 6.598947 BFGS: 1830 11:45:03 -7800.310185 6.471297 BFGS: 1831 11:45:04 -7800.842475 6.340808 BFGS: 1832 11:45:06 -7801.327075 6.218534 BFGS: 1833 11:45:07 -7801.764084 6.077468 BFGS: 1834 11:45:08 -7802.154340 5.945295 BFGS: 1835 11:45:09 -7802.497202 5.803600 BFGS: 1836 11:45:10 -7802.795639 5.674240 BFGS: 1837 11:45:11 -7803.048701 5.518140 BFGS: 1838 11:45:13 -7803.262226 5.396591 BFGS: 1839 11:45:14 -7803.436271 5.215286 BFGS: 1840 11:45:15 -7803.583713 5.087672 BFGS: 1841 11:45:16 -7803.723211 4.888612 BFGS: 1842 11:45:17 -7803.886510 4.710097 BFGS: 1843 11:45:18 -7804.143336 4.586655 BFGS: 1844 11:45:19 -7804.637428 4.721148 BFGS: 1845 11:45:21 -7805.785983 4.643048 BFGS: 1846 11:45:22 -7807.580211 3.871550 BFGS: 1847 11:45:23 -7808.311901 3.352988 BFGS: 1848 11:45:24 -7808.846380 2.933258 BFGS: 1849 11:45:25 -7809.302801 2.556949 BFGS: 1850 11:45:26 -7809.710430 2.206203 BFGS: 1851 11:45:28 -7810.080545 1.873063 BFGS: 1852 11:45:29 -7810.418336 1.670593 BFGS: 1853 11:45:30 -7810.726333 1.598278 BFGS: 1854 11:45:31 -7811.005640 1.512093 BFGS: 1855 11:45:32 -7811.256450 1.407765 BFGS: 1856 11:45:33 -7811.478265 1.280320 BFGS: 1857 11:45:34 -7811.672070 1.122725 BFGS: 1858 11:45:34 -7811.833642 0.934508 BFGS: 1859 11:45:36 -7811.959962 0.683362 BFGS: 1860 11:45:37 -7812.039339 0.525446 BFGS: 1861 11:45:37 -7812.082535 0.474160 BFGS: 1862 11:45:38 -7812.138818 0.200679 BFGS: 1863 11:45:39 -7812.148108 0.052920 BFGS: 1864 11:45:40 -7812.149406 0.020057 BFGS: 1865 11:45:41 -7812.149520 0.010635 BFGS: 1866 11:45:42 -7812.149558 0.006094 BFGS: 1867 11:45:42 -7812.149572 0.003187 BFGS: 1868 11:45:43 -7812.149577 0.000917 BFGS: 1869 11:45:45 -7812.149578 0.000585 BFGS: 1870 11:45:47 -7812.149578 0.000357 BFGS: 1871 11:45:48 -7812.149578 0.000180 BFGS: 1872 11:45:49 -7812.149578 0.000037 BFGS: 1873 11:45:50 -7812.149578 0.000008 BFGS: 1874 11:45:52 -7812.149578 0.000002 BFGS: 1875 11:45:53 -7812.149578 0.000000 BFGS: 1876 11:45:54 -7812.149578 0.000000 BFGS: 1877 11:45:55 -7812.149578 0.000000 Minimization converged after 1877 steps. Maximum force component: 8.529215375591421e-09 eV/Angstrom Maximum stress component: 1.467514697689198e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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 = [[0.00000000e+00 1.24473770e-01 9.28378514e-01] [0.00000000e+00 8.75526230e-01 9.28378514e-01] [5.89678431e-35 1.24473770e-01 7.16214859e-02] [1.52388079e-33 8.75526230e-01 7.16214859e-02] [9.28378514e-01 1.00000000e+00 1.24473770e-01] [9.28378514e-01 1.00000000e+00 8.75526230e-01] [7.16214859e-02 1.00000000e+00 1.24473770e-01] [7.16214859e-02 1.00000000e+00 8.75526230e-01] [1.24473770e-01 9.28378514e-01 0.00000000e+00] [8.75526230e-01 9.28378514e-01 0.00000000e+00] [1.24473770e-01 7.16214859e-02 6.21144588e-34] [8.75526230e-01 7.16214859e-02 1.02287915e-33] [1.50444986e-34 6.24473770e-01 4.28378514e-01] [0.00000000e+00 3.75526230e-01 4.28378514e-01] [6.54969654e-34 6.24473770e-01 5.71621486e-01] [2.53443758e-34 3.75526230e-01 5.71621486e-01] [9.28378514e-01 5.00000000e-01 6.24473770e-01] [9.28378514e-01 5.00000000e-01 3.75526230e-01] [7.16214859e-02 5.00000000e-01 6.24473770e-01] [7.16214859e-02 5.00000000e-01 3.75526230e-01] [1.24473770e-01 4.28378514e-01 5.00000000e-01] [8.75526230e-01 4.28378514e-01 5.00000000e-01] [1.24473770e-01 5.71621486e-01 5.00000000e-01] [8.75526230e-01 5.71621486e-01 5.00000000e-01] [5.00000000e-01 1.24473770e-01 4.28378514e-01] [5.00000000e-01 8.75526230e-01 4.28378514e-01] [5.00000000e-01 1.24473770e-01 5.71621486e-01] [5.00000000e-01 8.75526230e-01 5.71621486e-01] [4.28378514e-01 1.00000000e+00 6.24473770e-01] [4.28378514e-01 1.00000000e+00 3.75526230e-01] [5.71621486e-01 1.00000000e+00 6.24473770e-01] [5.71621486e-01 1.00000000e+00 3.75526230e-01] [6.24473770e-01 9.28378514e-01 5.00000000e-01] [3.75526230e-01 9.28378514e-01 5.00000000e-01] [6.24473770e-01 7.16214859e-02 5.00000000e-01] [3.75526230e-01 7.16214859e-02 5.00000000e-01] [5.00000000e-01 6.24473770e-01 9.28378514e-01] [5.00000000e-01 3.75526230e-01 9.28378514e-01] [5.00000000e-01 6.24473770e-01 7.16214859e-02] [5.00000000e-01 3.75526230e-01 7.16214859e-02] [4.28378514e-01 5.00000000e-01 1.24473770e-01] [4.28378514e-01 5.00000000e-01 8.75526230e-01] [5.71621486e-01 5.00000000e-01 1.24473770e-01] [5.71621486e-01 5.00000000e-01 8.75526230e-01] [6.24473770e-01 4.28378514e-01 0.00000000e+00] [3.75526230e-01 4.28378514e-01 0.00000000e+00] [6.24473770e-01 5.71621486e-01 6.25796334e-34] [3.75526230e-01 5.71621486e-01 8.90115665e-34] [6.32846582e-01 8.02251649e-01 5.74320885e-01] [3.67153418e-01 1.97748351e-01 5.74320885e-01] [3.67153418e-01 8.02251649e-01 4.25679115e-01] [6.32846582e-01 1.97748351e-01 4.25679115e-01] [5.74320885e-01 6.32846582e-01 8.02251649e-01] [5.74320885e-01 3.67153418e-01 1.97748351e-01] [4.25679115e-01 3.67153418e-01 8.02251649e-01] [4.25679115e-01 6.32846582e-01 1.97748351e-01] [8.02251649e-01 5.74320885e-01 6.32846582e-01] [1.97748351e-01 5.74320885e-01 3.67153418e-01] [8.02251649e-01 4.25679115e-01 3.67153418e-01] [1.97748351e-01 4.25679115e-01 6.32846582e-01] [6.32846582e-01 3.02251649e-01 7.43208854e-02] [3.67153418e-01 6.97748351e-01 7.43208854e-02] [3.67153418e-01 3.02251649e-01 9.25679115e-01] [6.32846582e-01 6.97748351e-01 9.25679115e-01] [5.74320885e-01 1.32846582e-01 3.02251649e-01] [5.74320885e-01 8.67153418e-01 6.97748351e-01] [4.25679115e-01 8.67153418e-01 3.02251649e-01] [4.25679115e-01 1.32846582e-01 6.97748351e-01] [8.02251649e-01 7.43208854e-02 1.32846582e-01] [1.97748351e-01 7.43208854e-02 8.67153418e-01] [8.02251649e-01 9.25679115e-01 8.67153418e-01] [1.97748351e-01 9.25679115e-01 1.32846582e-01] [1.32846582e-01 8.02251649e-01 7.43208854e-02] [8.67153418e-01 1.97748351e-01 7.43208854e-02] [8.67153418e-01 8.02251649e-01 9.25679115e-01] [1.32846582e-01 1.97748351e-01 9.25679115e-01] 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5.24639841e-09] [ 5.16316139e-30 -2.83883189e-09 5.24639841e-09] [ 1.29079035e-30 2.83883189e-09 -5.24639841e-09] [-1.29079035e-30 -2.83883189e-09 -5.24639841e-09] [ 5.24639841e-09 -5.16316139e-30 2.83883189e-09] [ 5.24639841e-09 5.16316139e-30 -2.83883189e-09] [-5.24639841e-09 2.84410036e-46 2.83883189e-09] [-5.24639841e-09 2.84410036e-46 -2.83883189e-09] [ 2.83883189e-09 5.24639841e-09 5.16316139e-30] [-2.83883189e-09 5.24639841e-09 5.16316139e-30] [ 2.83883189e-09 -5.24639841e-09 0.00000000e+00] [-2.83883189e-09 -5.24639841e-09 0.00000000e+00] [-7.74474209e-30 2.83883189e-09 5.24639841e-09] [ 6.45395174e-30 -2.83883189e-09 5.24639841e-09] [-4.44788869e-47 2.83883189e-09 -5.24639841e-09] [ 4.44788869e-47 -2.83883189e-09 -5.24639841e-09] [ 5.24639841e-09 3.87237104e-30 2.83883189e-09] [ 5.24639841e-09 5.16316139e-30 -2.83883189e-09] [-5.24639841e-09 -4.84046380e-31 2.83883189e-09] [-5.24639841e-09 2.84410036e-46 -2.83883189e-09] [ 2.83883189e-09 5.24639841e-09 -3.22697587e-30] 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3.87237104e-30 -2.83883189e-09] [-5.24639841e-09 1.61348793e-30 2.83883189e-09] [-5.24639841e-09 -1.29079035e-30 -2.83883189e-09] [ 2.83883189e-09 5.24639841e-09 -5.16316139e-30] [-2.83883189e-09 5.24639841e-09 -5.16316139e-30] [ 2.83883189e-09 -5.24639841e-09 0.00000000e+00] [-2.83883189e-09 -5.24639841e-09 -5.16316139e-30] [-2.66236115e-09 -3.53300196e-10 8.52921538e-09] [ 2.66236115e-09 3.53300196e-10 8.52921538e-09] [ 2.66236115e-09 -3.53300196e-10 -8.52921538e-09] [-2.66236115e-09 3.53300196e-10 -8.52921538e-09] [ 8.52921538e-09 -2.66236115e-09 -3.53300196e-10] [ 8.52921538e-09 2.66236115e-09 3.53300196e-10] [-8.52921538e-09 2.66236115e-09 -3.53300196e-10] [-8.52921538e-09 -2.66236115e-09 3.53300196e-10] [-3.53300196e-10 8.52921538e-09 -2.66236115e-09] [ 3.53300196e-10 8.52921538e-09 2.66236115e-09] [-3.53300196e-10 -8.52921538e-09 2.66236115e-09] [ 3.53300196e-10 -8.52921538e-09 -2.66236115e-09] [-2.66236115e-09 -3.53300196e-10 8.52921538e-09] [ 2.66236115e-09 3.53300196e-10 8.52921538e-09] [ 2.66236115e-09 -3.53300196e-10 -8.52921538e-09] [-2.66236115e-09 3.53300196e-10 -8.52921538e-09] [ 8.52921538e-09 -2.66236115e-09 -3.53300196e-10] [ 8.52921538e-09 2.66236115e-09 3.53300196e-10] [-8.52921538e-09 2.66236115e-09 -3.53300196e-10] [-8.52921538e-09 -2.66236115e-09 3.53300196e-10] [-3.53300196e-10 8.52921538e-09 -2.66236115e-09] [ 3.53300196e-10 8.52921538e-09 2.66236115e-09] [-3.53300196e-10 -8.52921538e-09 2.66236115e-09] [ 3.53300196e-10 -8.52921538e-09 -2.66236115e-09] [-2.66236115e-09 -3.53300196e-10 8.52921538e-09] [ 2.66236115e-09 3.53300196e-10 8.52921538e-09] [ 2.66236115e-09 -3.53300196e-10 -8.52921538e-09] [-2.66236115e-09 3.53300196e-10 -8.52921538e-09] [ 8.52921538e-09 -2.66236115e-09 -3.53300196e-10] [ 8.52921538e-09 2.66236115e-09 3.53300196e-10] [-8.52921538e-09 2.66236115e-09 -3.53300196e-10] [-8.52921538e-09 -2.66236115e-09 3.53300196e-10] [-3.53300196e-10 8.52921538e-09 -2.66236115e-09] [ 3.53300196e-10 8.52921538e-09 2.66236115e-09] [-3.53300196e-10 -8.52921538e-09 2.66236115e-09] [ 3.53300196e-10 -8.52921538e-09 -2.66236115e-09] [-2.66236115e-09 -3.53300196e-10 8.52921538e-09] [ 2.66236115e-09 3.53300196e-10 8.52921538e-09] [ 2.66236115e-09 -3.53300196e-10 -8.52921538e-09] [-2.66236115e-09 3.53300196e-10 -8.52921538e-09] [ 8.52921538e-09 -2.66236115e-09 -3.53300196e-10] [ 8.52921538e-09 2.66236115e-09 3.53300196e-10] [-8.52921538e-09 2.66236115e-09 -3.53300196e-10] [-8.52921538e-09 -2.66236115e-09 3.53300196e-10] [-3.53300196e-10 8.52921538e-09 -2.66236115e-09] [ 3.53300196e-10 8.52921538e-09 2.66236115e-09] [-3.53300196e-10 -8.52921538e-09 2.66236115e-09] [ 3.53300196e-10 -8.52921538e-09 -2.66236115e-09] [ 2.66236115e-09 3.53300196e-10 -8.52921538e-09] [-2.66236115e-09 -3.53300196e-10 -8.52921538e-09] [-2.66236115e-09 3.53300196e-10 8.52921538e-09] [ 2.66236115e-09 -3.53300196e-10 8.52921538e-09] [-8.52921538e-09 2.66236115e-09 3.53300196e-10] [-8.52921538e-09 -2.66236115e-09 -3.53300196e-10] [ 8.52921538e-09 -2.66236115e-09 3.53300196e-10] [ 8.52921538e-09 2.66236115e-09 -3.53300196e-10] [ 3.53300196e-10 -8.52921538e-09 2.66236115e-09] [-3.53300196e-10 -8.52921538e-09 -2.66236115e-09] [ 3.53300196e-10 8.52921538e-09 -2.66236115e-09] [-3.53300196e-10 8.52921538e-09 2.66236115e-09] [ 2.66236115e-09 3.53300196e-10 -8.52921538e-09] [-2.66236115e-09 -3.53300196e-10 -8.52921538e-09] [-2.66236115e-09 3.53300196e-10 8.52921538e-09] [ 2.66236115e-09 -3.53300196e-10 8.52921538e-09] [-8.52921538e-09 2.66236115e-09 3.53300196e-10] [-8.52921538e-09 -2.66236115e-09 -3.53300196e-10] [ 8.52921538e-09 -2.66236115e-09 3.53300196e-10] [ 8.52921538e-09 2.66236115e-09 -3.53300196e-10] [ 3.53300196e-10 -8.52921538e-09 2.66236115e-09] [-3.53300196e-10 -8.52921538e-09 -2.66236115e-09] [ 3.53300196e-10 8.52921538e-09 -2.66236115e-09] [-3.53300196e-10 8.52921538e-09 2.66236115e-09] [ 2.66236115e-09 3.53300196e-10 -8.52921538e-09] [-2.66236115e-09 -3.53300196e-10 -8.52921538e-09] [-2.66236115e-09 3.53300196e-10 8.52921538e-09] [ 2.66236115e-09 -3.53300196e-10 8.52921538e-09] [-8.52921538e-09 2.66236115e-09 3.53300196e-10] [-8.52921538e-09 -2.66236115e-09 -3.53300196e-10] [ 8.52921538e-09 -2.66236115e-09 3.53300196e-10] [ 8.52921538e-09 2.66236115e-09 -3.53300196e-10] [ 3.53300196e-10 -8.52921538e-09 2.66236115e-09] [-3.53300196e-10 -8.52921538e-09 -2.66236115e-09] [ 3.53300196e-10 8.52921538e-09 -2.66236115e-09] [-3.53300196e-10 8.52921538e-09 2.66236115e-09] [ 2.66236115e-09 3.53300196e-10 -8.52921538e-09] [-2.66236115e-09 -3.53300196e-10 -8.52921538e-09] [-2.66236115e-09 3.53300196e-10 8.52921538e-09] [ 2.66236115e-09 -3.53300196e-10 8.52921538e-09] [-8.52921538e-09 2.66236115e-09 3.53300196e-10] [-8.52921538e-09 -2.66236115e-09 -3.53300196e-10] [ 8.52921538e-09 -2.66236115e-09 3.53300196e-10] [ 8.52921538e-09 2.66236115e-09 -3.53300196e-10] [ 3.53300196e-10 -8.52921538e-09 2.66236115e-09] [-3.53300196e-10 -8.52921538e-09 -2.66236115e-09] [ 3.53300196e-10 8.52921538e-09 -2.66236115e-09] [-3.53300196e-10 8.52921538e-09 2.66236115e-09] [-1.43412047e-09 3.56804773e-09 3.18599594e-09] [ 1.43412047e-09 -3.56804773e-09 3.18599594e-09] [ 1.43412047e-09 3.56804773e-09 -3.18599594e-09] [-1.43412047e-09 -3.56804773e-09 -3.18599594e-09] [ 3.18599594e-09 -1.43412047e-09 3.56804773e-09] [ 3.18599594e-09 1.43412047e-09 -3.56804773e-09] [-3.18599594e-09 1.43412047e-09 3.56804773e-09] [-3.18599594e-09 -1.43412047e-09 -3.56804773e-09] [ 3.56804773e-09 3.18599594e-09 -1.43412047e-09] [-3.56804773e-09 3.18599594e-09 1.43412047e-09] [ 3.56804773e-09 -3.18599594e-09 1.43412047e-09] [-3.56804773e-09 -3.18599594e-09 -1.43412047e-09] [-1.43412047e-09 3.56804773e-09 3.18599594e-09] [ 1.43412047e-09 -3.56804773e-09 3.18599594e-09] [ 1.43412047e-09 3.56804773e-09 -3.18599594e-09] [-1.43412047e-09 -3.56804773e-09 -3.18599594e-09] [ 3.18599594e-09 -1.43412047e-09 3.56804773e-09] [ 3.18599594e-09 1.43412047e-09 -3.56804773e-09] [-3.18599594e-09 1.43412047e-09 3.56804773e-09] [-3.18599594e-09 -1.43412047e-09 -3.56804773e-09] [ 3.56804773e-09 3.18599594e-09 -1.43412047e-09] [-3.56804773e-09 3.18599594e-09 1.43412047e-09] [ 3.56804773e-09 -3.18599594e-09 1.43412047e-09] [-3.56804773e-09 -3.18599594e-09 -1.43412047e-09] [-1.43412047e-09 3.56804773e-09 3.18599594e-09] [ 1.43412047e-09 -3.56804773e-09 3.18599594e-09] [ 1.43412047e-09 3.56804773e-09 -3.18599594e-09] [-1.43412047e-09 -3.56804773e-09 -3.18599594e-09] [ 3.18599594e-09 -1.43412047e-09 3.56804773e-09] [ 3.18599594e-09 1.43412047e-09 -3.56804773e-09] [-3.18599594e-09 1.43412047e-09 3.56804773e-09] [-3.18599594e-09 -1.43412047e-09 -3.56804773e-09] [ 3.56804773e-09 3.18599594e-09 -1.43412047e-09] [-3.56804773e-09 3.18599594e-09 1.43412047e-09] [ 3.56804773e-09 -3.18599594e-09 1.43412047e-09] [-3.56804773e-09 -3.18599594e-09 -1.43412047e-09] [-1.43412047e-09 3.56804773e-09 3.18599594e-09] [ 1.43412047e-09 -3.56804773e-09 3.18599594e-09] [ 1.43412047e-09 3.56804773e-09 -3.18599594e-09] [-1.43412047e-09 -3.56804773e-09 -3.18599594e-09] [ 3.18599594e-09 -1.43412047e-09 3.56804773e-09] [ 3.18599594e-09 1.43412047e-09 -3.56804773e-09] [-3.18599594e-09 1.43412047e-09 3.56804773e-09] [-3.18599594e-09 -1.43412047e-09 -3.56804773e-09] [ 3.56804773e-09 3.18599594e-09 -1.43412047e-09] [-3.56804773e-09 3.18599594e-09 1.43412047e-09] [ 3.56804773e-09 -3.18599594e-09 1.43412047e-09] [-3.56804773e-09 -3.18599594e-09 -1.43412047e-09] [ 1.43412047e-09 -3.56804773e-09 -3.18599594e-09] [-1.43412047e-09 3.56804773e-09 -3.18599594e-09] [-1.43412047e-09 -3.56804773e-09 3.18599594e-09] [ 1.43412047e-09 3.56804773e-09 3.18599594e-09] [-3.18599594e-09 1.43412047e-09 -3.56804773e-09] [-3.18599594e-09 -1.43412047e-09 3.56804773e-09] [ 3.18599594e-09 -1.43412047e-09 -3.56804773e-09] [ 3.18599594e-09 1.43412047e-09 3.56804773e-09] [-3.56804773e-09 -3.18599594e-09 1.43412047e-09] [ 3.56804773e-09 -3.18599594e-09 -1.43412047e-09] [-3.56804773e-09 3.18599594e-09 -1.43412047e-09] [ 3.56804773e-09 3.18599594e-09 1.43412047e-09] [ 1.43412047e-09 -3.56804773e-09 -3.18599594e-09] [-1.43412047e-09 3.56804773e-09 -3.18599594e-09] [-1.43412047e-09 -3.56804773e-09 3.18599594e-09] [ 1.43412047e-09 3.56804773e-09 3.18599594e-09] [-3.18599594e-09 1.43412047e-09 -3.56804773e-09] [-3.18599594e-09 -1.43412047e-09 3.56804773e-09] [ 3.18599594e-09 -1.43412047e-09 -3.56804773e-09] [ 3.18599594e-09 1.43412047e-09 3.56804773e-09] [-3.56804773e-09 -3.18599594e-09 1.43412047e-09] [ 3.56804773e-09 -3.18599594e-09 -1.43412047e-09] [-3.56804773e-09 3.18599594e-09 -1.43412047e-09] [ 3.56804773e-09 3.18599594e-09 1.43412047e-09] [ 1.43412047e-09 -3.56804773e-09 -3.18599594e-09] [-1.43412047e-09 3.56804773e-09 -3.18599594e-09] [-1.43412047e-09 -3.56804773e-09 3.18599594e-09] [ 1.43412047e-09 3.56804773e-09 3.18599594e-09] [-3.18599594e-09 1.43412047e-09 -3.56804773e-09] [-3.18599594e-09 -1.43412047e-09 3.56804773e-09] [ 3.18599594e-09 -1.43412047e-09 -3.56804773e-09] [ 3.18599594e-09 1.43412047e-09 3.56804773e-09] [-3.56804773e-09 -3.18599594e-09 1.43412047e-09] [ 3.56804773e-09 -3.18599594e-09 -1.43412047e-09] [-3.56804773e-09 3.18599594e-09 -1.43412047e-09] [ 3.56804773e-09 3.18599594e-09 1.43412047e-09] [ 1.43412047e-09 -3.56804773e-09 -3.18599594e-09] [-1.43412047e-09 3.56804773e-09 -3.18599594e-09] [-1.43412047e-09 -3.56804773e-09 3.18599594e-09] [ 1.43412047e-09 3.56804773e-09 3.18599594e-09] [-3.18599594e-09 1.43412047e-09 -3.56804773e-09] [-3.18599594e-09 -1.43412047e-09 3.56804773e-09] [ 3.18599594e-09 -1.43412047e-09 -3.56804773e-09] [ 3.18599594e-09 1.43412047e-09 3.56804773e-09] [-3.56804773e-09 -3.18599594e-09 1.43412047e-09] [ 3.56804773e-09 -3.18599594e-09 -1.43412047e-09] [-3.56804773e-09 3.18599594e-09 -1.43412047e-09] [ 3.56804773e-09 3.18599594e-09 1.43412047e-09]] stress = [ 1.46751470e-11 1.46751470e-11 1.46751470e-11 0.00000000e+00 0.00000000e+00 -2.18250936e-32] energy per atom = -32.550623242111364 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0