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: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 ==== 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 16:03:36 -629.971423 24.9937 BFGS: 1 16:03:37 -758.116980 17.0900 BFGS: 2 16:03:38 -812.206972 13.0932 BFGS: 3 16:03:39 -844.042797 8.1752 BFGS: 4 16:03:40 -860.629731 4.9488 BFGS: 5 16:03:41 -871.276440 5.1548 BFGS: 6 16:03:43 -880.150601 4.9574 BFGS: 7 16:03:44 -887.290896 4.7556 BFGS: 8 16:03:45 -892.880004 4.6556 BFGS: 9 16:03:46 -897.740137 4.3076 BFGS: 10 16:03:47 -901.915146 4.0982 BFGS: 11 16:03:47 -905.617870 3.7211 BFGS: 12 16:03:48 -908.938763 3.5198 BFGS: 13 16:03:49 -911.968337 3.1382 BFGS: 14 16:03:50 -914.702564 2.9128 BFGS: 15 16:03:51 -917.224896 2.6020 BFGS: 16 16:03:53 -919.538109 2.3622 BFGS: 17 16:03:54 -921.667789 2.1515 BFGS: 18 16:03:56 -923.610739 2.0514 BFGS: 19 16:03:56 -925.367794 1.9318 BFGS: 20 16:03:58 -926.932525 1.7903 BFGS: 21 16:03:59 -928.313603 1.6343 BFGS: 22 16:04:00 -929.523977 1.4685 BFGS: 23 16:04:01 -930.569358 1.2894 BFGS: 24 16:04:02 -931.459824 1.1111 BFGS: 25 16:04:04 -932.215315 0.9545 BFGS: 26 16:04:04 -932.857975 0.8919 BFGS: 27 16:04:05 -933.406417 0.8353 BFGS: 28 16:04:05 -933.876147 0.7840 BFGS: 29 16:04:06 -934.280570 0.7372 BFGS: 30 16:04:07 -934.631040 0.6947 BFGS: 31 16:04:08 -934.937246 0.6564 BFGS: 32 16:04:09 -935.207373 0.6223 BFGS: 33 16:04:10 -935.448405 0.5922 BFGS: 34 16:04:10 -935.666335 0.5662 BFGS: 35 16:04:11 -935.866362 0.5443 BFGS: 36 16:04:12 -936.052975 0.5265 BFGS: 37 16:04:13 -936.229953 0.5126 BFGS: 38 16:04:14 -936.400307 0.5025 BFGS: 39 16:04:15 -936.566242 0.5228 BFGS: 40 16:04:16 -936.729156 0.5570 BFGS: 41 16:04:17 -936.889729 0.5790 BFGS: 42 16:04:18 -937.048045 0.5884 BFGS: 43 16:04:19 -937.203736 0.5860 BFGS: 44 16:04:19 -937.356114 0.5729 BFGS: 45 16:04:20 -937.504284 0.5507 BFGS: 46 16:04:21 -937.647235 0.5240 BFGS: 47 16:04:22 -937.783918 0.5338 BFGS: 48 16:04:23 -937.913320 0.5438 BFGS: 49 16:04:24 -938.034539 0.5533 BFGS: 50 16:04:24 -938.146871 0.5619 BFGS: 51 16:04:25 -938.249889 0.5690 BFGS: 52 16:04:26 -938.341744 0.5928 BFGS: 53 16:04:27 -938.426071 0.6099 BFGS: 54 16:04:28 -938.505111 0.6108 BFGS: 55 16:04:29 -938.574949 0.6048 BFGS: 56 16:04:30 -938.636284 0.5952 BFGS: 57 16:04:31 -938.691252 0.5834 BFGS: 58 16:04:32 -938.741941 0.5706 BFGS: 59 16:04:33 -938.789948 0.5576 BFGS: 60 16:04:34 -938.836314 0.5450 BFGS: 61 16:04:35 -938.881656 0.5333 BFGS: 62 16:04:36 -938.926321 0.5226 BFGS: 63 16:04:37 -938.970519 0.5130 BFGS: 64 16:04:39 -939.014402 0.5044 BFGS: 65 16:04:40 -939.058090 0.4965 BFGS: 66 16:04:41 -939.101689 0.4894 BFGS: 67 16:04:42 -939.145285 0.4829 BFGS: 68 16:04:43 -939.188946 0.4768 BFGS: 69 16:04:44 -939.232724 0.4711 BFGS: 70 16:04:45 -939.276655 0.4656 BFGS: 71 16:04:46 -939.320762 0.4605 BFGS: 72 16:04:47 -939.365055 0.4556 BFGS: 73 16:04:48 -939.409539 0.4508 BFGS: 74 16:04:49 -939.454211 0.4462 BFGS: 75 16:04:50 -939.499063 0.4417 BFGS: 76 16:04:50 -939.544084 0.4373 BFGS: 77 16:04:51 -939.589262 0.4330 BFGS: 78 16:04:52 -939.634582 0.4288 BFGS: 79 16:04:53 -939.680029 0.4374 BFGS: 80 16:04:54 -939.725584 0.4466 BFGS: 81 16:04:55 -939.771233 0.4550 BFGS: 82 16:04:56 -939.816959 0.4628 BFGS: 83 16:04:57 -939.862744 0.4698 BFGS: 84 16:04:58 -939.908573 0.4762 BFGS: 85 16:04:59 -939.954430 0.4820 BFGS: 86 16:04:59 -940.000299 0.4873 BFGS: 87 16:05:00 -940.046165 0.4921 BFGS: 88 16:05:00 -940.092014 0.4964 BFGS: 89 16:05:00 -940.137832 0.5002 BFGS: 90 16:05:00 -940.183604 0.5035 BFGS: 91 16:05:01 -940.229317 0.5065 BFGS: 92 16:05:01 -940.274958 0.5091 BFGS: 93 16:05:02 -940.320515 0.5113 BFGS: 94 16:05:02 -940.365976 0.5131 BFGS: 95 16:05:03 -940.411329 0.5146 BFGS: 96 16:05:04 -940.456562 0.5158 BFGS: 97 16:05:04 -940.501664 0.5167 BFGS: 98 16:05:05 -940.546624 0.5173 BFGS: 99 16:05:05 -940.591432 0.5176 BFGS: 100 16:05:06 -940.636125 0.5177 BFGS: 101 16:05:07 -940.680763 0.5176 BFGS: 102 16:05:08 -940.725206 0.5169 BFGS: 103 16:05:08 -940.769302 0.5159 BFGS: 104 16:05:09 -940.813039 0.5146 BFGS: 105 16:05:10 -940.856421 0.5131 BFGS: 106 16:05:11 -940.899456 0.5114 BFGS: 107 16:05:12 -940.942157 0.5097 BFGS: 108 16:05:12 -940.984536 0.5078 BFGS: 109 16:05:13 -941.026605 0.5059 BFGS: 110 16:05:14 -941.068376 0.5039 BFGS: 111 16:05:15 -941.109860 0.5018 BFGS: 112 16:05:15 -941.151066 0.4997 BFGS: 113 16:05:16 -941.192004 0.4976 BFGS: 114 16:05:17 -941.232683 0.4955 BFGS: 115 16:05:17 -941.273111 0.4933 BFGS: 116 16:05:18 -941.313294 0.4911 BFGS: 117 16:05:18 -941.353241 0.4890 BFGS: 118 16:05:19 -941.392957 0.4868 BFGS: 119 16:05:20 -941.432449 0.4846 BFGS: 120 16:05:20 -941.471722 0.4824 BFGS: 121 16:05:21 -941.510780 0.4802 BFGS: 122 16:05:22 -941.549629 0.4780 BFGS: 123 16:05:22 -941.588273 0.4759 BFGS: 124 16:05:22 -941.626716 0.4737 BFGS: 125 16:05:23 -941.664962 0.4715 BFGS: 126 16:05:23 -941.703015 0.4693 BFGS: 127 16:05:24 -941.740877 0.4672 BFGS: 128 16:05:24 -941.778552 0.4650 BFGS: 129 16:05:25 -941.816042 0.4628 BFGS: 130 16:05:26 -941.853350 0.4607 BFGS: 131 16:05:26 -941.890479 0.4585 BFGS: 132 16:05:27 -941.927431 0.4564 BFGS: 133 16:05:28 -941.964207 0.4542 BFGS: 134 16:05:28 -942.000811 0.4521 BFGS: 135 16:05:29 -942.037244 0.4499 BFGS: 136 16:05:30 -942.073508 0.4478 BFGS: 137 16:05:30 -942.109603 0.4456 BFGS: 138 16:05:30 -942.145533 0.4435 BFGS: 139 16:05:31 -942.181298 0.4414 BFGS: 140 16:05:31 -942.216900 0.4393 BFGS: 141 16:05:32 -942.252339 0.4371 BFGS: 142 16:05:32 -942.287618 0.4350 BFGS: 143 16:05:32 -942.322737 0.4329 BFGS: 144 16:05:33 -942.357697 0.4308 BFGS: 145 16:05:34 -942.392499 0.4287 BFGS: 146 16:05:34 -942.427145 0.4266 BFGS: 147 16:05:34 -942.461635 0.4245 BFGS: 148 16:05:35 -942.495970 0.4224 BFGS: 149 16:05:35 -942.530150 0.4203 BFGS: 150 16:05:35 -942.564178 0.4182 BFGS: 151 16:05:36 -942.598052 0.4161 BFGS: 152 16:05:37 -942.631774 0.4140 BFGS: 153 16:05:38 -942.665345 0.4120 BFGS: 154 16:05:39 -942.698765 0.4099 BFGS: 155 16:05:39 -942.732034 0.4078 BFGS: 156 16:05:40 -942.765154 0.4057 BFGS: 157 16:05:40 -942.798124 0.4037 BFGS: 158 16:05:41 -942.830946 0.4016 BFGS: 159 16:05:42 -942.863619 0.3995 BFGS: 160 16:05:43 -942.896145 0.3975 BFGS: 161 16:05:43 -942.928523 0.3954 BFGS: 162 16:05:44 -942.960754 0.3933 BFGS: 163 16:05:45 -942.992839 0.3913 BFGS: 164 16:05:46 -943.024777 0.3892 BFGS: 165 16:05:47 -943.056569 0.3872 BFGS: 166 16:05:47 -943.088216 0.3851 BFGS: 167 16:05:48 -943.119718 0.3831 BFGS: 168 16:05:50 -943.151074 0.3811 BFGS: 169 16:05:50 -943.182287 0.3790 BFGS: 170 16:05:51 -943.213354 0.3770 BFGS: 171 16:05:52 -943.244278 0.3750 BFGS: 172 16:05:53 -943.275058 0.3729 BFGS: 173 16:05:53 -943.305695 0.3709 BFGS: 174 16:05:54 -943.336188 0.3689 BFGS: 175 16:05:54 -943.366539 0.3669 BFGS: 176 16:05:55 -943.396746 0.3649 BFGS: 177 16:05:55 -943.426812 0.3629 BFGS: 178 16:05:56 -943.456735 0.3609 BFGS: 179 16:05:57 -943.486516 0.3589 BFGS: 180 16:05:57 -943.516155 0.3568 BFGS: 181 16:05:58 -943.545653 0.3549 BFGS: 182 16:05:59 -943.575009 0.3529 BFGS: 183 16:05:59 -943.604224 0.3509 BFGS: 184 16:06:00 -943.633298 0.3489 BFGS: 185 16:06:01 -943.662232 0.3469 BFGS: 186 16:06:01 -943.691024 0.3449 BFGS: 187 16:06:02 -943.719677 0.3429 BFGS: 188 16:06:02 -943.748189 0.3409 BFGS: 189 16:06:02 -943.776561 0.3390 BFGS: 190 16:06:03 -943.804794 0.3370 BFGS: 191 16:06:03 -943.832886 0.3350 BFGS: 192 16:06:03 -943.860840 0.3331 BFGS: 193 16:06:04 -943.888654 0.3311 BFGS: 194 16:06:04 -943.916328 0.3292 BFGS: 195 16:06:05 -943.943864 0.3272 BFGS: 196 16:06:05 -943.971261 0.3253 BFGS: 197 16:06:06 -943.998520 0.3233 BFGS: 198 16:06:06 -944.025639 0.3214 BFGS: 199 16:06:07 -944.052621 0.3194 BFGS: 200 16:06:07 -944.079464 0.3175 BFGS: 201 16:06:08 -944.106170 0.3155 BFGS: 202 16:06:08 -944.132737 0.3136 BFGS: 203 16:06:09 -944.159167 0.3117 BFGS: 204 16:06:09 -944.185459 0.3098 BFGS: 205 16:06:09 -944.211614 0.3078 BFGS: 206 16:06:10 -944.237632 0.3059 BFGS: 207 16:06:10 -944.263512 0.3040 BFGS: 208 16:06:11 -944.289256 0.3021 BFGS: 209 16:06:11 -944.314863 0.3002 BFGS: 210 16:06:11 -944.340333 0.2983 BFGS: 211 16:06:12 -944.365666 0.2964 BFGS: 212 16:06:13 -944.390863 0.2945 BFGS: 213 16:06:14 -944.415924 0.2926 BFGS: 214 16:06:14 -944.440849 0.2907 BFGS: 215 16:06:15 -944.465638 0.2888 BFGS: 216 16:06:16 -944.490291 0.2869 BFGS: 217 16:06:17 -944.514808 0.2850 BFGS: 218 16:06:18 -944.539190 0.2832 BFGS: 219 16:06:19 -944.563436 0.2813 BFGS: 220 16:06:19 -944.587547 0.2794 BFGS: 221 16:06:20 -944.611523 0.2775 BFGS: 222 16:06:21 -944.635364 0.2757 BFGS: 223 16:06:21 -944.659070 0.2738 BFGS: 224 16:06:22 -944.682641 0.2719 BFGS: 225 16:06:22 -944.706078 0.2701 BFGS: 226 16:06:23 -944.729380 0.2682 BFGS: 227 16:06:23 -944.752547 0.2664 BFGS: 228 16:06:24 -944.775581 0.2645 BFGS: 229 16:06:24 -944.798480 0.2627 BFGS: 230 16:06:25 -944.821245 0.2609 BFGS: 231 16:06:26 -944.843877 0.2590 BFGS: 232 16:06:26 -944.866374 0.2572 BFGS: 233 16:06:27 -944.888738 0.2554 BFGS: 234 16:06:28 -944.910968 0.2535 BFGS: 235 16:06:29 -944.933065 0.2517 BFGS: 236 16:06:29 -944.955029 0.2499 BFGS: 237 16:06:30 -944.976860 0.2481 BFGS: 238 16:06:31 -944.998557 0.2463 BFGS: 239 16:06:32 -945.020122 0.2445 BFGS: 240 16:06:32 -945.041553 0.2427 BFGS: 241 16:06:33 -945.062852 0.2409 BFGS: 242 16:06:34 -945.084018 0.2391 BFGS: 243 16:06:35 -945.105052 0.2373 BFGS: 244 16:06:35 -945.125954 0.2355 BFGS: 245 16:06:36 -945.146723 0.2337 BFGS: 246 16:06:37 -945.167360 0.2319 BFGS: 247 16:06:38 -945.187865 0.2301 BFGS: 248 16:06:38 -945.208238 0.2283 BFGS: 249 16:06:39 -945.228479 0.2266 BFGS: 250 16:06:39 -945.248588 0.2248 BFGS: 251 16:06:40 -945.268566 0.2230 BFGS: 252 16:06:40 -945.288412 0.2213 BFGS: 253 16:06:40 -945.308127 0.2195 BFGS: 254 16:06:40 -945.327710 0.2178 BFGS: 255 16:06:40 -945.347162 0.2160 BFGS: 256 16:06:41 -945.366483 0.2142 BFGS: 257 16:06:41 -945.385673 0.2125 BFGS: 258 16:06:42 -945.404732 0.2108 BFGS: 259 16:06:42 -945.423660 0.2090 BFGS: 260 16:06:43 -945.442458 0.2073 BFGS: 261 16:06:43 -945.461124 0.2056 BFGS: 262 16:06:44 -945.479660 0.2038 BFGS: 263 16:06:44 -945.498066 0.2021 BFGS: 264 16:06:44 -945.516341 0.2004 BFGS: 265 16:06:44 -945.534486 0.1987 BFGS: 266 16:06:45 -945.552501 0.1969 BFGS: 267 16:06:45 -945.570385 0.1952 BFGS: 268 16:06:46 -945.588139 0.1935 BFGS: 269 16:06:46 -945.605764 0.1918 BFGS: 270 16:06:46 -945.623259 0.1901 BFGS: 271 16:06:47 -945.640623 0.1884 BFGS: 272 16:06:48 -945.657858 0.1867 BFGS: 273 16:06:48 -945.674964 0.1850 BFGS: 274 16:06:49 -945.691940 0.1833 BFGS: 275 16:06:50 -945.708786 0.1817 BFGS: 276 16:06:50 -945.725503 0.1800 BFGS: 277 16:06:51 -945.742091 0.1783 BFGS: 278 16:06:51 -945.758549 0.1766 BFGS: 279 16:06:52 -945.774878 0.1750 BFGS: 280 16:06:52 -945.791078 0.1733 BFGS: 281 16:06:53 -945.807149 0.1716 BFGS: 282 16:06:53 -945.823092 0.1700 BFGS: 283 16:06:54 -945.838905 0.1683 BFGS: 284 16:06:54 -945.854589 0.1672 BFGS: 285 16:06:55 -945.870145 0.1665 BFGS: 286 16:06:55 -945.885572 0.1659 BFGS: 287 16:06:56 -945.900870 0.1652 BFGS: 288 16:06:56 -945.916040 0.1646 BFGS: 289 16:06:56 -945.931081 0.1639 BFGS: 290 16:06:57 -945.945994 0.1632 BFGS: 291 16:06:57 -945.960779 0.1625 BFGS: 292 16:06:58 -945.975435 0.1618 BFGS: 293 16:06:59 -945.989963 0.1611 BFGS: 294 16:06:59 -946.004363 0.1604 BFGS: 295 16:07:00 -946.018634 0.1597 BFGS: 296 16:07:00 -946.032778 0.1589 BFGS: 297 16:07:01 -946.046794 0.1582 BFGS: 298 16:07:01 -946.060681 0.1575 BFGS: 299 16:07:02 -946.074441 0.1567 BFGS: 300 16:07:02 -946.088073 0.1559 BFGS: 301 16:07:02 -946.101577 0.1552 BFGS: 302 16:07:03 -946.114954 0.1544 BFGS: 303 16:07:03 -946.128202 0.1536 BFGS: 304 16:07:04 -946.141324 0.1528 BFGS: 305 16:07:04 -946.154317 0.1520 BFGS: 306 16:07:05 -946.167183 0.1512 BFGS: 307 16:07:05 -946.179922 0.1504 BFGS: 308 16:07:05 -946.192533 0.1496 BFGS: 309 16:07:06 -946.205016 0.1487 BFGS: 310 16:07:07 -946.217373 0.1479 BFGS: 311 16:07:07 -946.229602 0.1470 BFGS: 312 16:07:08 -946.241703 0.1462 BFGS: 313 16:07:08 -946.253678 0.1453 BFGS: 314 16:07:09 -946.265525 0.1445 BFGS: 315 16:07:09 -946.277246 0.1436 BFGS: 316 16:07:10 -946.288839 0.1427 BFGS: 317 16:07:10 -946.300305 0.1418 BFGS: 318 16:07:10 -946.311644 0.1409 BFGS: 319 16:07:11 -946.322856 0.1400 BFGS: 320 16:07:11 -946.333941 0.1391 BFGS: 321 16:07:12 -946.344899 0.1381 BFGS: 322 16:07:12 -946.355730 0.1372 BFGS: 323 16:07:12 -946.366435 0.1363 BFGS: 324 16:07:13 -946.377013 0.1353 BFGS: 325 16:07:13 -946.387463 0.1343 BFGS: 326 16:07:13 -946.397787 0.1334 BFGS: 327 16:07:14 -946.407985 0.1324 BFGS: 328 16:07:14 -946.418055 0.1314 BFGS: 329 16:07:15 -946.427999 0.1304 BFGS: 330 16:07:16 -946.437817 0.1294 BFGS: 331 16:07:16 -946.447507 0.1284 BFGS: 332 16:07:17 -946.457071 0.1274 BFGS: 333 16:07:17 -946.466509 0.1264 BFGS: 334 16:07:18 -946.475820 0.1254 BFGS: 335 16:07:18 -946.485004 0.1243 BFGS: 336 16:07:19 -946.494062 0.1233 BFGS: 337 16:07:19 -946.502993 0.1222 BFGS: 338 16:07:20 -946.511798 0.1212 BFGS: 339 16:07:21 -946.520477 0.1201 BFGS: 340 16:07:22 -946.529029 0.1190 BFGS: 341 16:07:23 -946.537454 0.1179 BFGS: 342 16:07:23 -946.545753 0.1169 BFGS: 343 16:07:24 -946.553926 0.1157 BFGS: 344 16:07:24 -946.561972 0.1146 BFGS: 345 16:07:24 -946.569892 0.1135 BFGS: 346 16:07:25 -946.577685 0.1124 BFGS: 347 16:07:25 -946.585352 0.1113 BFGS: 348 16:07:25 -946.592893 0.1101 BFGS: 349 16:07:26 -946.600307 0.1090 BFGS: 350 16:07:27 -946.607595 0.1078 BFGS: 351 16:07:27 -946.614757 0.1066 BFGS: 352 16:07:27 -946.621040 0.0538 BFGS: 353 16:07:28 -946.625457 0.1058 BFGS: 354 16:07:28 -946.629668 0.1329 BFGS: 355 16:07:29 -946.633699 0.1451 BFGS: 356 16:07:29 -946.637550 0.1509 BFGS: 357 16:07:29 -946.641236 0.1535 BFGS: 358 16:07:30 -946.644771 0.1541 BFGS: 359 16:07:30 -946.648165 0.1531 BFGS: 360 16:07:31 -946.651423 0.1510 BFGS: 361 16:07:32 -946.654547 0.1477 BFGS: 362 16:07:33 -946.657536 0.1435 BFGS: 363 16:07:33 -946.660385 0.1384 BFGS: 364 16:07:34 -946.663090 0.1326 BFGS: 365 16:07:35 -946.665645 0.1260 BFGS: 366 16:07:36 -946.668042 0.1188 BFGS: 367 16:07:37 -946.670273 0.1110 BFGS: 368 16:07:37 -946.672331 0.1025 BFGS: 369 16:07:38 -946.674207 0.0935 BFGS: 370 16:07:38 -946.675893 0.0839 BFGS: 371 16:07:39 -946.677379 0.0737 BFGS: 372 16:07:39 -946.678654 0.0630 BFGS: 373 16:07:40 -946.679710 0.0516 BFGS: 374 16:07:40 -946.680533 0.0395 BFGS: 375 16:07:41 -946.681111 0.0265 BFGS: 376 16:07:41 -946.681427 0.0120 BFGS: 377 16:07:42 -946.681501 0.0069 BFGS: 378 16:07:43 -946.681582 0.0068 BFGS: 379 16:07:43 -946.681663 0.0093 BFGS: 380 16:07:45 -946.681698 0.0092 BFGS: 381 16:07:45 -946.681717 0.0076 BFGS: 382 16:07:46 -946.681742 0.0055 BFGS: 383 16:07:46 -946.681787 0.0072 BFGS: 384 16:07:47 -946.681840 0.0071 BFGS: 385 16:07:48 -946.681875 0.0043 BFGS: 386 16:07:48 -946.681888 0.0033 BFGS: 387 16:07:48 -946.681894 0.0027 BFGS: 388 16:07:49 -946.681900 0.0016 BFGS: 389 16:07:49 -946.681906 0.0019 BFGS: 390 16:07:50 -946.681909 0.0013 BFGS: 391 16:07:50 -946.681910 0.0012 BFGS: 392 16:07:50 -946.681912 0.0010 BFGS: 393 16:07:51 -946.681913 0.0007 BFGS: 394 16:07:51 -946.681913 0.0007 BFGS: 395 16:07:52 -946.681914 0.0007 BFGS: 396 16:07:52 -946.681914 0.0006 BFGS: 397 16:07:53 -946.681914 0.0004 BFGS: 398 16:07:54 -946.681914 0.0003 BFGS: 399 16:07:54 -946.681914 0.0002 BFGS: 400 16:07:55 -946.681914 0.0002 BFGS: 401 16:07:56 -946.681915 0.0002 BFGS: 402 16:07:57 -946.681915 0.0002 BFGS: 403 16:07:58 -946.681915 0.0002 BFGS: 404 16:07:58 -946.681915 0.0002 BFGS: 405 16:07:59 -946.681915 0.0002 BFGS: 406 16:08:00 -946.681915 0.0001 BFGS: 407 16:08:00 -946.681915 0.0001 BFGS: 408 16:08:01 -946.681915 0.0001 BFGS: 409 16:08:02 -946.681915 0.0001 BFGS: 410 16:08:02 -946.681915 0.0000 BFGS: 411 16:08:03 -946.681915 0.0000 BFGS: 412 16:08:03 -946.681915 0.0000 BFGS: 413 16:08:04 -946.681915 0.0000 BFGS: 414 16:08:04 -946.681915 0.0000 BFGS: 415 16:08:04 -946.681915 0.0000 BFGS: 416 16:08:05 -946.681915 0.0000 BFGS: 417 16:08:05 -946.681915 0.0000 BFGS: 418 16:08:05 -946.681915 0.0000 BFGS: 419 16:08:06 -946.681915 0.0000 BFGS: 420 16:08:06 -946.681915 0.0000 BFGS: 421 16:08:07 -946.681915 0.0000 BFGS: 422 16:08:07 -946.681915 0.0000 BFGS: 423 16:08:08 -946.681915 0.0000 BFGS: 424 16:08:08 -946.681915 0.0000 BFGS: 425 16:08:09 -946.681915 0.0000 BFGS: 426 16:08:09 -946.681915 0.0000 BFGS: 427 16:08:10 -946.681915 0.0000 BFGS: 428 16:08:10 -946.681915 0.0000 BFGS: 429 16:08:10 -946.681915 0.0000 BFGS: 430 16:08:11 -946.681915 0.0000 Minimization converged after 430 steps. Maximum force component: 6.645046201002174e-09 eV/Angstrom Maximum stress component: 5.751879785969074e-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 = [[1.06657148e-01 8.93342852e-01 1.44315486e-01] [1.06657148e-01 2.13314296e-01 1.44315486e-01] [7.86685704e-01 8.93342852e-01 1.44315486e-01] [8.93342852e-01 1.06657148e-01 8.55684514e-01] [2.13314296e-01 1.06657148e-01 8.55684514e-01] [8.93342852e-01 7.86685704e-01 8.55684514e-01] [7.73323815e-01 2.26676185e-01 4.77648820e-01] [7.73323815e-01 5.46647629e-01 4.77648820e-01] [4.53352371e-01 2.26676185e-01 4.77648820e-01] [5.60009519e-01 4.39990481e-01 1.89017847e-01] [8.79980963e-01 4.39990481e-01 1.89017847e-01] [5.60009519e-01 1.20019037e-01 1.89017847e-01] [4.39990481e-01 5.60009519e-01 8.10982153e-01] [4.39990481e-01 8.79980963e-01 8.10982153e-01] [1.20019037e-01 5.60009519e-01 8.10982153e-01] [2.26676185e-01 7.73323815e-01 5.22351180e-01] [5.46647629e-01 7.73323815e-01 5.22351180e-01] [2.26676185e-01 4.53352371e-01 5.22351180e-01] [1.44928167e-01 8.55071833e-01 9.00471430e-02] [1.44928167e-01 2.89856335e-01 9.00471430e-02] [7.10143665e-01 8.55071833e-01 9.00471430e-02] [8.55071833e-01 1.44928167e-01 9.09952857e-01] [2.89856335e-01 1.44928167e-01 9.09952857e-01] [8.55071833e-01 7.10143665e-01 9.09952857e-01] [8.11594834e-01 1.88405166e-01 4.23380476e-01] [8.11594834e-01 6.23189668e-01 4.23380476e-01] [3.76810332e-01 1.88405166e-01 4.23380476e-01] [5.21738499e-01 4.78261501e-01 2.43286190e-01] [9.56523001e-01 4.78261501e-01 2.43286190e-01] [5.21738499e-01 4.34769988e-02 2.43286190e-01] [4.78261501e-01 5.21738499e-01 7.56713810e-01] [4.78261501e-01 9.56523001e-01 7.56713810e-01] [4.34769988e-02 5.21738499e-01 7.56713810e-01] [1.88405166e-01 8.11594834e-01 5.76619524e-01] [6.23189668e-01 8.11594834e-01 5.76619524e-01] [1.88405166e-01 3.76810332e-01 5.76619524e-01] [7.00245933e-01 1.28382266e-01 1.54967524e-01] [8.71617734e-01 5.71863667e-01 1.54967524e-01] [4.28136333e-01 2.99754067e-01 1.54967524e-01] [1.28382266e-01 7.00245933e-01 8.45032476e-01] [5.71863667e-01 8.71617734e-01 8.45032476e-01] [2.99754067e-01 4.28136333e-01 8.45032476e-01] [3.66912600e-01 4.61715600e-01 4.88300857e-01] [5.38284400e-01 9.05197000e-01 4.88300857e-01] [9.48029997e-02 6.33087400e-01 4.88300857e-01] [7.95048933e-01 3.35792666e-02 1.78365809e-01] [2.38530334e-01 2.04951067e-01 1.78365809e-01] [9.66420733e-01 7.61469666e-01 1.78365809e-01] [3.35792666e-02 7.95048933e-01 8.21634191e-01] [2.04951067e-01 2.38530334e-01 8.21634191e-01] [7.61469666e-01 9.66420733e-01 8.21634191e-01] [4.61715600e-01 3.66912600e-01 5.11699143e-01] [9.05197000e-01 5.38284400e-01 5.11699143e-01] [6.33087400e-01 9.48029997e-02 5.11699143e-01] [2.99754067e-01 8.71617734e-01 8.45032476e-01] [1.28382266e-01 4.28136333e-01 8.45032476e-01] [5.71863667e-01 7.00245933e-01 8.45032476e-01] [8.71617734e-01 2.99754067e-01 1.54967524e-01] [4.28136333e-01 1.28382266e-01 1.54967524e-01] [7.00245933e-01 5.71863667e-01 1.54967524e-01] [9.66420733e-01 2.04951067e-01 1.78365809e-01] [7.95048933e-01 7.61469666e-01 1.78365809e-01] [2.38530334e-01 3.35792666e-02 1.78365809e-01] [5.38284400e-01 6.33087400e-01 4.88300857e-01] [9.48029997e-02 4.61715600e-01 4.88300857e-01] [3.66912600e-01 9.05197000e-01 4.88300857e-01] [6.33087400e-01 5.38284400e-01 5.11699143e-01] [4.61715600e-01 9.48029997e-02 5.11699143e-01] [9.05197000e-01 3.66912600e-01 5.11699143e-01] [2.04951067e-01 9.66420733e-01 8.21634191e-01] [7.61469666e-01 7.95048933e-01 8.21634191e-01] [3.35792666e-02 2.38530334e-01 8.21634191e-01] [6.09110523e-01 6.06740878e-02 1.01337203e-01] [9.39325912e-01 5.48436435e-01 1.01337203e-01] [4.51563565e-01 3.90889477e-01 1.01337203e-01] [6.06740878e-02 6.09110523e-01 8.98662797e-01] [5.48436435e-01 9.39325912e-01 8.98662797e-01] [3.90889477e-01 4.51563565e-01 8.98662797e-01] [2.75777190e-01 3.94007421e-01 4.34670536e-01] [6.05992579e-01 8.81769769e-01 4.34670536e-01] [1.18230231e-01 7.24222810e-01 4.34670536e-01] [7.27340755e-01 9.42443857e-01 2.31996130e-01] [2.15103102e-01 2.72659245e-01 2.31996130e-01] [5.75561435e-02 7.84896898e-01 2.31996130e-01] [9.42443857e-01 7.27340755e-01 7.68003870e-01] [2.72659245e-01 2.15103102e-01 7.68003870e-01] [7.84896898e-01 5.75561435e-02 7.68003870e-01] [3.94007421e-01 2.75777190e-01 5.65329464e-01] [8.81769769e-01 6.05992579e-01 5.65329464e-01] [7.24222810e-01 1.18230231e-01 5.65329464e-01] [3.90889477e-01 9.39325912e-01 8.98662797e-01] [6.06740878e-02 4.51563565e-01 8.98662797e-01] [5.48436435e-01 6.09110523e-01 8.98662797e-01] [9.39325912e-01 3.90889477e-01 1.01337203e-01] [4.51563565e-01 6.06740878e-02 1.01337203e-01] [6.09110523e-01 5.48436435e-01 1.01337203e-01] [5.75561435e-02 2.72659245e-01 2.31996130e-01] [7.27340755e-01 7.84896898e-01 2.31996130e-01] [2.15103102e-01 9.42443857e-01 2.31996130e-01] [6.05992579e-01 7.24222810e-01 4.34670536e-01] [1.18230231e-01 3.94007421e-01 4.34670536e-01] [2.75777190e-01 8.81769769e-01 4.34670536e-01] [7.24222810e-01 6.05992579e-01 5.65329464e-01] [3.94007421e-01 1.18230231e-01 5.65329464e-01] [8.81769769e-01 2.75777190e-01 5.65329464e-01] [2.72659245e-01 5.75561435e-02 7.68003870e-01] [7.84896898e-01 7.27340755e-01 7.68003870e-01] [9.42443857e-01 2.15103102e-01 7.68003870e-01] [6.25726877e-01 6.85520460e-01 6.81402356e-02] [3.14479540e-01 9.40206417e-01 6.81402356e-02] [5.97935830e-02 3.74273123e-01 6.81402356e-02] [6.85520460e-01 6.25726877e-01 9.31859764e-01] [9.40206417e-01 3.14479540e-01 9.31859764e-01] [3.74273123e-01 5.97935830e-02 9.31859764e-01] [2.92393544e-01 1.88537936e-02 4.01473569e-01] [9.81146206e-01 2.73539750e-01 4.01473569e-01] [7.26460250e-01 7.07606456e-01 4.01473569e-01] [3.52187127e-01 9.59060211e-01 2.65193098e-01] [6.06873084e-01 6.47812873e-01 2.65193098e-01] [4.09397894e-02 3.93126916e-01 2.65193098e-01] [9.59060211e-01 3.52187127e-01 7.34806902e-01] [6.47812873e-01 6.06873084e-01 7.34806902e-01] [3.93126916e-01 4.09397894e-02 7.34806902e-01] [1.88537936e-02 2.92393544e-01 5.98526431e-01] [2.73539750e-01 9.81146206e-01 5.98526431e-01] [7.07606456e-01 7.26460250e-01 5.98526431e-01] [3.74273123e-01 3.14479540e-01 9.31859764e-01] [6.85520460e-01 5.97935830e-02 9.31859764e-01] [9.40206417e-01 6.25726877e-01 9.31859764e-01] [3.14479540e-01 3.74273123e-01 6.81402356e-02] [5.97935830e-02 6.85520460e-01 6.81402356e-02] [6.25726877e-01 9.40206417e-01 6.81402356e-02] [4.09397894e-02 6.47812873e-01 2.65193098e-01] [3.52187127e-01 3.93126916e-01 2.65193098e-01] [6.06873084e-01 9.59060211e-01 2.65193098e-01] [9.81146206e-01 7.07606456e-01 4.01473569e-01] [7.26460250e-01 1.88537936e-02 4.01473569e-01] [2.92393544e-01 2.73539750e-01 4.01473569e-01] [7.07606456e-01 9.81146206e-01 5.98526431e-01] [1.88537936e-02 7.26460250e-01 5.98526431e-01] [2.73539750e-01 2.92393544e-01 5.98526431e-01] [6.47812873e-01 4.09397894e-02 7.34806902e-01] [3.93126916e-01 3.52187127e-01 7.34806902e-01] [9.59060211e-01 6.06873084e-01 7.34806902e-01] [4.89857480e-01 8.23871308e-01 3.20700877e-02] [1.76128692e-01 6.65986172e-01 3.20700877e-02] [3.34013828e-01 5.10142520e-01 3.20700877e-02] [8.23871308e-01 4.89857480e-01 9.67929912e-01] [6.65986172e-01 1.76128692e-01 9.67929912e-01] [5.10142520e-01 3.34013828e-01 9.67929912e-01] [1.56524146e-01 1.57204641e-01 3.65403421e-01] [8.42795359e-01 9.99319505e-01 3.65403421e-01] [6.80494634e-04 8.43475854e-01 3.65403421e-01] [4.90537974e-01 8.23190813e-01 3.01263246e-01] [3.32652839e-01 5.09462026e-01 3.01263246e-01] [1.76809187e-01 6.67347161e-01 3.01263246e-01] [8.23190813e-01 4.90537974e-01 6.98736754e-01] [5.09462026e-01 3.32652839e-01 6.98736754e-01] [6.67347161e-01 1.76809187e-01 6.98736754e-01] [1.57204641e-01 1.56524146e-01 6.34596579e-01] [9.99319505e-01 8.42795359e-01 6.34596579e-01] [8.43475854e-01 6.80494634e-04 6.34596579e-01] [5.10142520e-01 1.76128692e-01 9.67929912e-01] [8.23871308e-01 3.34013828e-01 9.67929912e-01] [6.65986172e-01 4.89857480e-01 9.67929912e-01] [1.76128692e-01 5.10142520e-01 3.20700877e-02] [3.34013828e-01 8.23871308e-01 3.20700877e-02] [4.89857480e-01 6.65986172e-01 3.20700877e-02] [1.76809187e-01 5.09462026e-01 3.01263246e-01] [4.90537974e-01 6.67347161e-01 3.01263246e-01] [3.32652839e-01 8.23190813e-01 3.01263246e-01] [8.42795359e-01 8.43475854e-01 3.65403421e-01] [6.80494634e-04 1.57204641e-01 3.65403421e-01] [1.56524146e-01 9.99319505e-01 3.65403421e-01] [8.43475854e-01 8.42795359e-01 6.34596579e-01] [1.57204641e-01 6.80494634e-04 6.34596579e-01] [9.99319505e-01 1.56524146e-01 6.34596579e-01] [5.09462026e-01 1.76809187e-01 6.98736754e-01] [6.67347161e-01 4.90537974e-01 6.98736754e-01] [8.23190813e-01 3.32652839e-01 6.98736754e-01]] cellpar = Cell([[10.166473031558656, -9.989037864002535e-18, 3.092059555226306e-37], [-5.083236515779328, 8.80442391221919, -8.124035829994582e-37], [6.382669561885162e-36, 2.6797488619684973e-36, 26.33029440329888]]) forces = [[ 1.82121768e-09 -1.05148052e-09 6.18408382e-09] [ 2.94847245e-26 2.10296104e-09 6.18408382e-09] [-1.82121768e-09 -1.05148052e-09 6.18408382e-09] [-1.82121768e-09 1.05148052e-09 -6.18408382e-09] [ 1.82121768e-09 1.05148052e-09 -6.18408382e-09] [-2.92281893e-25 -2.10296104e-09 -6.18408382e-09] [ 1.82121768e-09 -1.05148052e-09 6.18408382e-09] [-1.77310429e-25 2.10296104e-09 6.18408382e-09] [-1.82121768e-09 -1.05148052e-09 6.18408382e-09] [-1.82121768e-09 1.05148052e-09 -6.18408382e-09] [ 1.82121768e-09 1.05148052e-09 -6.18408382e-09] [-2.94847245e-26 -2.10296104e-09 -6.18408382e-09] [ 1.82121768e-09 -1.05148052e-09 6.18408382e-09] [-1.77310429e-25 2.10296104e-09 6.18408382e-09] [-1.82121768e-09 -1.05148052e-09 6.18408382e-09] [-1.82121768e-09 1.05148052e-09 -6.18408382e-09] [ 1.82121768e-09 1.05148052e-09 -6.18408382e-09] [ 7.02904766e-25 -2.10296104e-09 -6.18408382e-09] [ 4.07159891e-10 -2.35073873e-10 -2.39070029e-09] [-1.19266513e-27 4.70147745e-10 -2.39070029e-09] [-4.07159891e-10 -2.35073873e-10 -2.39070029e-09] [-4.07159891e-10 2.35073873e-10 2.39070029e-09] [ 4.07159891e-10 2.35073873e-10 2.39070029e-09] [ 6.68919572e-26 -4.70147745e-10 2.39070029e-09] [ 4.07159891e-10 -2.35073873e-10 -2.39070029e-09] [-1.51931690e-26 4.70147745e-10 -2.39070029e-09] [-4.07159891e-10 -2.35073873e-10 -2.39070029e-09] [-4.07159891e-10 2.35073873e-10 2.39070029e-09] [ 4.07159891e-10 2.35073873e-10 2.39070029e-09] [ 1.19266513e-27 -4.70147745e-10 2.39070029e-09] [ 4.07159891e-10 -2.35073873e-10 -2.39070029e-09] [ 5.05061231e-26 4.70147745e-10 -2.39070029e-09] [-4.07159891e-10 -2.35073873e-10 -2.39070029e-09] [-4.07159891e-10 2.35073873e-10 2.39070029e-09] [ 4.07159891e-10 2.35073873e-10 2.39070029e-09] [-1.53903700e-25 -4.70147745e-10 2.39070029e-09] [-2.78440976e-09 6.06545870e-09 -1.42016074e-09] [-3.86063644e-09 -5.44409894e-09 -1.42016074e-09] [ 6.64504620e-09 -6.21359767e-10 -1.42016074e-09] [ 6.64504620e-09 6.21359767e-10 1.42016074e-09] [-2.78440976e-09 -6.06545870e-09 1.42016074e-09] [-3.86063644e-09 5.44409894e-09 1.42016074e-09] [-2.78440976e-09 6.06545870e-09 -1.42016074e-09] [-3.86063644e-09 -5.44409894e-09 -1.42016074e-09] [ 6.64504620e-09 -6.21359767e-10 -1.42016074e-09] [ 6.64504620e-09 6.21359767e-10 1.42016074e-09] [-2.78440976e-09 -6.06545870e-09 1.42016074e-09] [-3.86063644e-09 5.44409894e-09 1.42016074e-09] [-2.78440976e-09 6.06545870e-09 -1.42016074e-09] [-3.86063644e-09 -5.44409894e-09 -1.42016074e-09] [ 6.64504620e-09 -6.21359767e-10 -1.42016074e-09] [ 6.64504620e-09 6.21359767e-10 1.42016074e-09] [-2.78440976e-09 -6.06545870e-09 1.42016074e-09] [-3.86063644e-09 5.44409894e-09 1.42016074e-09] [ 2.78440976e-09 -6.06545870e-09 1.42016074e-09] [ 3.86063644e-09 5.44409894e-09 1.42016074e-09] [-6.64504620e-09 6.21359767e-10 1.42016074e-09] [-6.64504620e-09 -6.21359767e-10 -1.42016074e-09] [ 2.78440976e-09 6.06545870e-09 -1.42016074e-09] [ 3.86063644e-09 -5.44409894e-09 -1.42016074e-09] [ 2.78440976e-09 -6.06545870e-09 1.42016074e-09] [ 3.86063644e-09 5.44409894e-09 1.42016074e-09] [-6.64504620e-09 6.21359767e-10 1.42016074e-09] [-6.64504620e-09 -6.21359767e-10 -1.42016074e-09] [ 2.78440976e-09 6.06545870e-09 -1.42016074e-09] [ 3.86063644e-09 -5.44409894e-09 -1.42016074e-09] [ 2.78440976e-09 -6.06545870e-09 1.42016074e-09] [ 3.86063644e-09 5.44409894e-09 1.42016074e-09] [-6.64504620e-09 6.21359767e-10 1.42016074e-09] [-6.64504620e-09 -6.21359767e-10 -1.42016074e-09] [ 2.78440976e-09 6.06545870e-09 -1.42016074e-09] [ 3.86063644e-09 -5.44409894e-09 -1.42016074e-09] [ 2.75120217e-09 -9.23487596e-11 1.85067955e-09] [-1.29562471e-09 2.42878535e-09 1.85067955e-09] [-1.45557746e-09 -2.33643659e-09 1.85067955e-09] [-1.45557746e-09 2.33643659e-09 -1.85067955e-09] [ 2.75120217e-09 9.23487596e-11 -1.85067955e-09] [-1.29562471e-09 -2.42878535e-09 -1.85067955e-09] [ 2.75120217e-09 -9.23487596e-11 1.85067955e-09] [-1.29562471e-09 2.42878535e-09 1.85067955e-09] [-1.45557746e-09 -2.33643659e-09 1.85067955e-09] [-1.45557746e-09 2.33643659e-09 -1.85067955e-09] [ 2.75120217e-09 9.23487596e-11 -1.85067955e-09] [-1.29562471e-09 -2.42878535e-09 -1.85067955e-09] [ 2.75120217e-09 -9.23487596e-11 1.85067955e-09] [-1.29562471e-09 2.42878535e-09 1.85067955e-09] [-1.45557746e-09 -2.33643659e-09 1.85067955e-09] [-1.45557746e-09 2.33643659e-09 -1.85067955e-09] [ 2.75120217e-09 9.23487596e-11 -1.85067955e-09] [-1.29562471e-09 -2.42878535e-09 -1.85067955e-09] [-2.75120217e-09 9.23487596e-11 -1.85067955e-09] [ 1.29562471e-09 -2.42878535e-09 -1.85067955e-09] [ 1.45557746e-09 2.33643659e-09 -1.85067955e-09] [ 1.45557746e-09 -2.33643659e-09 1.85067955e-09] [-2.75120217e-09 -9.23487596e-11 1.85067955e-09] [ 1.29562471e-09 2.42878535e-09 1.85067955e-09] [-2.75120217e-09 9.23487596e-11 -1.85067955e-09] [ 1.29562471e-09 -2.42878535e-09 -1.85067955e-09] [ 1.45557746e-09 2.33643659e-09 -1.85067955e-09] [ 1.45557746e-09 -2.33643659e-09 1.85067955e-09] [-2.75120217e-09 -9.23487596e-11 1.85067955e-09] [ 1.29562471e-09 2.42878535e-09 1.85067955e-09] [-2.75120217e-09 9.23487596e-11 -1.85067955e-09] [ 1.29562471e-09 -2.42878535e-09 -1.85067955e-09] [ 1.45557746e-09 2.33643659e-09 -1.85067955e-09] [ 1.45557746e-09 -2.33643659e-09 1.85067955e-09] [-2.75120217e-09 -9.23487596e-11 1.85067955e-09] [ 1.29562471e-09 2.42878535e-09 1.85067955e-09] [-4.01539282e-10 1.88688945e-10 -1.18271212e-10] [ 3.73602214e-11 -4.42087691e-10 -1.18271212e-10] [ 3.64179060e-10 2.53398746e-10 -1.18271212e-10] [ 3.64179060e-10 -2.53398746e-10 1.18271212e-10] [-4.01539282e-10 -1.88688945e-10 1.18271212e-10] [ 3.73602214e-11 4.42087691e-10 1.18271212e-10] [-4.01539282e-10 1.88688945e-10 -1.18271212e-10] [ 3.73602214e-11 -4.42087691e-10 -1.18271212e-10] [ 3.64179060e-10 2.53398746e-10 -1.18271212e-10] [ 3.64179060e-10 -2.53398746e-10 1.18271212e-10] [-4.01539282e-10 -1.88688945e-10 1.18271212e-10] [ 3.73602214e-11 4.42087691e-10 1.18271212e-10] [-4.01539282e-10 1.88688945e-10 -1.18271212e-10] [ 3.73602214e-11 -4.42087691e-10 -1.18271212e-10] [ 3.64179060e-10 2.53398746e-10 -1.18271212e-10] [ 3.64179060e-10 -2.53398746e-10 1.18271212e-10] [-4.01539282e-10 -1.88688945e-10 1.18271212e-10] [ 3.73602214e-11 4.42087691e-10 1.18271212e-10] [ 4.01539282e-10 -1.88688945e-10 1.18271212e-10] [-3.73602214e-11 4.42087691e-10 1.18271212e-10] [-3.64179060e-10 -2.53398746e-10 1.18271212e-10] [-3.64179060e-10 2.53398746e-10 -1.18271212e-10] [ 4.01539282e-10 1.88688945e-10 -1.18271212e-10] [-3.73602214e-11 -4.42087691e-10 -1.18271212e-10] [ 4.01539282e-10 -1.88688945e-10 1.18271212e-10] [-3.73602214e-11 4.42087691e-10 1.18271212e-10] [-3.64179060e-10 -2.53398746e-10 1.18271212e-10] [-3.64179060e-10 2.53398746e-10 -1.18271212e-10] [ 4.01539282e-10 1.88688945e-10 -1.18271212e-10] [-3.73602214e-11 -4.42087691e-10 -1.18271212e-10] [ 4.01539282e-10 -1.88688945e-10 1.18271212e-10] [-3.73602214e-11 4.42087691e-10 1.18271212e-10] [-3.64179060e-10 -2.53398746e-10 1.18271212e-10] [-3.64179060e-10 2.53398746e-10 -1.18271212e-10] [ 4.01539282e-10 1.88688945e-10 -1.18271212e-10] [-3.73602214e-11 -4.42087691e-10 -1.18271212e-10] [-8.00144442e-10 1.63005029e-09 5.41281872e-10] [-1.01159274e-09 -1.50797056e-09 5.41281872e-10] [ 1.81173718e-09 -1.22079731e-10 5.41281872e-10] [ 1.81173718e-09 1.22079731e-10 -5.41281872e-10] [-8.00144442e-10 -1.63005029e-09 -5.41281872e-10] [-1.01159274e-09 1.50797056e-09 -5.41281872e-10] [-8.00144442e-10 1.63005029e-09 5.41281872e-10] [-1.01159274e-09 -1.50797056e-09 5.41281872e-10] [ 1.81173718e-09 -1.22079731e-10 5.41281872e-10] [ 1.81173718e-09 1.22079731e-10 -5.41281872e-10] [-8.00144442e-10 -1.63005029e-09 -5.41281872e-10] [-1.01159274e-09 1.50797056e-09 -5.41281872e-10] [-8.00144442e-10 1.63005029e-09 5.41281872e-10] [-1.01159274e-09 -1.50797056e-09 5.41281872e-10] [ 1.81173718e-09 -1.22079731e-10 5.41281872e-10] [ 1.81173718e-09 1.22079731e-10 -5.41281872e-10] [-8.00144442e-10 -1.63005029e-09 -5.41281872e-10] [-1.01159274e-09 1.50797056e-09 -5.41281872e-10] [ 8.00144442e-10 -1.63005029e-09 -5.41281872e-10] [ 1.01159274e-09 1.50797056e-09 -5.41281872e-10] [-1.81173718e-09 1.22079731e-10 -5.41281872e-10] [-1.81173718e-09 -1.22079731e-10 5.41281872e-10] [ 8.00144442e-10 1.63005029e-09 5.41281872e-10] [ 1.01159274e-09 -1.50797056e-09 5.41281872e-10] [ 8.00144442e-10 -1.63005029e-09 -5.41281872e-10] [ 1.01159274e-09 1.50797056e-09 -5.41281872e-10] [-1.81173718e-09 1.22079731e-10 -5.41281872e-10] [-1.81173718e-09 -1.22079731e-10 5.41281872e-10] [ 8.00144442e-10 1.63005029e-09 5.41281872e-10] [ 1.01159274e-09 -1.50797056e-09 5.41281872e-10] [ 8.00144442e-10 -1.63005029e-09 -5.41281872e-10] [ 1.01159274e-09 1.50797056e-09 -5.41281872e-10] [-1.81173718e-09 1.22079731e-10 -5.41281872e-10] [-1.81173718e-09 -1.22079731e-10 5.41281872e-10] [ 8.00144442e-10 1.63005029e-09 5.41281872e-10] [ 1.01159274e-09 -1.50797056e-09 5.41281872e-10]] stress = [-1.02983046e-11 -1.02983046e-11 5.75187979e-11 -2.17328203e-45 -7.53951711e-46 3.76012206e-27] energy per atom = -5.259343971006207 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0