element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_167_d3e_f Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.495835', '0.43159045', '0.020579551', '0.68021076', '0.53326218', '0.13879863', '0.97185949', '0.5430304'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.22942045 0. 0.25 ] [0.56978924 0. 0.25 ] [0.71673782 0. 0.25 ] [0.25423579 0.34153244 0.38456284]] spacegroup = 167 cell = [[18.4958, 0, 0], [-9.2479, 16.017832663316, 0], [0, 0, 7.9826]] ========================================= Step Time Energy fmax BFGS: 0 11:33:18 -125.633706 2.2418 BFGS: 1 11:33:18 -128.505325 1.7219 BFGS: 2 11:33:19 -131.682031 0.9769 BFGS: 3 11:33:19 -133.187605 0.8754 BFGS: 4 11:33:19 -133.766063 0.8790 BFGS: 5 11:33:19 -134.782679 0.6162 BFGS: 6 11:33:19 -135.097096 0.6576 BFGS: 7 11:33:19 -135.389057 0.6732 BFGS: 8 11:33:19 -135.624551 0.7093 BFGS: 9 11:33:19 -135.885226 0.7590 BFGS: 10 11:33:19 -136.090716 0.8044 BFGS: 11 11:33:19 -136.232195 0.8412 BFGS: 12 11:33:19 -136.316074 0.8656 BFGS: 13 11:33:19 -136.375106 0.8758 BFGS: 14 11:33:19 -136.435403 0.8768 BFGS: 15 11:33:19 -136.501408 0.8739 BFGS: 16 11:33:19 -136.571907 0.8694 BFGS: 17 11:33:20 -136.645402 0.8643 BFGS: 18 11:33:20 -136.720736 0.8591 BFGS: 19 11:33:20 -136.797056 0.8540 BFGS: 20 11:33:20 -136.873727 0.8492 BFGS: 21 11:33:20 -136.950280 0.8446 BFGS: 22 11:33:20 -137.026362 0.8403 BFGS: 23 11:33:20 -137.101716 0.8363 BFGS: 24 11:33:21 -137.176153 0.8324 BFGS: 25 11:33:21 -137.249539 0.8288 BFGS: 26 11:33:21 -137.321783 0.8253 BFGS: 27 11:33:21 -137.392829 0.8220 BFGS: 28 11:33:21 -137.462629 0.8186 BFGS: 29 11:33:21 -137.531188 0.8153 BFGS: 30 11:33:22 -137.598483 0.8120 BFGS: 31 11:33:22 -137.664520 0.8088 BFGS: 32 11:33:22 -137.729320 0.8056 BFGS: 33 11:33:22 -137.792911 0.8024 BFGS: 34 11:33:22 -137.855325 0.7993 BFGS: 35 11:33:22 -137.916597 0.7961 BFGS: 36 11:33:22 -137.976763 0.7930 BFGS: 37 11:33:22 -138.035860 0.7899 BFGS: 38 11:33:22 -138.093925 0.7867 BFGS: 39 11:33:22 -138.150995 0.7836 BFGS: 40 11:33:22 -138.207104 0.7804 BFGS: 41 11:33:22 -138.262287 0.7773 BFGS: 42 11:33:22 -138.316576 0.7741 BFGS: 43 11:33:22 -138.370002 0.7709 BFGS: 44 11:33:22 -138.422595 0.7677 BFGS: 45 11:33:22 -138.474383 0.7645 BFGS: 46 11:33:22 -138.525393 0.7613 BFGS: 47 11:33:23 -138.575650 0.7581 BFGS: 48 11:33:23 -138.625178 0.7549 BFGS: 49 11:33:23 -138.674000 0.7516 BFGS: 50 11:33:23 -138.722137 0.7484 BFGS: 51 11:33:23 -138.769609 0.7451 BFGS: 52 11:33:23 -138.816436 0.7419 BFGS: 53 11:33:23 -138.862636 0.7386 BFGS: 54 11:33:23 -138.908225 0.7354 BFGS: 55 11:33:23 -138.953222 0.7321 BFGS: 56 11:33:23 -138.997641 0.7289 BFGS: 57 11:33:23 -139.041498 0.7256 BFGS: 58 11:33:23 -139.084807 0.7224 BFGS: 59 11:33:23 -139.127582 0.7191 BFGS: 60 11:33:23 -139.169837 0.7159 BFGS: 61 11:33:24 -139.211585 0.7128 BFGS: 62 11:33:24 -139.252838 0.7096 BFGS: 63 11:33:24 -139.293609 0.7065 BFGS: 64 11:33:24 -139.333910 0.7033 BFGS: 65 11:33:24 -139.373754 0.7002 BFGS: 66 11:33:24 -139.413152 0.6972 BFGS: 67 11:33:24 -139.452114 0.6942 BFGS: 68 11:33:24 -139.490653 0.6911 BFGS: 69 11:33:24 -139.528780 0.6881 BFGS: 70 11:33:24 -139.566505 0.6852 BFGS: 71 11:33:24 -139.603839 0.6822 BFGS: 72 11:33:24 -139.640792 0.6792 BFGS: 73 11:33:25 -139.677373 0.6763 BFGS: 74 11:33:25 -139.713593 0.6734 BFGS: 75 11:33:25 -139.749460 0.6705 BFGS: 76 11:33:25 -139.784984 0.6676 BFGS: 77 11:33:25 -139.820175 0.6647 BFGS: 78 11:33:25 -139.855040 0.6618 BFGS: 79 11:33:25 -139.889590 0.6590 BFGS: 80 11:33:25 -139.923832 0.6562 BFGS: 81 11:33:26 -139.957776 0.6534 BFGS: 82 11:33:26 -139.991429 0.6506 BFGS: 83 11:33:26 -140.024800 0.6479 BFGS: 84 11:33:26 -140.057897 0.6451 BFGS: 85 11:33:26 -140.090727 0.6424 BFGS: 86 11:33:26 -140.123299 0.6397 BFGS: 87 11:33:26 -140.155621 0.6370 BFGS: 88 11:33:26 -140.187699 0.6343 BFGS: 89 11:33:26 -140.219541 0.6317 BFGS: 90 11:33:26 -140.251154 0.6290 BFGS: 91 11:33:27 -140.282545 0.6264 BFGS: 92 11:33:27 -140.313721 0.6238 BFGS: 93 11:33:27 -140.344689 0.6213 BFGS: 94 11:33:27 -140.375455 0.6187 BFGS: 95 11:33:27 -140.406026 0.6162 BFGS: 96 11:33:27 -140.436407 0.6137 BFGS: 97 11:33:27 -140.466605 0.6112 BFGS: 98 11:33:27 -140.496626 0.6087 BFGS: 99 11:33:27 -140.526475 0.6062 BFGS: 100 11:33:28 -140.556158 0.6038 BFGS: 101 11:33:28 -140.585681 0.6013 BFGS: 102 11:33:28 -140.615048 0.5989 BFGS: 103 11:33:28 -140.644264 0.5965 BFGS: 104 11:33:28 -140.673335 0.5941 BFGS: 105 11:33:28 -140.702265 0.5918 BFGS: 106 11:33:28 -140.731059 0.5894 BFGS: 107 11:33:28 -140.759722 0.5871 BFGS: 108 11:33:28 -140.788254 0.5848 BFGS: 109 11:33:28 -140.816663 0.5826 BFGS: 110 11:33:29 -140.844955 0.5803 BFGS: 111 11:33:29 -140.873134 0.5781 BFGS: 112 11:33:29 -140.901203 0.5758 BFGS: 113 11:33:29 -140.929167 0.5736 BFGS: 114 11:33:29 -140.957028 0.5714 BFGS: 115 11:33:29 -140.984789 0.5693 BFGS: 116 11:33:29 -141.012455 0.5671 BFGS: 117 11:33:29 -141.040028 0.5649 BFGS: 118 11:33:29 -141.067511 0.5628 BFGS: 119 11:33:29 -141.094906 0.5607 BFGS: 120 11:33:30 -141.122218 0.5586 BFGS: 121 11:33:30 -141.149447 0.5565 BFGS: 122 11:33:30 -141.176596 0.5544 BFGS: 123 11:33:30 -141.203669 0.5523 BFGS: 124 11:33:30 -141.230666 0.5502 BFGS: 125 11:33:30 -141.257590 0.5482 BFGS: 126 11:33:30 -141.284441 0.5460 BFGS: 127 11:33:30 -141.311234 0.5439 BFGS: 128 11:33:30 -141.337968 0.5418 BFGS: 129 11:33:31 -141.364639 0.5397 BFGS: 130 11:33:31 -141.391250 0.5375 BFGS: 131 11:33:31 -141.417801 0.5354 BFGS: 132 11:33:31 -141.444297 0.5335 BFGS: 133 11:33:31 -141.470721 0.5318 BFGS: 134 11:33:31 -141.497080 0.5302 BFGS: 135 11:33:31 -141.523388 0.5285 BFGS: 136 11:33:31 -141.549645 0.5269 BFGS: 137 11:33:31 -141.575854 0.5253 BFGS: 138 11:33:32 -141.602014 0.5237 BFGS: 139 11:33:32 -141.628129 0.5221 BFGS: 140 11:33:32 -141.654198 0.5206 BFGS: 141 11:33:32 -141.680222 0.5190 BFGS: 142 11:33:32 -141.706202 0.5174 BFGS: 143 11:33:32 -141.732139 0.5159 BFGS: 144 11:33:32 -141.758033 0.5144 BFGS: 145 11:33:32 -141.783885 0.5128 BFGS: 146 11:33:32 -141.809693 0.5112 BFGS: 147 11:33:32 -141.835473 0.5096 BFGS: 148 11:33:33 -141.861213 0.5079 BFGS: 149 11:33:33 -141.886914 0.5063 BFGS: 150 11:33:33 -141.912574 0.5047 BFGS: 151 11:33:33 -141.938192 0.5031 BFGS: 152 11:33:33 -141.963769 0.5015 BFGS: 153 11:33:33 -141.989305 0.4998 BFGS: 154 11:33:33 -142.014798 0.4982 BFGS: 155 11:33:33 -142.040250 0.4966 BFGS: 156 11:33:33 -142.065658 0.4950 BFGS: 157 11:33:33 -142.091025 0.4934 BFGS: 158 11:33:33 -142.116348 0.4918 BFGS: 159 11:33:34 -142.141628 0.4902 BFGS: 160 11:33:34 -142.166864 0.4886 BFGS: 161 11:33:34 -142.192057 0.4870 BFGS: 162 11:33:34 -142.217206 0.4854 BFGS: 163 11:33:34 -142.242311 0.4838 BFGS: 164 11:33:34 -142.267371 0.4821 BFGS: 165 11:33:34 -142.292387 0.4805 BFGS: 166 11:33:34 -142.317358 0.4789 BFGS: 167 11:33:34 -142.342284 0.4773 BFGS: 168 11:33:35 -142.367164 0.4757 BFGS: 169 11:33:35 -142.391998 0.4740 BFGS: 170 11:33:35 -142.416786 0.4724 BFGS: 171 11:33:35 -142.441528 0.4708 BFGS: 172 11:33:35 -142.466222 0.4692 BFGS: 173 11:33:35 -142.490869 0.4675 BFGS: 174 11:33:35 -142.515469 0.4659 BFGS: 175 11:33:35 -142.540021 0.4642 BFGS: 176 11:33:36 -142.564524 0.4626 BFGS: 177 11:33:36 -142.588972 0.4608 BFGS: 178 11:33:36 -142.613405 0.4589 BFGS: 179 11:33:36 -142.637794 0.4570 BFGS: 180 11:33:36 -142.662133 0.4551 BFGS: 181 11:33:36 -142.686421 0.4532 BFGS: 182 11:33:36 -142.710656 0.4513 BFGS: 183 11:33:36 -142.734836 0.4493 BFGS: 184 11:33:37 -142.758962 0.4474 BFGS: 185 11:33:37 -142.783031 0.4455 BFGS: 186 11:33:37 -142.807042 0.4435 BFGS: 187 11:33:37 -142.830995 0.4416 BFGS: 188 11:33:37 -142.854889 0.4396 BFGS: 189 11:33:37 -142.878723 0.4376 BFGS: 190 11:33:37 -142.902496 0.4356 BFGS: 191 11:33:37 -142.926207 0.4337 BFGS: 192 11:33:38 -142.949856 0.4317 BFGS: 193 11:33:38 -142.973442 0.4297 BFGS: 194 11:33:38 -142.996964 0.4277 BFGS: 195 11:33:38 -143.020422 0.4256 BFGS: 196 11:33:38 -143.043815 0.4236 BFGS: 197 11:33:38 -143.067142 0.4216 BFGS: 198 11:33:38 -143.090403 0.4195 BFGS: 199 11:33:38 -143.113598 0.4175 BFGS: 200 11:33:38 -143.136725 0.4154 BFGS: 201 11:33:39 -143.159784 0.4134 BFGS: 202 11:33:39 -143.182774 0.4113 BFGS: 203 11:33:39 -143.205696 0.4092 BFGS: 204 11:33:39 -143.228548 0.4071 BFGS: 205 11:33:39 -143.251329 0.4050 BFGS: 206 11:33:39 -143.274040 0.4029 BFGS: 207 11:33:39 -143.296680 0.4008 BFGS: 208 11:33:39 -143.319248 0.3987 BFGS: 209 11:33:39 -143.341743 0.3966 BFGS: 210 11:33:40 -143.364165 0.3944 BFGS: 211 11:33:40 -143.386514 0.3923 BFGS: 212 11:33:40 -143.408789 0.3901 BFGS: 213 11:33:40 -143.430990 0.3880 BFGS: 214 11:33:40 -143.453115 0.3858 BFGS: 215 11:33:40 -143.475165 0.3836 BFGS: 216 11:33:40 -143.497139 0.3814 BFGS: 217 11:33:40 -143.519036 0.3792 BFGS: 218 11:33:40 -143.540856 0.3770 BFGS: 219 11:33:40 -143.562599 0.3747 BFGS: 220 11:33:40 -143.584263 0.3725 BFGS: 221 11:33:40 -143.605849 0.3703 BFGS: 222 11:33:40 -143.627355 0.3680 BFGS: 223 11:33:41 -143.648782 0.3657 BFGS: 224 11:33:41 -143.670129 0.3635 BFGS: 225 11:33:41 -143.691395 0.3612 BFGS: 226 11:33:41 -143.712580 0.3589 BFGS: 227 11:33:41 -143.733684 0.3566 BFGS: 228 11:33:41 -143.754705 0.3543 BFGS: 229 11:33:41 -143.775644 0.3520 BFGS: 230 11:33:41 -143.796499 0.3496 BFGS: 231 11:33:41 -143.817271 0.3473 BFGS: 232 11:33:41 -143.837960 0.3450 BFGS: 233 11:33:41 -143.858563 0.3426 BFGS: 234 11:33:41 -143.879082 0.3402 BFGS: 235 11:33:41 -143.899515 0.3379 BFGS: 236 11:33:41 -143.919862 0.3355 BFGS: 237 11:33:41 -143.940123 0.3331 BFGS: 238 11:33:41 -143.960285 0.3307 BFGS: 239 11:33:41 -143.980337 0.3283 BFGS: 240 11:33:42 -144.000293 0.3259 BFGS: 241 11:33:42 -144.020152 0.3235 BFGS: 242 11:33:42 -144.039916 0.3210 BFGS: 243 11:33:42 -144.059584 0.3186 BFGS: 244 11:33:42 -144.079156 0.3161 BFGS: 245 11:33:42 -144.098632 0.3137 BFGS: 246 11:33:42 -144.118011 0.3112 BFGS: 247 11:33:42 -144.137294 0.3088 BFGS: 248 11:33:42 -144.156480 0.3063 BFGS: 249 11:33:42 -144.175569 0.3038 BFGS: 250 11:33:42 -144.194561 0.3013 BFGS: 251 11:33:42 -144.213455 0.2988 BFGS: 252 11:33:42 -144.232252 0.2963 BFGS: 253 11:33:42 -144.250950 0.2938 BFGS: 254 11:33:42 -144.269550 0.2913 BFGS: 255 11:33:42 -144.288052 0.2888 BFGS: 256 11:33:42 -144.306454 0.2863 BFGS: 257 11:33:42 -144.324757 0.2837 BFGS: 258 11:33:42 -144.342961 0.2812 BFGS: 259 11:33:43 -144.361065 0.2787 BFGS: 260 11:33:43 -144.379069 0.2761 BFGS: 261 11:33:43 -144.396972 0.2736 BFGS: 262 11:33:43 -144.414775 0.2710 BFGS: 263 11:33:43 -144.432477 0.2685 BFGS: 264 11:33:43 -144.450077 0.2659 BFGS: 265 11:33:43 -144.467576 0.2633 BFGS: 266 11:33:43 -144.484973 0.2608 BFGS: 267 11:33:43 -144.502268 0.2582 BFGS: 268 11:33:43 -144.519460 0.2556 BFGS: 269 11:33:43 -144.536550 0.2530 BFGS: 270 11:33:43 -144.553537 0.2504 BFGS: 271 11:33:43 -144.570420 0.2479 BFGS: 272 11:33:43 -144.587200 0.2453 BFGS: 273 11:33:43 -144.603876 0.2427 BFGS: 274 11:33:43 -144.620447 0.2401 BFGS: 275 11:33:43 -144.636915 0.2375 BFGS: 276 11:33:43 -144.653277 0.2349 BFGS: 277 11:33:43 -144.669535 0.2323 BFGS: 278 11:33:43 -144.685687 0.2297 BFGS: 279 11:33:43 -144.701734 0.2271 BFGS: 280 11:33:43 -144.717676 0.2245 BFGS: 281 11:33:44 -144.733511 0.2219 BFGS: 282 11:33:44 -144.749240 0.2193 BFGS: 283 11:33:44 -144.764863 0.2167 BFGS: 284 11:33:44 -144.780379 0.2141 BFGS: 285 11:33:44 -144.795788 0.2115 BFGS: 286 11:33:44 -144.811090 0.2090 BFGS: 287 11:33:44 -144.826284 0.2064 BFGS: 288 11:33:44 -144.841371 0.2038 BFGS: 289 11:33:44 -144.856351 0.2012 BFGS: 290 11:33:44 -144.871222 0.1986 BFGS: 291 11:33:44 -144.885986 0.1960 BFGS: 292 11:33:44 -144.900642 0.1935 BFGS: 293 11:33:44 -144.915189 0.1909 BFGS: 294 11:33:44 -144.929628 0.1906 BFGS: 295 11:33:44 -144.943958 0.1916 BFGS: 296 11:33:44 -144.958180 0.1926 BFGS: 297 11:33:44 -144.972293 0.1936 BFGS: 298 11:33:44 -144.986297 0.1946 BFGS: 299 11:33:44 -145.000190 0.1956 BFGS: 300 11:33:44 -145.013987 0.1966 BFGS: 301 11:33:44 -145.027680 0.1975 BFGS: 302 11:33:44 -145.041270 0.1985 BFGS: 303 11:33:45 -145.054756 0.1994 BFGS: 304 11:33:45 -145.068138 0.2004 BFGS: 305 11:33:45 -145.081416 0.2013 BFGS: 306 11:33:45 -145.094591 0.2023 BFGS: 307 11:33:45 -145.107663 0.2032 BFGS: 308 11:33:45 -145.120632 0.2041 BFGS: 309 11:33:45 -145.133498 0.2050 BFGS: 310 11:33:45 -145.146263 0.2059 BFGS: 311 11:33:45 -145.158926 0.2068 BFGS: 312 11:33:45 -145.171488 0.2077 BFGS: 313 11:33:46 -145.183951 0.2086 BFGS: 314 11:33:46 -145.196314 0.2095 BFGS: 315 11:33:46 -145.208579 0.2103 BFGS: 316 11:33:46 -145.220747 0.2112 BFGS: 317 11:33:46 -145.232819 0.2120 BFGS: 318 11:33:46 -145.244797 0.2128 BFGS: 319 11:33:46 -145.256683 0.2137 BFGS: 320 11:33:46 -145.268478 0.2145 BFGS: 321 11:33:47 -145.280184 0.2153 BFGS: 322 11:33:47 -145.291804 0.2161 BFGS: 323 11:33:47 -145.303341 0.2168 BFGS: 324 11:33:47 -145.314797 0.2176 BFGS: 325 11:33:47 -145.326177 0.2183 BFGS: 326 11:33:47 -145.337484 0.2191 BFGS: 327 11:33:47 -145.348722 0.2198 BFGS: 328 11:33:47 -145.359896 0.2205 BFGS: 329 11:33:48 -145.371013 0.2212 BFGS: 330 11:33:48 -145.382078 0.2219 BFGS: 331 11:33:48 -145.393100 0.2226 BFGS: 332 11:33:48 -145.404087 0.2232 BFGS: 333 11:33:48 -145.415050 0.2238 BFGS: 334 11:33:48 -145.425999 0.2244 BFGS: 335 11:33:48 -145.436949 0.2250 BFGS: 336 11:33:48 -145.447917 0.2256 BFGS: 337 11:33:48 -145.458921 0.2261 BFGS: 338 11:33:49 -145.469987 0.2266 BFGS: 339 11:33:49 -145.481142 0.2270 BFGS: 340 11:33:49 -145.492423 0.2275 BFGS: 341 11:33:49 -145.503877 0.2278 BFGS: 342 11:33:49 -145.515563 0.2280 BFGS: 343 11:33:49 -145.527550 0.2282 BFGS: 344 11:33:49 -145.539941 0.2283 BFGS: 345 11:33:49 -145.552887 0.2282 BFGS: 346 11:33:50 -145.566619 0.2280 BFGS: 347 11:33:50 -145.581523 0.2276 BFGS: 348 11:33:50 -145.598338 0.2268 BFGS: 349 11:33:50 -145.612315 0.2257 BFGS: 350 11:33:50 -145.624513 0.2243 BFGS: 351 11:33:50 -145.635847 0.2228 BFGS: 352 11:33:50 -145.646856 0.2210 BFGS: 353 11:33:50 -145.657820 0.2191 BFGS: 354 11:33:50 -145.668862 0.2169 BFGS: 355 11:33:50 -145.680014 0.2146 BFGS: 356 11:33:51 -145.691262 0.2121 BFGS: 357 11:33:51 -145.701427 0.2098 BFGS: 358 11:33:51 -145.710833 0.2076 BFGS: 359 11:33:51 -145.719686 0.2054 BFGS: 360 11:33:51 -145.728112 0.2033 BFGS: 361 11:33:51 -145.736197 0.2012 BFGS: 362 11:33:51 -145.743999 0.1991 BFGS: 363 11:33:51 -145.751564 0.1971 BFGS: 364 11:33:51 -145.758927 0.1950 BFGS: 365 11:33:52 -145.766117 0.1930 BFGS: 366 11:33:52 -145.773159 0.1909 BFGS: 367 11:33:52 -145.780075 0.1889 BFGS: 368 11:33:52 -145.786888 0.1868 BFGS: 369 11:33:52 -145.793616 0.1847 BFGS: 370 11:33:52 -145.800280 0.1825 BFGS: 371 11:33:52 -145.806906 0.1804 BFGS: 372 11:33:52 -145.813517 0.1782 BFGS: 373 11:33:52 -145.820140 0.1759 BFGS: 374 11:33:53 -145.826803 0.1755 BFGS: 375 11:33:53 -145.833538 0.1796 BFGS: 376 11:33:53 -145.840380 0.1837 BFGS: 377 11:33:53 -145.847368 0.1878 BFGS: 378 11:33:53 -145.854546 0.1920 BFGS: 379 11:33:53 -145.861964 0.1962 BFGS: 380 11:33:53 -145.869677 0.2005 BFGS: 381 11:33:53 -145.877751 0.2049 BFGS: 382 11:33:53 -145.886260 0.2093 BFGS: 383 11:33:53 -145.895043 0.2137 BFGS: 384 11:33:53 -145.903872 0.2180 BFGS: 385 11:33:53 -145.912799 0.2220 BFGS: 386 11:33:53 -145.921868 0.2259 BFGS: 387 11:33:53 -145.931115 0.2296 BFGS: 388 11:33:53 -145.940575 0.2332 BFGS: 389 11:33:53 -145.950272 0.2365 BFGS: 390 11:33:54 -145.960230 0.2397 BFGS: 391 11:33:54 -145.970463 0.2428 BFGS: 392 11:33:54 -145.980986 0.2457 BFGS: 393 11:33:54 -145.991807 0.2484 BFGS: 394 11:33:54 -146.002933 0.2511 BFGS: 395 11:33:54 -146.014366 0.2535 BFGS: 396 11:33:54 -146.026107 0.2559 BFGS: 397 11:33:54 -146.038158 0.2581 BFGS: 398 11:33:54 -146.050515 0.2602 BFGS: 399 11:33:55 -146.063175 0.2622 BFGS: 400 11:33:55 -146.076136 0.2641 BFGS: 401 11:33:55 -146.089392 0.2659 BFGS: 402 11:33:55 -146.102939 0.2676 BFGS: 403 11:33:55 -146.116770 0.2692 BFGS: 404 11:33:55 -146.130881 0.2707 BFGS: 405 11:33:55 -146.145264 0.2721 BFGS: 406 11:33:55 -146.159915 0.2734 BFGS: 407 11:33:55 -146.174826 0.2746 BFGS: 408 11:33:56 -146.189992 0.2758 BFGS: 409 11:33:56 -146.205406 0.2769 BFGS: 410 11:33:56 -146.221062 0.2779 BFGS: 411 11:33:56 -146.236960 0.2788 BFGS: 412 11:33:56 -146.253059 0.2797 BFGS: 413 11:33:56 -146.269344 0.2805 BFGS: 414 11:33:56 -146.285811 0.2813 BFGS: 415 11:33:56 -146.302458 0.2819 BFGS: 416 11:33:56 -146.319282 0.2826 BFGS: 417 11:33:57 -146.336280 0.2832 BFGS: 418 11:33:57 -146.353447 0.2837 BFGS: 419 11:33:57 -146.370780 0.2842 BFGS: 420 11:33:57 -146.388275 0.2846 BFGS: 421 11:33:57 -146.405926 0.2850 BFGS: 422 11:33:57 -146.423731 0.2853 BFGS: 423 11:33:57 -146.441683 0.2856 BFGS: 424 11:33:58 -146.459779 0.2858 BFGS: 425 11:33:58 -146.478013 0.2860 BFGS: 426 11:33:58 -146.496381 0.2862 BFGS: 427 11:33:58 -146.514878 0.2862 BFGS: 428 11:33:58 -146.533498 0.2863 BFGS: 429 11:33:58 -146.552238 0.2863 BFGS: 430 11:33:58 -146.571093 0.2862 BFGS: 431 11:33:58 -146.590056 0.2862 BFGS: 432 11:33:58 -146.609124 0.2860 BFGS: 433 11:33:59 -146.628292 0.2858 BFGS: 434 11:33:59 -146.647555 0.2856 BFGS: 435 11:33:59 -146.666907 0.2854 BFGS: 436 11:33:59 -146.686345 0.2851 BFGS: 437 11:33:59 -146.705863 0.2847 BFGS: 438 11:33:59 -146.725457 0.2843 BFGS: 439 11:33:59 -146.745122 0.2839 BFGS: 440 11:33:59 -146.764852 0.2835 BFGS: 441 11:33:59 -146.784645 0.2830 BFGS: 442 11:34:00 -146.804252 0.2824 BFGS: 443 11:34:00 -146.823656 0.2819 BFGS: 444 11:34:00 -146.842862 0.2813 BFGS: 445 11:34:00 -146.861880 0.2807 BFGS: 446 11:34:00 -146.880714 0.2800 BFGS: 447 11:34:00 -146.899372 0.2793 BFGS: 448 11:34:00 -146.917859 0.2786 BFGS: 449 11:34:00 -146.936180 0.2779 BFGS: 450 11:34:00 -146.954340 0.2772 BFGS: 451 11:34:01 -146.972343 0.2764 BFGS: 452 11:34:01 -146.990195 0.2756 BFGS: 453 11:34:01 -147.007898 0.2748 BFGS: 454 11:34:01 -147.025457 0.2740 BFGS: 455 11:34:01 -147.042875 0.2731 BFGS: 456 11:34:01 -147.060155 0.2723 BFGS: 457 11:34:01 -147.077300 0.2714 BFGS: 458 11:34:01 -147.094314 0.2705 BFGS: 459 11:34:01 -147.111198 0.2695 BFGS: 460 11:34:02 -147.127955 0.2686 BFGS: 461 11:34:02 -147.144587 0.2676 BFGS: 462 11:34:02 -147.161097 0.2666 BFGS: 463 11:34:02 -147.177487 0.2656 BFGS: 464 11:34:02 -147.193758 0.2646 BFGS: 465 11:34:02 -147.209912 0.2636 BFGS: 466 11:34:02 -147.225952 0.2626 BFGS: 467 11:34:03 -147.241878 0.2615 BFGS: 468 11:34:03 -147.257691 0.2604 BFGS: 469 11:34:03 -147.273394 0.2594 BFGS: 470 11:34:03 -147.288988 0.2583 BFGS: 471 11:34:03 -147.304474 0.2572 BFGS: 472 11:34:03 -147.319852 0.2560 BFGS: 473 11:34:03 -147.335125 0.2549 BFGS: 474 11:34:03 -147.350293 0.2538 BFGS: 475 11:34:04 -147.365356 0.2526 BFGS: 476 11:34:04 -147.380317 0.2514 BFGS: 477 11:34:04 -147.395175 0.2502 BFGS: 478 11:34:04 -147.409932 0.2490 BFGS: 479 11:34:04 -147.424588 0.2478 BFGS: 480 11:34:05 -147.439143 0.2466 BFGS: 481 11:34:05 -147.453600 0.2454 BFGS: 482 11:34:05 -147.467957 0.2442 BFGS: 483 11:34:05 -147.482216 0.2429 BFGS: 484 11:34:06 -147.496377 0.2417 BFGS: 485 11:34:06 -147.510441 0.2404 BFGS: 486 11:34:06 -147.524408 0.2391 BFGS: 487 11:34:06 -147.538278 0.2378 BFGS: 488 11:34:07 -147.552053 0.2365 BFGS: 489 11:34:07 -147.565732 0.2352 BFGS: 490 11:34:07 -147.579315 0.2339 BFGS: 491 11:34:07 -147.592803 0.2326 BFGS: 492 11:34:08 -147.606196 0.2313 BFGS: 493 11:34:08 -147.619495 0.2299 BFGS: 494 11:34:08 -147.632700 0.2286 BFGS: 495 11:34:08 -147.645810 0.2272 BFGS: 496 11:34:08 -147.658827 0.2259 BFGS: 497 11:34:08 -147.671750 0.2245 BFGS: 498 11:34:08 -147.684579 0.2231 BFGS: 499 11:34:08 -147.697315 0.2217 BFGS: 500 11:34:09 -147.709958 0.2203 BFGS: 501 11:34:09 -147.722508 0.2189 BFGS: 502 11:34:09 -147.734964 0.2175 BFGS: 503 11:34:09 -147.747328 0.2161 BFGS: 504 11:34:09 -147.759599 0.2147 BFGS: 505 11:34:09 -147.771777 0.2133 BFGS: 506 11:34:09 -147.783863 0.2118 BFGS: 507 11:34:10 -147.795856 0.2104 BFGS: 508 11:34:10 -147.807756 0.2089 BFGS: 509 11:34:10 -147.819564 0.2075 BFGS: 510 11:34:10 -147.831279 0.2060 BFGS: 511 11:34:10 -147.842901 0.2046 BFGS: 512 11:34:10 -147.854431 0.2031 BFGS: 513 11:34:11 -147.865869 0.2016 BFGS: 514 11:34:11 -147.877214 0.2001 BFGS: 515 11:34:11 -147.888466 0.1986 BFGS: 516 11:34:11 -147.899626 0.1971 BFGS: 517 11:34:11 -147.910693 0.1956 BFGS: 518 11:34:11 -147.921667 0.1941 BFGS: 519 11:34:11 -147.932548 0.1926 BFGS: 520 11:34:11 -147.943337 0.1911 BFGS: 521 11:34:12 -147.954033 0.1896 BFGS: 522 11:34:12 -147.964636 0.1881 BFGS: 523 11:34:12 -147.975146 0.1865 BFGS: 524 11:34:12 -147.985563 0.1850 BFGS: 525 11:34:12 -147.995887 0.1834 BFGS: 526 11:34:12 -148.006118 0.1819 BFGS: 527 11:34:12 -148.016256 0.1803 BFGS: 528 11:34:12 -148.026300 0.1788 BFGS: 529 11:34:12 -148.036251 0.1772 BFGS: 530 11:34:12 -148.046108 0.1757 BFGS: 531 11:34:13 -148.055871 0.1741 BFGS: 532 11:34:13 -148.065541 0.1725 BFGS: 533 11:34:13 -148.075118 0.1709 BFGS: 534 11:34:13 -148.084600 0.1693 BFGS: 535 11:34:13 -148.093988 0.1677 BFGS: 536 11:34:13 -148.103283 0.1662 BFGS: 537 11:34:13 -148.112482 0.1646 BFGS: 538 11:34:14 -148.121587 0.1629 BFGS: 539 11:34:14 -148.130594 0.1613 BFGS: 540 11:34:14 -148.139505 0.1597 BFGS: 541 11:34:14 -148.148319 0.1581 BFGS: 542 11:34:14 -148.157036 0.1565 BFGS: 543 11:34:14 -148.165656 0.1548 BFGS: 544 11:34:14 -148.174178 0.1532 BFGS: 545 11:34:14 -148.182603 0.1515 BFGS: 546 11:34:15 -148.190930 0.1499 BFGS: 547 11:34:15 -148.199157 0.1482 BFGS: 548 11:34:15 -148.207284 0.1466 BFGS: 549 11:34:15 -148.215311 0.1449 BFGS: 550 11:34:15 -148.223237 0.1433 BFGS: 551 11:34:15 -148.231062 0.1416 BFGS: 552 11:34:15 -148.238787 0.1399 BFGS: 553 11:34:16 -148.246411 0.1382 BFGS: 554 11:34:16 -148.253934 0.1365 BFGS: 555 11:34:16 -148.261357 0.1348 BFGS: 556 11:34:16 -148.268678 0.1331 BFGS: 557 11:34:16 -148.275899 0.1314 BFGS: 558 11:34:16 -148.283020 0.1297 BFGS: 559 11:34:16 -148.290039 0.1280 BFGS: 560 11:34:17 -148.296958 0.1263 BFGS: 561 11:34:17 -148.303776 0.1245 BFGS: 562 11:34:17 -148.310493 0.1228 BFGS: 563 11:34:17 -148.317110 0.1211 BFGS: 564 11:34:17 -148.323626 0.1193 BFGS: 565 11:34:17 -148.330041 0.1176 BFGS: 566 11:34:18 -148.336355 0.1158 BFGS: 567 11:34:18 -148.342568 0.1141 BFGS: 568 11:34:18 -148.348681 0.1123 BFGS: 569 11:34:18 -148.354692 0.1106 BFGS: 570 11:34:18 -148.360603 0.1088 BFGS: 571 11:34:18 -148.366413 0.1071 BFGS: 572 11:34:19 -148.372122 0.1053 BFGS: 573 11:34:19 -148.377729 0.1035 BFGS: 574 11:34:19 -148.383236 0.1017 BFGS: 575 11:34:19 -148.388642 0.1000 BFGS: 576 11:34:19 -148.393947 0.0982 BFGS: 577 11:34:19 -148.399150 0.0964 BFGS: 578 11:34:20 -148.404253 0.0946 BFGS: 579 11:34:20 -148.409254 0.0928 BFGS: 580 11:34:20 -148.414155 0.0910 BFGS: 581 11:34:20 -148.418954 0.0892 BFGS: 582 11:34:20 -148.423652 0.0874 BFGS: 583 11:34:20 -148.428249 0.0856 BFGS: 584 11:34:21 -148.432745 0.0838 BFGS: 585 11:34:21 -148.437139 0.0820 BFGS: 586 11:34:21 -148.441433 0.0802 BFGS: 587 11:34:21 -148.445625 0.0784 BFGS: 588 11:34:21 -148.449716 0.0766 BFGS: 589 11:34:22 -148.453706 0.0747 BFGS: 590 11:34:22 -148.457594 0.0729 BFGS: 591 11:34:22 -148.461382 0.0711 BFGS: 592 11:34:22 -148.465066 0.0693 BFGS: 593 11:34:22 -148.468648 0.0674 BFGS: 594 11:34:23 -148.472128 0.0656 BFGS: 595 11:34:23 -148.475505 0.0638 BFGS: 596 11:34:23 -148.478780 0.0619 BFGS: 597 11:34:23 -148.481952 0.0601 BFGS: 598 11:34:23 -148.485022 0.0583 BFGS: 599 11:34:24 -148.487990 0.0564 BFGS: 600 11:34:24 -148.490853 0.0546 BFGS: 601 11:34:24 -148.493610 0.0527 BFGS: 602 11:34:24 -148.496260 0.0509 BFGS: 603 11:34:24 -148.498804 0.0490 BFGS: 604 11:34:24 -148.501243 0.0471 BFGS: 605 11:34:25 -148.503577 0.0452 BFGS: 606 11:34:25 -148.505806 0.0433 BFGS: 607 11:34:25 -148.507929 0.0414 BFGS: 608 11:34:25 -148.509948 0.0395 BFGS: 609 11:34:25 -148.511863 0.0376 BFGS: 610 11:34:26 -148.513673 0.0357 BFGS: 611 11:34:26 -148.515380 0.0338 BFGS: 612 11:34:26 -148.516983 0.0318 BFGS: 613 11:34:26 -148.518482 0.0299 BFGS: 614 11:34:26 -148.519878 0.0280 BFGS: 615 11:34:26 -148.521170 0.0260 BFGS: 616 11:34:27 -148.522360 0.0240 BFGS: 617 11:34:27 -148.523448 0.0221 BFGS: 618 11:34:27 -148.524432 0.0201 BFGS: 619 11:34:27 -148.525315 0.0181 BFGS: 620 11:34:28 -148.526097 0.0162 BFGS: 621 11:34:28 -148.526776 0.0142 BFGS: 622 11:34:28 -148.527355 0.0122 BFGS: 623 11:34:28 -148.527834 0.0101 BFGS: 624 11:34:28 -148.528212 0.0081 BFGS: 625 11:34:29 -148.528491 0.0061 BFGS: 626 11:34:29 -148.528672 0.0040 BFGS: 627 11:34:29 -148.528758 0.0019 BFGS: 628 11:34:29 -148.528773 0.0018 BFGS: 629 11:34:30 -148.528788 0.0016 BFGS: 630 11:34:30 -148.528824 0.0010 BFGS: 631 11:34:30 -148.528856 0.0010 BFGS: 632 11:34:30 -148.528871 0.0010 BFGS: 633 11:34:31 -148.528873 0.0010 BFGS: 634 11:34:31 -148.528874 0.0009 BFGS: 635 11:34:31 -148.528875 0.0008 BFGS: 636 11:34:31 -148.528876 0.0005 BFGS: 637 11:34:31 -148.528877 0.0005 BFGS: 638 11:34:32 -148.528877 0.0005 BFGS: 639 11:34:32 -148.528878 0.0004 BFGS: 640 11:34:32 -148.528878 0.0002 BFGS: 641 11:34:32 -148.528879 0.0001 BFGS: 642 11:34:32 -148.528879 0.0001 BFGS: 643 11:34:33 -148.528879 0.0001 BFGS: 644 11:34:33 -148.528879 0.0000 BFGS: 645 11:34:33 -148.528879 0.0000 BFGS: 646 11:34:33 -148.528879 0.0000 BFGS: 647 11:34:33 -148.528879 0.0000 BFGS: 648 11:34:33 -148.528879 0.0000 BFGS: 649 11:34:34 -148.528879 0.0000 BFGS: 650 11:34:34 -148.528879 0.0000 BFGS: 651 11:34:34 -148.528879 0.0000 BFGS: 652 11:34:34 -148.528879 0.0000 BFGS: 653 11:34:34 -148.528879 0.0000 Minimization converged after 653 steps. Maximum force component: 5.587704997473298e-09 eV/Angstrom Maximum stress component: 3.5266811506872936e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 2.26483701e-31 0.00000000e+00] [2.48827861e-16 5.00000000e-01 1.66896453e-16] [5.00000000e-01 5.00000000e-01 1.66896453e-16] [1.99062289e-16 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [2.43821583e-01 0.00000000e+00 2.50000000e-01] [1.00000000e+00 2.43821583e-01 2.50000000e-01] [7.56178417e-01 7.56178417e-01 2.50000000e-01] [9.10488249e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 5.77154916e-01 5.83333333e-01] [4.22845084e-01 8.95117505e-02 5.83333333e-01] [5.77154916e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 9.10488249e-01 9.16666667e-01] [8.95117505e-02 4.22845084e-01 9.16666667e-01] [7.56178417e-01 1.00000000e+00 7.50000000e-01] [9.95311445e-17 7.56178417e-01 7.50000000e-01] [2.43821583e-01 2.43821583e-01 7.50000000e-01] [4.22845084e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 8.95117505e-02 8.33333333e-02] [9.10488249e-01 5.77154916e-01 8.33333333e-02] [8.95117505e-02 6.66666667e-01 4.16666667e-01] [3.33333333e-01 4.22845084e-01 4.16666667e-01] [5.77154916e-01 9.10488249e-01 4.16666667e-01] [5.42588666e-01 0.00000000e+00 2.50000000e-01] [1.00000000e+00 5.42588666e-01 2.50000000e-01] [4.57411334e-01 4.57411334e-01 2.50000000e-01] [2.09255333e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 8.75922000e-01 5.83333333e-01] [1.24078000e-01 7.90744667e-01 5.83333333e-01] [8.75922000e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 2.09255333e-01 9.16666667e-01] [7.90744667e-01 1.24078000e-01 9.16666667e-01] [4.57411334e-01 1.00000000e+00 7.50000000e-01] [0.00000000e+00 4.57411334e-01 7.50000000e-01] [5.42588666e-01 5.42588666e-01 7.50000000e-01] [1.24078000e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 7.90744667e-01 8.33333333e-02] [2.09255333e-01 8.75922000e-01 8.33333333e-02] [7.90744667e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 1.24078000e-01 4.16666667e-01] [8.75922000e-01 2.09255333e-01 4.16666667e-01] [7.21973904e-01 0.00000000e+00 2.50000000e-01] [1.00000000e+00 7.21973904e-01 2.50000000e-01] [2.78026096e-01 2.78026096e-01 2.50000000e-01] [3.88640571e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 5.53072377e-02 5.83333333e-01] [9.44692762e-01 6.11359429e-01 5.83333333e-01] [5.53072377e-02 6.66666667e-01 9.16666667e-01] [3.33333333e-01 3.88640571e-01 9.16666667e-01] [6.11359429e-01 9.44692762e-01 9.16666667e-01] [2.78026096e-01 1.00000000e+00 7.50000000e-01] [9.70428659e-16 2.78026096e-01 7.50000000e-01] [7.21973904e-01 7.21973904e-01 7.50000000e-01] [9.44692762e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 6.11359429e-01 8.33333333e-02] [3.88640571e-01 5.53072377e-02 8.33333333e-02] [6.11359429e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.44692762e-01 4.16666667e-01] [5.53072377e-02 3.88640571e-01 4.16666667e-01] [2.39319870e-01 3.46088253e-01 4.33565463e-01] [6.53911747e-01 8.93231617e-01 4.33565463e-01] [1.06768383e-01 7.60680130e-01 4.33565463e-01] [3.46088253e-01 2.39319870e-01 6.64345374e-02] [8.93231617e-01 6.53911747e-01 6.64345374e-02] [7.60680130e-01 1.06768383e-01 6.64345374e-02] [9.05986537e-01 6.79421586e-01 7.66898796e-01] [3.20578414e-01 2.26564950e-01 7.66898796e-01] [7.73435050e-01 9.40134635e-02 7.66898796e-01] [1.27549197e-02 5.72653203e-01 3.99767871e-01] [5.59898283e-01 9.87245080e-01 3.99767871e-01] [4.27346797e-01 4.40101717e-01 3.99767871e-01] [5.72653203e-01 1.27549197e-02 1.00232129e-01] [9.87245080e-01 5.59898283e-01 1.00232129e-01] [4.40101717e-01 4.27346797e-01 1.00232129e-01] [6.79421586e-01 9.05986537e-01 7.33101204e-01] [2.26564950e-01 3.20578414e-01 7.33101204e-01] [9.40134635e-02 7.73435050e-01 7.33101204e-01] [7.60680130e-01 6.53911747e-01 5.66434537e-01] [3.46088253e-01 1.06768383e-01 5.66434537e-01] [8.93231617e-01 2.39319870e-01 5.66434537e-01] [6.53911747e-01 7.60680130e-01 9.33565463e-01] [1.06768383e-01 3.46088253e-01 9.33565463e-01] [2.39319870e-01 8.93231617e-01 9.33565463e-01] [4.27346797e-01 9.87245080e-01 8.99767871e-01] [1.27549197e-02 4.40101717e-01 8.99767871e-01] [5.59898283e-01 5.72653203e-01 8.99767871e-01] [3.20578414e-01 9.40134635e-02 2.66898796e-01] [7.73435050e-01 6.79421586e-01 2.66898796e-01] [9.05986537e-01 2.26564950e-01 2.66898796e-01] [9.40134635e-02 3.20578414e-01 2.33101204e-01] [6.79421586e-01 7.73435050e-01 2.33101204e-01] [2.26564950e-01 9.05986537e-01 2.33101204e-01] [9.87245080e-01 4.27346797e-01 6.00232129e-01] [4.40101717e-01 1.27549197e-02 6.00232129e-01] [5.72653203e-01 5.59898283e-01 6.00232129e-01]] cellpar = Cell([[17.847246187889617, -1.057738317603283e-16, 4.57521982292707e-16], [-8.92362309394481, 15.45616858630717, 8.152790976220252e-16], [1.931832412225403e-15, 3.5494385734084867e-15, 9.892410659998264]]) forces = [[ 6.35510181e-31 -8.46719940e-32 -4.33540890e-30] [-9.77707971e-31 2.03212786e-30 1.73416356e-30] [-3.91083188e-31 -6.77375952e-31 1.73416356e-30] [ 3.91083188e-31 -6.77375952e-31 3.46832712e-30] [ 4.88853986e-32 8.46719940e-32 5.41926113e-31] [ 2.59092612e-30 -1.52409589e-30 -3.46832712e-30] [ 2.34649913e-30 -6.36131990e-46 -1.73416356e-30] [ 1.38101251e-30 -2.03212786e-30 1.95093401e-30] [ 4.69299826e-30 -6.77375952e-31 7.45513790e-47] [ 1.36879116e-30 -2.37081583e-30 3.46832712e-30] [-1.41767656e-30 8.46719940e-32 2.16770445e-30] [ 2.73758232e-30 -2.03212786e-30 1.73416356e-30] [ 7.82166377e-31 -1.56019856e-45 -4.33540890e-30] [-9.77707971e-31 2.03212786e-30 1.73416356e-30] [-3.91083188e-31 -6.77375952e-31 1.73416356e-30] [ 3.91083188e-31 -6.77375952e-31 3.46832712e-30] [ 8.46637259e-47 1.55556296e-46 4.33540890e-31] [ 2.34649913e-30 -1.35475190e-30 -3.46832712e-30] [ 7.03668152e-10 -4.17037317e-27 1.80378933e-26] [-3.51834076e-10 6.09394495e-10 3.21447420e-26] [-3.51834076e-10 -6.09394495e-10 -5.01837191e-26] [ 7.03668152e-10 -4.17376005e-27 1.80386249e-26] [-3.51834076e-10 6.09394495e-10 3.21442272e-26] [-3.51834076e-10 -6.09394495e-10 -5.01828520e-26] [ 7.03668152e-10 -4.17172792e-27 1.80377578e-26] [-3.51834076e-10 6.09394495e-10 3.21446607e-26] [-3.51834076e-10 -6.09394495e-10 -5.01837259e-26] [-7.03668152e-10 4.17172792e-27 -1.80379746e-26] [ 3.51834076e-10 -6.09394495e-10 -3.21444981e-26] [ 3.51834076e-10 6.09394495e-10 5.01835553e-26] [-7.03668152e-10 4.17037317e-27 -1.80392752e-26] [ 3.51834076e-10 -6.09394495e-10 -3.21430891e-26] [ 3.51834076e-10 6.09394495e-10 5.01847217e-26] [-7.03668152e-10 4.17172792e-27 -1.80385978e-26] [ 3.51834076e-10 -6.09394495e-10 -3.21444439e-26] [ 3.51834076e-10 6.09394495e-10 5.01833940e-26] [-4.55446210e-10 2.69959494e-27 -1.16690602e-26] [ 2.27723105e-10 -3.94427988e-10 -2.08093326e-26] [ 2.27723105e-10 3.94427988e-10 3.24837037e-26] [-4.55446210e-10 2.69891756e-27 -1.16694937e-26] [ 2.27723105e-10 -3.94427988e-10 -2.08078152e-26] [ 2.27723105e-10 3.94427988e-10 3.24859798e-26] [-4.55446210e-10 2.69857887e-27 -1.16772975e-26] [ 2.27723105e-10 -3.94427988e-10 -2.08086823e-26] [ 2.27723105e-10 3.94427988e-10 3.24859798e-26] [ 4.55446210e-10 -2.70061100e-27 1.16790316e-26] [-2.27723105e-10 3.94427988e-10 2.08104164e-26] [-2.27723105e-10 -3.94427988e-10 -3.24885810e-26] [ 4.55446210e-10 -2.69874822e-27 1.16798987e-26] [-2.27723105e-10 3.94427988e-10 2.08086823e-26] [-2.27723105e-10 -3.94427988e-10 -3.24881475e-26] [ 4.55446210e-10 -2.69993363e-27 1.16788149e-26] [-2.27723105e-10 3.94427988e-10 2.08108500e-26] [-2.27723105e-10 -3.94427988e-10 -3.24885268e-26] [ 6.61861270e-11 -3.92005955e-28 1.69662910e-27] [-3.30930635e-11 5.73188674e-11 3.02355331e-27] [-3.30930635e-11 -5.73188674e-11 -4.71993854e-27] [ 6.61861270e-11 -3.92259971e-28 1.69649362e-27] [-3.30930635e-11 5.73188674e-11 3.02344831e-27] [-3.30930635e-11 -5.73188674e-11 -4.71993854e-27] [ 6.61861270e-11 -3.92259971e-28 1.69665620e-27] [-3.30930635e-11 5.73188674e-11 3.02322815e-27] [-3.30930635e-11 -5.73188674e-11 -4.72010112e-27] [-6.61861270e-11 3.92005955e-28 -1.69676458e-27] [ 3.30930635e-11 -5.73188674e-11 -3.02344493e-27] [ 3.30930635e-11 5.73188674e-11 4.72026370e-27] [-6.61861270e-11 3.92768003e-28 -1.69662910e-27] [ 3.30930635e-11 -5.73188674e-11 -3.02322815e-27] [ 3.30930635e-11 5.73188674e-11 4.71994236e-27] [-6.61861270e-11 3.91921283e-28 -1.69671039e-27] [ 3.30930635e-11 -5.73188674e-11 -3.02366170e-27] [ 3.30930635e-11 5.73188674e-11 4.72010112e-27] [-4.67292067e-10 -4.71461486e-10 5.58770500e-09] [ 6.41943657e-10 -1.68956058e-10 5.58770500e-09] [-1.74651590e-10 6.40417544e-10 5.58770500e-09] [-1.74651590e-10 -6.40417544e-10 -5.58770500e-09] [-4.67292067e-10 4.71461486e-10 -5.58770500e-09] [ 6.41943657e-10 1.68956058e-10 -5.58770500e-09] [-4.67292067e-10 -4.71461486e-10 5.58770500e-09] [ 6.41943657e-10 -1.68956058e-10 5.58770500e-09] [-1.74651590e-10 6.40417544e-10 5.58770500e-09] [-1.74651590e-10 -6.40417544e-10 -5.58770500e-09] [-4.67292067e-10 4.71461486e-10 -5.58770500e-09] [ 6.41943657e-10 1.68956058e-10 -5.58770500e-09] [-4.67292067e-10 -4.71461486e-10 5.58770500e-09] [ 6.41943657e-10 -1.68956058e-10 5.58770500e-09] [-1.74651590e-10 6.40417544e-10 5.58770500e-09] [-1.74651590e-10 -6.40417544e-10 -5.58770500e-09] [-4.67292067e-10 4.71461486e-10 -5.58770500e-09] [ 6.41943657e-10 1.68956058e-10 -5.58770500e-09] [ 4.67292067e-10 4.71461486e-10 -5.58770500e-09] [-6.41943657e-10 1.68956058e-10 -5.58770500e-09] [ 1.74651590e-10 -6.40417544e-10 -5.58770500e-09] [ 1.74651590e-10 6.40417544e-10 5.58770500e-09] [ 4.67292067e-10 -4.71461486e-10 5.58770500e-09] [-6.41943657e-10 -1.68956058e-10 5.58770500e-09] [ 4.67292067e-10 4.71461486e-10 -5.58770500e-09] [-6.41943657e-10 1.68956058e-10 -5.58770500e-09] [ 1.74651590e-10 -6.40417544e-10 -5.58770500e-09] [ 1.74651590e-10 6.40417544e-10 5.58770500e-09] [ 4.67292067e-10 -4.71461486e-10 5.58770500e-09] [-6.41943657e-10 -1.68956058e-10 5.58770500e-09] [ 4.67292067e-10 4.71461486e-10 -5.58770500e-09] [-6.41943657e-10 1.68956058e-10 -5.58770500e-09] [ 1.74651590e-10 -6.40417544e-10 -5.58770500e-09] [ 1.74651590e-10 6.40417544e-10 5.58770500e-09] [ 4.67292067e-10 -4.71461486e-10 5.58770500e-09] [-6.41943657e-10 -1.68956058e-10 5.58770500e-09]] stress = [-3.52668115e-11 -3.52668115e-11 1.84615309e-11 1.79915329e-26 8.69479193e-27 1.11258126e-26] energy per atom = -1.3752673997964233 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0