element(s): ['Si'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.7362', '0.76473335', '0.31636148', '0.12789779'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.88973335 0.88973335 0.88973335] [0.44136148 0.44136148 0.25289779]] spacegroup = 227 cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]] ========================================= Step Time Energy fmax BFGS: 0 20:43:25 -3008.732234 29.512901 BFGS: 1 20:43:26 -3030.038278 29.409291 BFGS: 2 20:43:26 -3042.986248 29.325831 BFGS: 3 20:43:27 -3051.934802 29.252543 BFGS: 4 20:43:28 -3058.574441 29.185383 BFGS: 5 20:43:29 -3063.726409 29.122312 BFGS: 6 20:43:30 -3067.846853 29.062175 BFGS: 7 20:43:30 -3071.217209 29.004224 BFGS: 8 20:43:31 -3074.019435 28.947975 BFGS: 9 20:43:31 -3076.380379 28.893075 BFGS: 10 20:43:32 -3078.392693 28.839270 BFGS: 11 20:43:33 -3080.123290 28.786367 BFGS: 12 20:43:33 -3081.627251 28.734200 BFGS: 13 20:43:34 -3082.947978 28.682641 BFGS: 14 20:43:34 -3084.118688 28.631594 BFGS: 15 20:43:35 -3085.171358 28.580951 BFGS: 16 20:43:36 -3086.131947 28.530636 BFGS: 17 20:43:36 -3087.023345 28.480569 BFGS: 18 20:43:37 -3087.866370 28.430690 BFGS: 19 20:43:37 -3088.679983 28.380927 BFGS: 20 20:43:38 -3089.478729 28.331245 BFGS: 21 20:43:38 -3090.277100 28.281588 BFGS: 22 20:43:39 -3091.083725 28.231933 BFGS: 23 20:43:40 -3091.903394 28.182267 BFGS: 24 20:43:40 -3092.736226 28.132595 BFGS: 25 20:43:41 -3093.578297 28.082942 BFGS: 26 20:43:41 -3094.427748 28.033313 BFGS: 27 20:43:42 -3095.284961 27.983706 BFGS: 28 20:43:43 -3096.116249 27.934582 BFGS: 29 20:43:43 -3097.053401 27.884129 BFGS: 30 20:43:44 -3097.933200 27.834605 BFGS: 31 20:43:45 -3098.753045 27.786018 BFGS: 32 20:43:46 -3099.644798 27.736568 BFGS: 33 20:43:47 -3100.476173 27.688059 BFGS: 34 20:43:49 -3101.380354 27.638679 BFGS: 35 20:43:50 -3102.288768 27.589347 BFGS: 36 20:43:52 -3103.202055 27.540063 BFGS: 37 20:43:53 -3104.119234 27.490829 BFGS: 38 20:43:53 -3105.039954 27.441650 BFGS: 39 20:43:54 -3105.962793 27.392533 BFGS: 40 20:43:55 -3106.889465 27.343469 BFGS: 41 20:43:55 -3107.817389 27.294474 BFGS: 42 20:43:56 -3108.713599 27.245995 BFGS: 43 20:43:57 -3109.644273 27.197134 BFGS: 44 20:43:58 -3110.575314 27.148345 BFGS: 45 20:43:59 -3111.505952 27.099634 BFGS: 46 20:44:00 -3112.435973 27.051000 BFGS: 47 20:44:01 -3113.364767 27.002449 BFGS: 48 20:44:02 -3114.291877 26.953979 BFGS: 49 20:44:03 -3115.216650 26.905596 BFGS: 50 20:44:05 -3116.137226 26.857312 BFGS: 51 20:44:07 -3117.055076 26.809113 BFGS: 52 20:44:08 -3117.968744 26.761012 BFGS: 53 20:44:09 -3118.876287 26.713014 BFGS: 54 20:44:10 -3119.779000 26.665115 BFGS: 55 20:44:12 -3120.608667 26.618220 BFGS: 56 20:44:13 -3121.497921 26.570531 BFGS: 57 20:44:14 -3122.379445 26.522953 BFGS: 58 20:44:15 -3123.253113 26.475488 BFGS: 59 20:44:15 -3124.051050 26.429035 BFGS: 60 20:44:16 -3124.908399 26.381789 BFGS: 61 20:44:17 -3125.753837 26.334676 BFGS: 62 20:44:18 -3126.589769 26.287677 BFGS: 63 20:44:18 -3127.414002 26.240803 BFGS: 64 20:44:20 -3128.226308 26.194059 BFGS: 65 20:44:21 -3129.026651 26.147441 BFGS: 66 20:44:23 -3129.747513 26.101843 BFGS: 67 20:44:24 -3130.520557 26.055489 BFGS: 68 20:44:25 -3131.213347 26.010160 BFGS: 69 20:44:27 -3131.958047 25.964070 BFGS: 70 20:44:28 -3132.687052 25.918125 BFGS: 71 20:44:29 -3133.401246 25.872313 BFGS: 72 20:44:30 -3134.099508 25.826637 BFGS: 73 20:44:31 -3134.781024 25.781108 BFGS: 74 20:44:32 -3135.446129 25.735717 BFGS: 75 20:44:32 -3136.093842 25.690469 BFGS: 76 20:44:33 -3136.724015 25.645364 BFGS: 77 20:44:33 -3137.336270 25.600404 BFGS: 78 20:44:34 -3137.930526 25.555587 BFGS: 79 20:44:35 -3138.506202 25.510913 BFGS: 80 20:44:36 -3139.062220 25.466391 BFGS: 81 20:44:37 -3139.599619 25.422012 BFGS: 82 20:44:37 -3140.117906 25.377779 BFGS: 83 20:44:38 -3140.616485 25.333692 BFGS: 84 20:44:39 -3141.028984 25.290632 BFGS: 85 20:44:40 -3141.421298 25.247722 BFGS: 86 20:44:41 -3141.859177 25.204076 BFGS: 87 20:44:42 -3142.244812 25.161009 BFGS: 88 20:44:43 -3142.641843 25.117656 BFGS: 89 20:44:44 -3143.019772 25.074436 BFGS: 90 20:44:46 -3143.375525 25.031373 BFGS: 91 20:44:47 -3143.711927 24.988448 BFGS: 92 20:44:48 -3144.026656 24.945670 BFGS: 93 20:44:49 -3144.321419 24.903033 BFGS: 94 20:44:50 -3144.594742 24.860540 BFGS: 95 20:44:50 -3144.847866 24.818189 BFGS: 96 20:44:51 -3145.079542 24.775982 BFGS: 97 20:44:52 -3145.291190 24.733911 BFGS: 98 20:44:52 -3145.481423 24.691984 BFGS: 99 20:44:53 -3145.651726 24.650193 BFGS: 100 20:44:54 -3145.800712 24.608543 BFGS: 101 20:44:54 -3145.929318 24.567029 BFGS: 102 20:44:55 -3146.037918 24.525649 BFGS: 103 20:44:56 -3146.125396 24.484410 BFGS: 104 20:44:56 -3146.193409 24.443298 BFGS: 105 20:44:57 -3146.240649 24.402325 BFGS: 106 20:44:57 -3146.285198 24.361264 BFGS: 107 20:44:58 -3146.292586 24.320554 BFGS: 108 20:44:59 -3146.280670 24.279974 BFGS: 109 20:45:00 -3146.249811 24.239518 BFGS: 110 20:45:01 -3146.199351 24.199190 BFGS: 111 20:45:01 -3146.129535 24.158992 BFGS: 112 20:45:02 -3146.039933 24.118922 BFGS: 113 20:45:03 -3145.932439 24.078970 BFGS: 114 20:45:03 -3145.805723 24.039147 BFGS: 115 20:45:04 -3145.660911 23.999440 BFGS: 116 20:45:04 -3145.497403 23.959859 BFGS: 117 20:45:05 -3145.316059 23.920397 BFGS: 118 20:45:06 -3145.116145 23.881055 BFGS: 119 20:45:06 -3144.898818 23.841829 BFGS: 120 20:45:07 -3144.663787 23.802722 BFGS: 121 20:45:07 -3144.411866 23.763727 BFGS: 122 20:45:08 -3144.141996 23.724851 BFGS: 123 20:45:08 -3143.855852 23.686086 BFGS: 124 20:45:09 -3143.553200 23.647429 BFGS: 125 20:45:09 -3143.233734 23.608887 BFGS: 126 20:45:10 -3142.897988 23.570455 BFGS: 127 20:45:11 -3142.545395 23.532136 BFGS: 128 20:45:11 -3142.177775 23.493919 BFGS: 129 20:45:12 -3141.793876 23.455812 BFGS: 130 20:45:12 -3141.395271 23.417810 BFGS: 131 20:45:13 -3140.980322 23.379917 BFGS: 132 20:45:13 -3140.551465 23.342122 BFGS: 133 20:45:14 -3140.106508 23.304437 BFGS: 134 20:45:14 -3139.647998 23.266847 BFGS: 135 20:45:15 -3139.174152 23.229365 BFGS: 136 20:45:15 -3138.687035 23.191978 BFGS: 137 20:45:16 -3138.184900 23.154693 BFGS: 138 20:45:16 -3137.669452 23.117505 BFGS: 139 20:45:17 -3137.139731 23.080419 BFGS: 140 20:45:17 -3136.597359 23.043424 BFGS: 141 20:45:18 -3136.041155 23.006530 BFGS: 142 20:45:18 -3135.472009 22.969727 BFGS: 143 20:45:18 -3134.890475 22.933018 BFGS: 144 20:45:19 -3134.295005 22.896409 BFGS: 145 20:45:19 -3133.688003 22.859887 BFGS: 146 20:45:20 -3133.068246 22.823458 BFGS: 147 20:45:20 -3132.436420 22.787121 BFGS: 148 20:45:21 -3131.792634 22.750875 BFGS: 149 20:45:21 -3131.137034 22.714718 BFGS: 150 20:45:22 -3130.469222 22.678654 BFGS: 151 20:45:22 -3129.725113 22.643525 BFGS: 152 20:45:23 -3128.752398 22.611269 BFGS: 153 20:45:23 -3128.051072 22.575457 BFGS: 154 20:45:24 -3127.337560 22.539737 BFGS: 155 20:45:24 -3126.613700 22.504102 BFGS: 156 20:45:25 -3125.879383 22.468551 BFGS: 157 20:45:26 -3125.134757 22.433082 BFGS: 158 20:45:26 -3124.379695 22.397700 BFGS: 159 20:45:27 -3123.548664 22.363250 BFGS: 160 20:45:27 -3122.772531 22.328033 BFGS: 161 20:45:28 -3121.986339 22.292901 BFGS: 162 20:45:28 -3121.190941 22.257848 BFGS: 163 20:45:29 -3120.368820 22.223091 BFGS: 164 20:45:30 -3119.554210 22.188199 BFGS: 165 20:45:30 -3118.730425 22.153387 BFGS: 166 20:45:31 -3117.896939 22.118657 BFGS: 167 20:45:32 -3117.054496 22.084006 BFGS: 168 20:45:32 -3116.203241 22.049433 BFGS: 169 20:45:33 -3115.343148 22.014938 BFGS: 170 20:45:33 -3114.474316 21.980521 BFGS: 171 20:45:34 -3113.563588 21.946603 BFGS: 172 20:45:34 -3112.677889 21.912338 BFGS: 173 20:45:35 -3111.783624 21.878150 BFGS: 174 20:45:36 -3110.882087 21.844033 BFGS: 175 20:45:37 -3109.971054 21.810000 BFGS: 176 20:45:38 -3109.052464 21.776038 BFGS: 177 20:45:38 -3108.125881 21.742151 BFGS: 178 20:45:39 -3107.192050 21.708335 BFGS: 179 20:45:39 -3106.250038 21.674597 BFGS: 180 20:45:40 -3105.234277 21.641774 BFGS: 181 20:45:40 -3104.276880 21.608188 BFGS: 182 20:45:41 -3103.313739 21.574663 BFGS: 183 20:45:42 -3102.341713 21.541218 BFGS: 184 20:45:42 -3101.362965 21.507840 BFGS: 185 20:45:43 -3100.376804 21.474538 BFGS: 186 20:45:44 -3099.384781 21.441298 BFGS: 187 20:45:45 -3098.383583 21.408143 BFGS: 188 20:45:46 -3097.377355 21.375046 BFGS: 189 20:45:47 -3096.363700 21.342026 BFGS: 190 20:45:47 -3095.343286 21.309076 BFGS: 191 20:45:48 -3094.315765 21.276197 BFGS: 192 20:45:48 -3093.282637 21.243384 BFGS: 193 20:45:49 -3092.242401 21.210643 BFGS: 194 20:45:50 -3091.195712 21.177972 BFGS: 195 20:45:51 -3090.142609 21.145370 BFGS: 196 20:45:52 -3089.084037 21.112832 BFGS: 197 20:45:52 -3088.018036 21.080369 BFGS: 198 20:45:53 -3086.946674 21.047972 BFGS: 199 20:45:54 -3085.869069 21.015642 BFGS: 200 20:45:55 -3084.785787 20.983378 BFGS: 201 20:45:56 -3083.696016 20.951184 BFGS: 202 20:45:56 -3082.600987 20.919057 BFGS: 203 20:45:57 -3081.499511 20.886997 BFGS: 204 20:45:58 -3080.393114 20.855001 BFGS: 205 20:45:58 -3079.280647 20.823072 BFGS: 206 20:45:59 -3078.162520 20.791212 BFGS: 207 20:46:00 -3077.038740 20.759417 BFGS: 208 20:46:01 -3075.910200 20.727685 BFGS: 209 20:46:02 -3074.774982 20.696024 BFGS: 210 20:46:03 -3073.635690 20.664421 BFGS: 211 20:46:04 -3072.489647 20.632895 BFGS: 212 20:46:06 -3071.339479 20.601422 BFGS: 213 20:46:06 -3070.183862 20.570019 BFGS: 214 20:46:07 -3068.990432 20.539091 BFGS: 215 20:46:08 -3067.823906 20.507818 BFGS: 216 20:46:10 -3066.653449 20.476604 BFGS: 217 20:46:11 -3065.477106 20.445458 BFGS: 218 20:46:11 -3064.296521 20.414373 BFGS: 219 20:46:12 -3063.110470 20.383354 BFGS: 220 20:46:13 -3061.920494 20.352392 BFGS: 221 20:46:13 -3060.723900 20.321506 BFGS: 222 20:46:14 -3059.524653 20.290670 BFGS: 223 20:46:14 -3058.319050 20.259906 BFGS: 224 20:46:15 -3057.109872 20.229199 BFGS: 225 20:46:17 -3055.895652 20.198555 BFGS: 226 20:46:19 -3054.676995 20.167974 BFGS: 227 20:46:20 -3053.453935 20.137456 BFGS: 228 20:46:21 -3052.225475 20.107003 BFGS: 229 20:46:22 -3050.993516 20.076605 BFGS: 230 20:46:23 -3049.756889 20.046274 BFGS: 231 20:46:24 -3048.515313 20.016005 BFGS: 232 20:46:25 -3047.270942 19.985789 BFGS: 233 20:46:26 -3046.020403 19.955644 BFGS: 234 20:46:27 -3044.767094 19.925554 BFGS: 235 20:46:28 -3043.508416 19.895529 BFGS: 236 20:46:29 -3042.246312 19.865562 BFGS: 237 20:46:30 -3040.980232 19.835653 BFGS: 238 20:46:31 -3039.709157 19.805810 BFGS: 239 20:46:31 -3038.435116 19.776022 BFGS: 240 20:46:32 -3037.122944 19.746707 BFGS: 241 20:46:33 -3035.840295 19.717041 BFGS: 242 20:46:33 -3034.553740 19.687434 BFGS: 243 20:46:34 -3033.263113 19.657887 BFGS: 244 20:46:35 -3031.969479 19.628396 BFGS: 245 20:46:35 -3030.670369 19.598971 BFGS: 246 20:46:36 -3029.369241 19.569596 BFGS: 247 20:46:36 -3028.062594 19.540291 BFGS: 248 20:46:37 -3026.753124 19.511038 BFGS: 249 20:46:38 -3025.439665 19.481845 BFGS: 250 20:46:38 -3024.122607 19.452712 BFGS: 251 20:46:39 -3022.802250 19.423634 BFGS: 252 20:46:39 -3021.477176 19.394619 BFGS: 253 20:46:40 -3020.150025 19.365657 BFGS: 254 20:46:40 -3018.817577 19.336759 BFGS: 255 20:46:40 -3017.482566 19.307914 BFGS: 256 20:46:41 -3016.143691 19.279131 BFGS: 257 20:46:41 -3014.801391 19.250402 BFGS: 258 20:46:42 -3013.455617 19.221732 BFGS: 259 20:46:42 -3012.106105 19.193121 BFGS: 260 20:46:43 -3010.754125 19.164562 BFGS: 261 20:46:43 -3009.397344 19.136067 BFGS: 262 20:46:44 -3008.038457 19.107624 BFGS: 263 20:46:44 -3006.675551 19.079238 BFGS: 264 20:46:45 -3005.309420 19.050911 BFGS: 265 20:46:45 -3003.940229 19.022639 BFGS: 266 20:46:46 -3002.567072 18.994427 BFGS: 267 20:46:47 -3001.192267 18.966262 BFGS: 268 20:46:48 -2999.812287 18.938164 BFGS: 269 20:46:49 -2998.430661 18.910115 BFGS: 270 20:46:49 -2997.044772 18.882126 BFGS: 271 20:46:50 -2995.656677 18.854189 BFGS: 272 20:46:51 -2994.264504 18.826311 BFGS: 273 20:46:51 -2992.869874 18.798489 BFGS: 274 20:46:52 -2991.472270 18.770718 BFGS: 275 20:46:53 -2990.071293 18.743006 BFGS: 276 20:46:54 -2988.667541 18.715346 BFGS: 277 20:46:55 -2987.260550 18.687743 BFGS: 278 20:46:55 -2985.850820 18.660195 BFGS: 279 20:46:56 -2984.437811 18.632702 BFGS: 280 20:46:56 -2983.022243 18.605263 BFGS: 281 20:46:57 -2981.537833 18.578678 BFGS: 282 20:46:58 -2980.115765 18.551350 BFGS: 283 20:46:59 -2978.692267 18.524066 BFGS: 284 20:47:00 -2977.264713 18.496844 BFGS: 285 20:47:01 -2975.835072 18.469674 BFGS: 286 20:47:02 -2974.401981 18.442561 BFGS: 287 20:47:03 -2972.900471 18.416298 BFGS: 288 20:47:04 -2971.462382 18.389293 BFGS: 289 20:47:05 -2970.021207 18.362339 BFGS: 290 20:47:06 -2968.577627 18.335437 BFGS: 291 20:47:07 -2967.130959 18.308590 BFGS: 292 20:47:07 -2965.682114 18.281794 BFGS: 293 20:47:08 -2964.230419 18.255050 BFGS: 294 20:47:09 -2962.775789 18.228363 BFGS: 295 20:47:10 -2961.319065 18.201724 BFGS: 296 20:47:11 -2959.859537 18.175139 BFGS: 297 20:47:11 -2958.397520 18.148608 BFGS: 298 20:47:12 -2956.932606 18.122128 BFGS: 299 20:47:12 -2955.465767 18.095700 BFGS: 300 20:47:13 -2953.995456 18.069328 BFGS: 301 20:47:14 -2952.524342 18.042998 BFGS: 302 20:47:14 -2951.048925 18.016731 BFGS: 303 20:47:15 -2949.572182 17.990510 BFGS: 304 20:47:15 -2948.026462 17.965136 BFGS: 305 20:47:16 -2946.544961 17.939019 BFGS: 306 20:47:17 -2945.060907 17.912953 BFGS: 307 20:47:18 -2943.574230 17.886939 BFGS: 308 20:47:19 -2942.085485 17.860974 BFGS: 309 20:47:20 -2940.594287 17.835060 BFGS: 310 20:47:21 -2939.035055 17.809987 BFGS: 311 20:47:22 -2937.538987 17.784173 BFGS: 312 20:47:23 -2936.041008 17.758408 BFGS: 313 20:47:23 -2934.540907 17.732696 BFGS: 314 20:47:24 -2933.038032 17.707035 BFGS: 315 20:47:25 -2931.533506 17.681422 BFGS: 316 20:47:25 -2930.025908 17.655864 BFGS: 317 20:47:26 -2928.451705 17.631136 BFGS: 318 20:47:27 -2926.939658 17.605674 BFGS: 319 20:47:27 -2925.427256 17.580254 BFGS: 320 20:47:28 -2923.910878 17.554895 BFGS: 321 20:47:29 -2922.393707 17.529578 BFGS: 322 20:47:30 -2920.873408 17.504316 BFGS: 323 20:47:31 -2919.319002 17.479492 BFGS: 324 20:47:31 -2917.794858 17.454323 BFGS: 325 20:47:32 -2916.268800 17.429205 BFGS: 326 20:47:33 -2914.740635 17.404136 BFGS: 327 20:47:33 -2913.210264 17.379118 BFGS: 328 20:47:34 -2911.612483 17.354928 BFGS: 329 20:47:35 -2910.077556 17.330013 BFGS: 330 20:47:36 -2908.541204 17.305140 BFGS: 331 20:47:36 -2907.002621 17.280319 BFGS: 332 20:47:37 -2905.462478 17.255542 BFGS: 333 20:47:38 -2903.920070 17.230816 BFGS: 334 20:47:38 -2902.375881 17.206138 BFGS: 335 20:47:40 -2900.830204 17.181504 BFGS: 336 20:47:41 -2899.281792 17.156923 BFGS: 337 20:47:42 -2897.732217 17.132386 BFGS: 338 20:47:43 -2896.180259 17.107900 BFGS: 339 20:47:44 -2894.626922 17.083459 BFGS: 340 20:47:44 -2893.071478 17.059065 BFGS: 341 20:47:45 -2891.514336 17.034720 BFGS: 342 20:47:45 -2889.955435 17.010421 BFGS: 343 20:47:46 -2888.394664 16.986170 BFGS: 344 20:47:46 -2886.832522 16.961962 BFGS: 345 20:47:47 -2885.267942 16.937806 BFGS: 346 20:47:48 -2883.702789 16.913690 BFGS: 347 20:47:50 -2882.134539 16.889629 BFGS: 348 20:47:52 -2880.565599 16.865608 BFGS: 349 20:47:53 -2878.994109 16.841638 BFGS: 350 20:47:54 -2877.422029 16.817708 BFGS: 351 20:47:55 -2875.847011 16.793833 BFGS: 352 20:47:56 -2874.271633 16.769994 BFGS: 353 20:47:58 -2872.693875 16.746207 BFGS: 354 20:47:59 -2871.114841 16.722463 BFGS: 355 20:47:59 -2869.468337 16.699538 BFGS: 356 20:48:01 -2867.885660 16.675892 BFGS: 357 20:48:02 -2866.301598 16.652289 BFGS: 358 20:48:03 -2864.683308 16.629112 BFGS: 359 20:48:03 -2863.095809 16.605599 BFGS: 360 20:48:04 -2861.507409 16.582126 BFGS: 361 20:48:04 -2859.916897 16.558702 BFGS: 362 20:48:05 -2858.325541 16.535318 BFGS: 363 20:48:05 -2856.731857 16.511986 BFGS: 364 20:48:06 -2855.138110 16.488688 BFGS: 365 20:48:06 -2853.541410 16.465445 BFGS: 366 20:48:07 -2851.944562 16.442238 BFGS: 367 20:48:08 -2850.344698 16.419084 BFGS: 368 20:48:08 -2848.745084 16.395966 BFGS: 369 20:48:09 -2847.142751 16.372898 BFGS: 370 20:48:10 -2845.540179 16.349867 BFGS: 371 20:48:11 -2843.935260 16.326888 BFGS: 372 20:48:11 -2842.329946 16.303944 BFGS: 373 20:48:12 -2840.722413 16.281051 BFGS: 374 20:48:13 -2839.113729 16.258198 BFGS: 375 20:48:13 -2837.504423 16.235387 BFGS: 376 20:48:14 -2835.893092 16.212621 BFGS: 377 20:48:14 -2834.280919 16.189898 BFGS: 378 20:48:15 -2832.666342 16.167220 BFGS: 379 20:48:15 -2831.052118 16.144581 BFGS: 380 20:48:16 -2829.435725 16.121987 BFGS: 381 20:48:16 -2827.818218 16.099437 BFGS: 382 20:48:17 -2826.199333 16.076928 BFGS: 383 20:48:17 -2824.513809 16.055222 BFGS: 384 20:48:18 -2822.893403 16.032797 BFGS: 385 20:48:19 -2821.205139 16.011178 BFGS: 386 20:48:19 -2819.582638 15.988837 BFGS: 387 20:48:20 -2817.957871 15.966542 BFGS: 388 20:48:20 -2816.333243 15.944281 BFGS: 389 20:48:21 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21:05:22 -1858.980992 4.780610 BFGS: 1989 21:05:22 -1858.651500 4.770838 BFGS: 1990 21:05:23 -1858.322015 4.761072 BFGS: 1991 21:05:23 -1857.992383 4.751313 BFGS: 1992 21:05:24 -1857.662639 4.741560 BFGS: 1993 21:05:24 -1857.333035 4.731820 BFGS: 1994 21:05:25 -1857.003407 4.722092 BFGS: 1995 21:05:25 -1856.673727 4.712370 BFGS: 1996 21:05:26 -1856.343967 4.702655 BFGS: 1997 21:05:26 -1856.014166 4.692948 BFGS: 1998 21:05:27 -1855.684359 4.683256 BFGS: 1999 21:05:27 -1855.354696 4.673569 BFGS: 2000 21:05:28 -1855.024833 4.663892 BFGS: 2001 21:05:28 -1854.694918 4.654221 BFGS: 2002 21:05:28 -1854.364986 4.644560 BFGS: 2003 21:05:29 -1854.035274 4.634911 BFGS: 2004 21:05:30 -1853.705385 4.625270 BFGS: 2005 21:05:30 -1853.375304 4.615634 BFGS: 2006 21:05:31 -1853.045438 4.606006 BFGS: 2007 21:05:32 -1852.715417 4.596392 BFGS: 2008 21:05:33 -1852.385535 4.586786 BFGS: 2009 21:05:33 -1852.055367 4.577188 BFGS: 2010 21:05:35 -1851.725303 4.567595 BFGS: 2011 21:05:37 -1851.395175 4.558013 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21:37:01 -1387.566236 0.000853 BFGS: 9684 21:37:01 -1387.566228 0.000853 BFGS: 9685 21:37:01 -1387.566237 0.000853 BFGS: 9686 21:37:01 -1387.566236 0.000853 BFGS: 9687 21:37:01 -1387.566228 0.000853 BFGS: 9688 21:37:01 -1387.566237 0.000853 BFGS: 9689 21:37:02 -1387.566236 0.000853 BFGS: 9690 21:37:02 -1387.566228 0.000853 BFGS: 9691 21:37:02 -1387.566237 0.000853 BFGS: 9692 21:37:02 -1387.566236 0.000853 BFGS: 9693 21:37:02 -1387.566228 0.000853 BFGS: 9694 21:37:02 -1387.573853 0.046072 BFGS: 9695 21:37:02 -1387.566228 0.000853 BFGS: 9696 21:37:02 -1387.566228 0.000853 BFGS: 9697 21:37:02 -1387.566232 0.000853 BFGS: 9698 21:37:03 -1387.566228 0.000853 BFGS: 9699 21:37:03 -1387.566237 0.000853 BFGS: 9700 21:37:03 -1387.566229 0.000853 BFGS: 9701 21:37:03 -1387.566237 0.000853 BFGS: 9702 21:37:03 -1387.566237 0.000853 BFGS: 9703 21:37:03 -1387.566228 0.000853 BFGS: 9704 21:37:03 -1387.566237 0.000853 BFGS: 9705 21:37:03 -1387.566237 0.000853 BFGS: 9706 21:37:03 -1387.566228 0.000853 BFGS: 9707 21:37:04 -1387.566237 0.000853 BFGS: 9708 21:37:04 -1387.566237 0.000853 BFGS: 9709 21:37:04 -1387.566228 0.000853 BFGS: 9710 21:37:04 -1387.566237 0.000853 BFGS: 9711 21:37:04 -1387.566237 0.000853 BFGS: 9712 21:37:04 -1387.566228 0.000853 BFGS: 9713 21:37:04 -1387.566237 0.000853 BFGS: 9714 21:37:04 -1387.566237 0.000853 BFGS: 9715 21:37:04 -1387.566228 0.000853 BFGS: 9716 21:37:05 -1387.566237 0.000853 BFGS: 9717 21:37:05 -1387.566237 0.000853 BFGS: 9718 21:37:05 -1387.566228 0.000853 BFGS: 9719 21:37:05 -1387.566237 0.000853 BFGS: 9720 21:37:05 -1387.566237 0.000853 BFGS: 9721 21:37:05 -1387.566228 0.000853 BFGS: 9722 21:37:05 -1387.566237 0.000853 BFGS: 9723 21:37:05 -1387.566237 0.000853 BFGS: 9724 21:37:05 -1387.566228 0.000853 BFGS: 9725 21:37:06 -1387.566237 0.000853 BFGS: 9726 21:37:06 -1387.566237 0.000853 BFGS: 9727 21:37:06 -1387.566228 0.000853 BFGS: 9728 21:37:06 -1387.566237 0.000853 BFGS: 9729 21:37:06 -1387.566236 0.000853 BFGS: 9730 21:37:06 -1387.566228 0.000853 BFGS: 9731 21:37:06 -1387.566237 0.000853 BFGS: 9732 21:37:06 -1387.566236 0.000853 BFGS: 9733 21:37:06 -1387.566228 0.000853 BFGS: 9734 21:37:07 -1387.566237 0.000853 BFGS: 9735 21:37:07 -1387.566236 0.000853 BFGS: 9736 21:37:07 -1387.566228 0.000853 BFGS: 9737 21:37:07 -1387.566237 0.000853 BFGS: 9738 21:37:07 -1387.566236 0.000853 BFGS: 9739 21:37:07 -1387.566228 0.000853 BFGS: 9740 21:37:07 -1387.566237 0.000853 BFGS: 9741 21:37:07 -1387.566236 0.000853 BFGS: 9742 21:37:07 -1387.566228 0.000853 BFGS: 9743 21:37:08 -1387.566237 0.000853 BFGS: 9744 21:37:08 -1387.566236 0.000853 BFGS: 9745 21:37:08 -1387.566228 0.000853 BFGS: 9746 21:37:08 -1387.566237 0.000853 BFGS: 9747 21:37:08 -1387.566236 0.000853 BFGS: 9748 21:37:08 -1387.566228 0.000853 BFGS: 9749 21:37:08 -1387.573853 0.046072 BFGS: 9750 21:37:08 -1387.566228 0.000853 BFGS: 9751 21:37:08 -1387.566228 0.000853 BFGS: 9752 21:37:09 -1387.566232 0.000853 BFGS: 9753 21:37:09 -1387.566228 0.000853 BFGS: 9754 21:37:09 -1387.566237 0.000853 BFGS: 9755 21:37:09 -1387.566229 0.000853 BFGS: 9756 21:37:09 -1387.566237 0.000853 BFGS: 9757 21:37:09 -1387.566237 0.000853 BFGS: 9758 21:37:09 -1387.566228 0.000853 BFGS: 9759 21:37:09 -1387.566237 0.000853 BFGS: 9760 21:37:09 -1387.566237 0.000853 BFGS: 9761 21:37:10 -1387.566228 0.000853 BFGS: 9762 21:37:10 -1387.566237 0.000853 BFGS: 9763 21:37:10 -1387.566237 0.000853 BFGS: 9764 21:37:10 -1387.566228 0.000853 BFGS: 9765 21:37:10 -1387.566237 0.000853 BFGS: 9766 21:37:10 -1387.566237 0.000853 BFGS: 9767 21:37:10 -1387.566228 0.000853 BFGS: 9768 21:37:10 -1387.566237 0.000853 BFGS: 9769 21:37:10 -1387.566237 0.000853 BFGS: 9770 21:37:11 -1387.566228 0.000853 BFGS: 9771 21:37:11 -1387.566237 0.000853 BFGS: 9772 21:37:11 -1387.566237 0.000853 BFGS: 9773 21:37:11 -1387.566228 0.000853 BFGS: 9774 21:37:11 -1387.566237 0.000853 BFGS: 9775 21:37:11 -1387.566237 0.000853 BFGS: 9776 21:37:11 -1387.566228 0.000853 BFGS: 9777 21:37:12 -1387.566237 0.000853 BFGS: 9778 21:37:12 -1387.566237 0.000853 BFGS: 9779 21:37:12 -1387.566228 0.000853 BFGS: 9780 21:37:12 -1387.566237 0.000853 BFGS: 9781 21:37:12 -1387.566237 0.000853 BFGS: 9782 21:37:12 -1387.566228 0.000853 BFGS: 9783 21:37:12 -1387.566237 0.000853 BFGS: 9784 21:37:12 -1387.566236 0.000853 BFGS: 9785 21:37:12 -1387.566228 0.000853 BFGS: 9786 21:37:12 -1387.566237 0.000853 BFGS: 9787 21:37:13 -1387.566236 0.000853 BFGS: 9788 21:37:13 -1387.566228 0.000853 BFGS: 9789 21:37:13 -1387.566237 0.000853 BFGS: 9790 21:37:13 -1387.566236 0.000853 BFGS: 9791 21:37:13 -1387.566228 0.000853 BFGS: 9792 21:37:13 -1387.566237 0.000853 BFGS: 9793 21:37:13 -1387.566236 0.000853 BFGS: 9794 21:37:13 -1387.566228 0.000853 BFGS: 9795 21:37:13 -1387.566237 0.000853 BFGS: 9796 21:37:14 -1387.566236 0.000853 BFGS: 9797 21:37:14 -1387.566228 0.000853 BFGS: 9798 21:37:14 -1387.566237 0.000853 BFGS: 9799 21:37:14 -1387.566236 0.000853 BFGS: 9800 21:37:14 -1387.566228 0.000853 BFGS: 9801 21:37:14 -1387.566237 0.000853 BFGS: 9802 21:37:14 -1387.566236 0.000853 BFGS: 9803 21:37:14 -1387.566228 0.000853 BFGS: 9804 21:37:14 -1387.573853 0.046072 BFGS: 9805 21:37:15 -1387.566228 0.000853 BFGS: 9806 21:37:15 -1387.566228 0.000853 BFGS: 9807 21:37:15 -1387.566232 0.000853 BFGS: 9808 21:37:15 -1387.566228 0.000853 BFGS: 9809 21:37:15 -1387.566237 0.000853 BFGS: 9810 21:37:15 -1387.566229 0.000853 BFGS: 9811 21:37:15 -1387.566237 0.000853 BFGS: 9812 21:37:15 -1387.566237 0.000853 BFGS: 9813 21:37:15 -1387.566228 0.000853 BFGS: 9814 21:37:16 -1387.566237 0.000853 BFGS: 9815 21:37:16 -1387.566237 0.000853 BFGS: 9816 21:37:16 -1387.566228 0.000853 BFGS: 9817 21:37:16 -1387.566237 0.000853 BFGS: 9818 21:37:16 -1387.566237 0.000853 BFGS: 9819 21:37:16 -1387.566228 0.000853 BFGS: 9820 21:37:16 -1387.566237 0.000853 BFGS: 9821 21:37:16 -1387.566237 0.000853 BFGS: 9822 21:37:16 -1387.566228 0.000853 BFGS: 9823 21:37:17 -1387.566237 0.000853 BFGS: 9824 21:37:17 -1387.566237 0.000853 BFGS: 9825 21:37:17 -1387.566228 0.000853 BFGS: 9826 21:37:17 -1387.566237 0.000853 BFGS: 9827 21:37:17 -1387.566237 0.000853 BFGS: 9828 21:37:17 -1387.566228 0.000853 BFGS: 9829 21:37:17 -1387.566237 0.000853 BFGS: 9830 21:37:17 -1387.566237 0.000853 BFGS: 9831 21:37:17 -1387.566228 0.000853 BFGS: 9832 21:37:18 -1387.566237 0.000853 BFGS: 9833 21:37:18 -1387.566237 0.000853 BFGS: 9834 21:37:18 -1387.566228 0.000853 BFGS: 9835 21:37:18 -1387.566237 0.000853 BFGS: 9836 21:37:18 -1387.566237 0.000853 BFGS: 9837 21:37:18 -1387.566228 0.000853 BFGS: 9838 21:37:18 -1387.566237 0.000853 BFGS: 9839 21:37:18 -1387.566236 0.000853 BFGS: 9840 21:37:18 -1387.566228 0.000853 BFGS: 9841 21:37:19 -1387.566237 0.000853 BFGS: 9842 21:37:19 -1387.566236 0.000853 BFGS: 9843 21:37:19 -1387.566228 0.000853 BFGS: 9844 21:37:19 -1387.566237 0.000853 BFGS: 9845 21:37:19 -1387.566236 0.000853 BFGS: 9846 21:37:19 -1387.566228 0.000853 BFGS: 9847 21:37:19 -1387.566237 0.000853 BFGS: 9848 21:37:20 -1387.566236 0.000853 BFGS: 9849 21:37:20 -1387.566228 0.000853 BFGS: 9850 21:37:20 -1387.566237 0.000853 BFGS: 9851 21:37:20 -1387.566236 0.000853 BFGS: 9852 21:37:20 -1387.566228 0.000853 BFGS: 9853 21:37:20 -1387.566237 0.000853 BFGS: 9854 21:37:20 -1387.566236 0.000853 BFGS: 9855 21:37:21 -1387.566228 0.000853 BFGS: 9856 21:37:21 -1387.566237 0.000853 BFGS: 9857 21:37:21 -1387.566236 0.000853 BFGS: 9858 21:37:21 -1387.566228 0.000853 BFGS: 9859 21:37:21 -1387.566237 0.000853 BFGS: 9860 21:37:21 -1387.573853 0.046072 BFGS: 9861 21:37:21 -1387.566232 0.000853 BFGS: 9862 21:37:22 -1387.566224 0.000853 BFGS: 9863 21:37:22 -1387.566232 0.000853 BFGS: 9864 21:37:22 -1387.566228 0.000853 BFGS: 9865 21:37:22 -1387.566237 0.000853 BFGS: 9866 21:37:22 -1387.566229 0.000853 BFGS: 9867 21:37:22 -1387.566237 0.000853 BFGS: 9868 21:37:22 -1387.566237 0.000853 BFGS: 9869 21:37:23 -1387.566228 0.000853 BFGS: 9870 21:37:23 -1387.566237 0.000853 BFGS: 9871 21:37:23 -1387.566237 0.000853 BFGS: 9872 21:37:23 -1387.566228 0.000853 BFGS: 9873 21:37:23 -1387.566237 0.000853 BFGS: 9874 21:37:23 -1387.566237 0.000853 BFGS: 9875 21:37:24 -1387.566228 0.000853 BFGS: 9876 21:37:24 -1387.566237 0.000853 BFGS: 9877 21:37:24 -1387.566237 0.000853 BFGS: 9878 21:37:24 -1387.566228 0.000853 BFGS: 9879 21:37:24 -1387.566237 0.000853 BFGS: 9880 21:37:24 -1387.566237 0.000853 BFGS: 9881 21:37:24 -1387.566228 0.000853 BFGS: 9882 21:37:24 -1387.566237 0.000853 BFGS: 9883 21:37:25 -1387.566237 0.000853 BFGS: 9884 21:37:25 -1387.566228 0.000853 BFGS: 9885 21:37:25 -1387.566237 0.000853 BFGS: 9886 21:37:25 -1387.566237 0.000853 BFGS: 9887 21:37:25 -1387.566228 0.000853 BFGS: 9888 21:37:25 -1387.566237 0.000853 BFGS: 9889 21:37:26 -1387.566237 0.000853 BFGS: 9890 21:37:26 -1387.566228 0.000853 BFGS: 9891 21:37:26 -1387.566237 0.000853 BFGS: 9892 21:37:26 -1387.566236 0.000853 BFGS: 9893 21:37:26 -1387.566228 0.000853 BFGS: 9894 21:37:26 -1387.566237 0.000853 BFGS: 9895 21:37:26 -1387.566236 0.000853 BFGS: 9896 21:37:27 -1387.566228 0.000853 BFGS: 9897 21:37:27 -1387.566237 0.000853 BFGS: 9898 21:37:27 -1387.566236 0.000853 BFGS: 9899 21:37:27 -1387.566228 0.000853 BFGS: 9900 21:37:27 -1387.566237 0.000853 BFGS: 9901 21:37:27 -1387.566236 0.000853 BFGS: 9902 21:37:27 -1387.566228 0.000853 BFGS: 9903 21:37:28 -1387.566237 0.000853 BFGS: 9904 21:37:28 -1387.566236 0.000853 BFGS: 9905 21:37:28 -1387.566228 0.000853 BFGS: 9906 21:37:28 -1387.566237 0.000853 BFGS: 9907 21:37:28 -1387.566236 0.000853 BFGS: 9908 21:37:28 -1387.566228 0.000853 BFGS: 9909 21:37:28 -1387.566237 0.000853 BFGS: 9910 21:37:28 -1387.566236 0.000853 BFGS: 9911 21:37:29 -1387.566228 0.000853 BFGS: 9912 21:37:29 -1387.566237 0.000853 BFGS: 9913 21:37:29 -1387.566236 0.000853 BFGS: 9914 21:37:29 -1387.566228 0.000853 BFGS: 9915 21:37:29 -1387.573853 0.046072 BFGS: 9916 21:37:29 -1387.566228 0.000853 BFGS: 9917 21:37:29 -1387.566228 0.000853 BFGS: 9918 21:37:30 -1387.566232 0.000853 BFGS: 9919 21:37:30 -1387.566228 0.000853 BFGS: 9920 21:37:30 -1387.566237 0.000853 BFGS: 9921 21:37:30 -1387.566229 0.000853 BFGS: 9922 21:37:30 -1387.566237 0.000853 BFGS: 9923 21:37:30 -1387.566237 0.000853 BFGS: 9924 21:37:30 -1387.566228 0.000853 BFGS: 9925 21:37:31 -1387.566237 0.000853 BFGS: 9926 21:37:31 -1387.566237 0.000853 BFGS: 9927 21:37:31 -1387.566228 0.000853 BFGS: 9928 21:37:31 -1387.566237 0.000853 BFGS: 9929 21:37:31 -1387.566237 0.000853 BFGS: 9930 21:37:31 -1387.566228 0.000853 BFGS: 9931 21:37:32 -1387.566237 0.000853 BFGS: 9932 21:37:32 -1387.566237 0.000853 BFGS: 9933 21:37:32 -1387.566228 0.000853 BFGS: 9934 21:37:32 -1387.566237 0.000853 BFGS: 9935 21:37:32 -1387.566237 0.000853 BFGS: 9936 21:37:32 -1387.566228 0.000853 BFGS: 9937 21:37:32 -1387.566237 0.000853 BFGS: 9938 21:37:32 -1387.566237 0.000853 BFGS: 9939 21:37:33 -1387.566228 0.000853 BFGS: 9940 21:37:33 -1387.566237 0.000853 BFGS: 9941 21:37:33 -1387.566237 0.000853 BFGS: 9942 21:37:33 -1387.566228 0.000853 BFGS: 9943 21:37:33 -1387.566237 0.000853 BFGS: 9944 21:37:33 -1387.566237 0.000853 BFGS: 9945 21:37:33 -1387.566228 0.000853 BFGS: 9946 21:37:34 -1387.566237 0.000853 BFGS: 9947 21:37:34 -1387.566236 0.000853 BFGS: 9948 21:37:34 -1387.566228 0.000853 BFGS: 9949 21:37:34 -1387.566237 0.000853 BFGS: 9950 21:37:34 -1387.566236 0.000853 BFGS: 9951 21:37:34 -1387.566228 0.000853 BFGS: 9952 21:37:35 -1387.566237 0.000853 BFGS: 9953 21:37:35 -1387.566236 0.000853 BFGS: 9954 21:37:35 -1387.566228 0.000853 BFGS: 9955 21:37:35 -1387.566237 0.000853 BFGS: 9956 21:37:35 -1387.566236 0.000853 BFGS: 9957 21:37:35 -1387.566228 0.000853 BFGS: 9958 21:37:35 -1387.566237 0.000853 BFGS: 9959 21:37:36 -1387.566236 0.000853 BFGS: 9960 21:37:36 -1387.566228 0.000853 BFGS: 9961 21:37:36 -1387.566237 0.000853 BFGS: 9962 21:37:36 -1387.566236 0.000853 BFGS: 9963 21:37:36 -1387.566228 0.000853 BFGS: 9964 21:37:36 -1387.566237 0.000853 BFGS: 9965 21:37:36 -1387.566236 0.000853 BFGS: 9966 21:37:37 -1387.566228 0.000853 BFGS: 9967 21:37:37 -1387.566237 0.000853 BFGS: 9968 21:37:37 -1387.566236 0.000853 BFGS: 9969 21:37:37 -1387.566228 0.000853 BFGS: 9970 21:37:37 -1387.573853 0.046072 BFGS: 9971 21:37:37 -1387.566228 0.000853 BFGS: 9972 21:37:37 -1387.566228 0.000853 BFGS: 9973 21:37:38 -1387.566232 0.000853 BFGS: 9974 21:37:38 -1387.566228 0.000853 BFGS: 9975 21:37:38 -1387.566237 0.000853 BFGS: 9976 21:37:38 -1387.566229 0.000853 BFGS: 9977 21:37:38 -1387.566237 0.000853 BFGS: 9978 21:37:38 -1387.566237 0.000853 BFGS: 9979 21:37:38 -1387.566228 0.000853 BFGS: 9980 21:37:39 -1387.566237 0.000853 BFGS: 9981 21:37:39 -1387.566237 0.000853 BFGS: 9982 21:37:39 -1387.566228 0.000853 BFGS: 9983 21:37:39 -1387.566237 0.000853 BFGS: 9984 21:37:39 -1387.566237 0.000853 BFGS: 9985 21:37:39 -1387.566228 0.000853 BFGS: 9986 21:37:39 -1387.566237 0.000853 BFGS: 9987 21:37:40 -1387.566237 0.000853 BFGS: 9988 21:37:40 -1387.566228 0.000853 BFGS: 9989 21:37:40 -1387.566237 0.000853 BFGS: 9990 21:37:40 -1387.566237 0.000853 BFGS: 9991 21:37:40 -1387.566228 0.000853 BFGS: 9992 21:37:40 -1387.566237 0.000853 BFGS: 9993 21:37:40 -1387.566237 0.000853 BFGS: 9994 21:37:41 -1387.566228 0.000853 BFGS: 9995 21:37:41 -1387.566237 0.000853 BFGS: 9996 21:37:41 -1387.566237 0.000853 BFGS: 9997 21:37:41 -1387.566228 0.000853 BFGS: 9998 21:37:41 -1387.566237 0.000853 BFGS: 9999 21:37:41 -1387.566237 0.000853 BFGS: 10000 21:37:41 -1387.566228 0.000853 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.139089007937148e-06 eV/Angstrom Maximum stress component: 6.723316272861961e-06 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', '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', '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', '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 = [[0.00000000e+00 5.88292944e-30 0.00000000e+00] [4.04117159e-30 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.04479566e-30] [5.00000000e-01 2.42215680e-30 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [9.16357852e-01 9.16357852e-01 9.16357852e-01] [8.36421483e-02 5.83642148e-01 4.16357852e-01] [5.83642148e-01 4.16357852e-01 8.36421483e-02] [4.16357852e-01 8.36421483e-02 5.83642148e-01] [6.66357852e-01 1.66357852e-01 8.33642148e-01] [3.33642148e-01 3.33642148e-01 3.33642148e-01] [1.66357852e-01 8.33642148e-01 6.66357852e-01] [8.33642148e-01 6.66357852e-01 1.66357852e-01] [1.66357852e-01 6.66357852e-01 8.33642148e-01] [6.66357852e-01 8.33642148e-01 1.66357852e-01] [8.33642148e-01 1.66357852e-01 6.66357852e-01] [5.83642148e-01 8.36421483e-02 4.16357852e-01] [8.36421483e-02 4.16357852e-01 5.83642148e-01] [4.16357852e-01 5.83642148e-01 8.36421483e-02] [9.16357852e-01 4.16357852e-01 4.16357852e-01] [8.36421483e-02 8.36421483e-02 9.16357852e-01] [5.83642148e-01 9.16357852e-01 5.83642148e-01] [6.66357852e-01 6.66357852e-01 3.33642148e-01] [3.33642148e-01 8.33642148e-01 8.33642148e-01] [1.66357852e-01 3.33642148e-01 1.66357852e-01] [1.66357852e-01 1.66357852e-01 3.33642148e-01] [6.66357852e-01 3.33642148e-01 6.66357852e-01] [5.83642148e-01 5.83642148e-01 9.16357852e-01] [8.36421483e-02 9.16357852e-01 8.36421483e-02] [4.16357852e-01 9.16357852e-01 4.16357852e-01] [9.16357852e-01 8.36421483e-02 8.36421483e-02] [8.33642148e-01 3.33642148e-01 8.33642148e-01] [3.33642148e-01 6.66357852e-01 6.66357852e-01] [3.33642148e-01 1.66357852e-01 1.66357852e-01] [9.16357852e-01 5.83642148e-01 5.83642148e-01] [4.16357852e-01 4.16357852e-01 9.16357852e-01] [8.33642148e-01 8.33642148e-01 3.33642148e-01] [4.49329952e-01 4.49329952e-01 3.04859638e-01] [5.50670048e-01 5.06700485e-02 8.04859638e-01] [5.06700485e-02 9.49329952e-01 6.95140362e-01] [9.49329952e-01 5.50670048e-01 1.95140362e-01] [3.04859638e-01 4.49329952e-01 4.49329952e-01] [8.04859638e-01 5.50670048e-01 5.06700485e-02] [6.95140362e-01 5.06700485e-02 9.49329952e-01] [1.95140362e-01 9.49329952e-01 5.50670048e-01] [4.49329952e-01 3.04859638e-01 4.49329952e-01] [5.06700485e-02 8.04859638e-01 5.50670048e-01] [9.49329952e-01 6.95140362e-01 5.06700485e-02] [5.50670048e-01 1.95140362e-01 9.49329952e-01] [1.99329952e-01 6.99329952e-01 4.45140362e-01] [8.00670048e-01 8.00670048e-01 9.45140362e-01] [6.99329952e-01 3.00670048e-01 5.48596380e-02] [3.00670048e-01 1.99329952e-01 5.54859638e-01] [1.99329952e-01 5.54859638e-01 3.00670048e-01] [3.00670048e-01 5.48596380e-02 6.99329952e-01] [8.00670048e-01 9.45140362e-01 8.00670048e-01] [6.99329952e-01 4.45140362e-01 1.99329952e-01] [5.48596380e-02 6.99329952e-01 3.00670048e-01] [5.54859638e-01 3.00670048e-01 1.99329952e-01] [4.45140362e-01 1.99329952e-01 6.99329952e-01] [9.45140362e-01 8.00670048e-01 8.00670048e-01] [6.99329952e-01 1.99329952e-01 4.45140362e-01] [1.99329952e-01 3.00670048e-01 5.54859638e-01] [3.00670048e-01 6.99329952e-01 5.48596380e-02] [4.45140362e-01 6.99329952e-01 1.99329952e-01] [5.54859638e-01 1.99329952e-01 3.00670048e-01] [5.48596380e-02 3.00670048e-01 6.99329952e-01] [1.99329952e-01 4.45140362e-01 6.99329952e-01] [3.00670048e-01 5.54859638e-01 1.99329952e-01] [6.99329952e-01 5.48596380e-02 3.00670048e-01] [5.06700485e-02 5.50670048e-01 8.04859638e-01] [5.50670048e-01 9.49329952e-01 1.95140362e-01] [9.49329952e-01 5.06700485e-02 6.95140362e-01] [5.06700485e-02 6.95140362e-01 9.49329952e-01] [9.49329952e-01 1.95140362e-01 5.50670048e-01] [5.50670048e-01 8.04859638e-01 5.06700485e-02] [1.95140362e-01 5.50670048e-01 9.49329952e-01] [6.95140362e-01 9.49329952e-01 5.06700485e-02] [8.04859638e-01 5.06700485e-02 5.50670048e-01] [4.49329952e-01 9.49329952e-01 8.04859638e-01] [5.50670048e-01 5.50670048e-01 3.04859638e-01] [5.06700485e-02 4.49329952e-01 1.95140362e-01] [3.04859638e-01 9.49329952e-01 9.49329952e-01] [6.95140362e-01 5.50670048e-01 4.49329952e-01] [1.95140362e-01 4.49329952e-01 5.06700485e-02] [4.49329952e-01 8.04859638e-01 9.49329952e-01] [5.06700485e-02 3.04859638e-01 5.06700485e-02] [5.50670048e-01 6.95140362e-01 4.49329952e-01] [1.99329952e-01 1.99329952e-01 9.45140362e-01] [8.00670048e-01 3.00670048e-01 4.45140362e-01] [6.99329952e-01 8.00670048e-01 5.54859638e-01] [1.99329952e-01 5.48596380e-02 8.00670048e-01] [8.00670048e-01 4.45140362e-01 3.00670048e-01] [6.99329952e-01 9.45140362e-01 6.99329952e-01] [5.48596380e-02 1.99329952e-01 8.00670048e-01] [5.54859638e-01 8.00670048e-01 6.99329952e-01] [9.45140362e-01 3.00670048e-01 3.00670048e-01] [6.99329952e-01 6.99329952e-01 9.45140362e-01] [1.99329952e-01 8.00670048e-01 5.48596380e-02] [5.54859638e-01 6.99329952e-01 8.00670048e-01] [5.48596380e-02 8.00670048e-01 1.99329952e-01] [1.99329952e-01 9.45140362e-01 1.99329952e-01] [6.99329952e-01 5.54859638e-01 8.00670048e-01] [5.06700485e-02 5.06700485e-02 3.04859638e-01] [5.50670048e-01 4.49329952e-01 6.95140362e-01] [5.06700485e-02 1.95140362e-01 4.49329952e-01] [5.50670048e-01 3.04859638e-01 5.50670048e-01] [1.95140362e-01 5.06700485e-02 4.49329952e-01] [6.95140362e-01 4.49329952e-01 5.50670048e-01] [9.49329952e-01 4.49329952e-01 8.04859638e-01] [4.49329952e-01 5.50670048e-01 6.95140362e-01] [8.04859638e-01 4.49329952e-01 9.49329952e-01] [3.04859638e-01 5.50670048e-01 5.50670048e-01] [9.49329952e-01 3.04859638e-01 9.49329952e-01] [4.49329952e-01 6.95140362e-01 5.50670048e-01] [3.00670048e-01 8.00670048e-01 4.45140362e-01] [8.00670048e-01 1.99329952e-01 5.48596380e-02] [8.00670048e-01 5.48596380e-02 1.99329952e-01] [3.00670048e-01 9.45140362e-01 3.00670048e-01] [9.45140362e-01 1.99329952e-01 1.99329952e-01] [4.45140362e-01 8.00670048e-01 3.00670048e-01] [8.00670048e-01 6.99329952e-01 5.54859638e-01] [9.45140362e-01 6.99329952e-01 6.99329952e-01] [8.00670048e-01 5.54859638e-01 6.99329952e-01] [4.49329952e-01 5.06700485e-02 1.95140362e-01] [4.49329952e-01 1.95140362e-01 5.06700485e-02] [3.04859638e-01 5.06700485e-02 5.06700485e-02] [9.49329952e-01 9.49329952e-01 3.04859638e-01] [8.04859638e-01 9.49329952e-01 4.49329952e-01] [9.49329952e-01 8.04859638e-01 4.49329952e-01] [3.00670048e-01 3.00670048e-01 9.45140362e-01] [3.00670048e-01 4.45140362e-01 8.00670048e-01] [4.45140362e-01 3.00670048e-01 8.00670048e-01]] cellpar = Cell([[34.214769140475354, 2.5373750097808437e-30, -6.5041765727045425e-31], [-1.0218184850981425e-31, 34.214769140475354, 8.591487771837066e-17], [2.1513633219425836e-32, 8.591487771836927e-17, 34.214769140475354]]) forces = [[-5.62306120e-31 5.62306120e-31 1.41197684e-48] [-1.68691836e-30 -5.06075508e-30 -1.12461224e-30] [-1.12461224e-30 -1.68691836e-30 5.62306120e-31] [-1.12461224e-30 -6.74767344e-30 -2.24922448e-30] [-1.12461224e-30 3.37383672e-30 5.06075508e-30] [ 2.81153060e-30 1.12461224e-30 8.99689792e-30] [ 1.12461224e-30 2.81153060e-30 5.34190814e-30] [-2.03236609e-63 2.81153060e-30 1.01215102e-29] [-8.96611709e-07 -8.96611709e-07 -8.96611709e-07] [ 8.96611709e-07 8.96611709e-07 -8.96611709e-07] [ 8.96611709e-07 -8.96611709e-07 8.96611709e-07] [-8.96611709e-07 8.96611709e-07 8.96611709e-07] [-8.96611709e-07 -8.96611709e-07 8.96611709e-07] [ 8.96611709e-07 8.96611709e-07 8.96611709e-07] [-8.96611709e-07 8.96611709e-07 -8.96611709e-07] [ 8.96611709e-07 -8.96611709e-07 -8.96611709e-07] [-8.96611709e-07 -8.96611709e-07 8.96611709e-07] [-8.96611709e-07 8.96611709e-07 -8.96611709e-07] [ 8.96611709e-07 -8.96611709e-07 -8.96611709e-07] [ 8.96611709e-07 8.96611709e-07 -8.96611709e-07] [ 8.96611709e-07 -8.96611709e-07 8.96611709e-07] [-8.96611709e-07 8.96611709e-07 8.96611709e-07] [-8.96611709e-07 -8.96611709e-07 -8.96611709e-07] [ 8.96611709e-07 8.96611709e-07 -8.96611709e-07] [ 8.96611709e-07 -8.96611709e-07 8.96611709e-07] [-8.96611709e-07 -8.96611709e-07 8.96611709e-07] [ 8.96611709e-07 8.96611709e-07 8.96611709e-07] [-8.96611709e-07 8.96611709e-07 -8.96611709e-07] [-8.96611709e-07 -8.96611709e-07 8.96611709e-07] [-8.96611709e-07 8.96611709e-07 -8.96611709e-07] [ 8.96611709e-07 8.96611709e-07 -8.96611709e-07] [ 8.96611709e-07 -8.96611709e-07 8.96611709e-07] [-8.96611709e-07 -8.96611709e-07 -8.96611709e-07] [-8.96611709e-07 8.96611709e-07 8.96611709e-07] [ 8.96611709e-07 8.96611709e-07 8.96611709e-07] [ 8.96611709e-07 -8.96611709e-07 -8.96611709e-07] [ 8.96611709e-07 -8.96611709e-07 -8.96611709e-07] [-8.96611709e-07 8.96611709e-07 8.96611709e-07] [-8.96611709e-07 -8.96611709e-07 -8.96611709e-07] [ 8.96611709e-07 8.96611709e-07 8.96611709e-07] [-1.13908901e-06 -1.13908901e-06 1.77038086e-07] [ 1.13908901e-06 1.13908901e-06 1.77038086e-07] [ 1.13908901e-06 -1.13908901e-06 -1.77038086e-07] [-1.13908901e-06 1.13908901e-06 -1.77038086e-07] [ 1.77038086e-07 -1.13908901e-06 -1.13908901e-06] [ 1.77038086e-07 1.13908901e-06 1.13908901e-06] [-1.77038086e-07 1.13908901e-06 -1.13908901e-06] [-1.77038086e-07 -1.13908901e-06 1.13908901e-06] [-1.13908901e-06 1.77038086e-07 -1.13908901e-06] [ 1.13908901e-06 1.77038086e-07 1.13908901e-06] [-1.13908901e-06 -1.77038086e-07 1.13908901e-06] [ 1.13908901e-06 -1.77038086e-07 -1.13908901e-06] [-1.13908901e-06 -1.13908901e-06 -1.77038086e-07] [ 1.13908901e-06 1.13908901e-06 -1.77038086e-07] [-1.13908901e-06 1.13908901e-06 1.77038086e-07] [ 1.13908901e-06 -1.13908901e-06 1.77038086e-07] [-1.13908901e-06 1.77038086e-07 1.13908901e-06] [ 1.13908901e-06 1.77038086e-07 -1.13908901e-06] [ 1.13908901e-06 -1.77038086e-07 1.13908901e-06] [-1.13908901e-06 -1.77038086e-07 -1.13908901e-06] [ 1.77038086e-07 -1.13908901e-06 1.13908901e-06] [ 1.77038086e-07 1.13908901e-06 -1.13908901e-06] [-1.77038086e-07 -1.13908901e-06 -1.13908901e-06] [-1.77038086e-07 1.13908901e-06 1.13908901e-06] [-1.13908901e-06 -1.13908901e-06 -1.77038086e-07] [-1.13908901e-06 1.13908901e-06 1.77038086e-07] [ 1.13908901e-06 -1.13908901e-06 1.77038086e-07] [-1.77038086e-07 -1.13908901e-06 -1.13908901e-06] [ 1.77038086e-07 -1.13908901e-06 1.13908901e-06] [ 1.77038086e-07 1.13908901e-06 -1.13908901e-06] [-1.13908901e-06 -1.77038086e-07 -1.13908901e-06] [ 1.13908901e-06 1.77038086e-07 -1.13908901e-06] [-1.13908901e-06 1.77038086e-07 1.13908901e-06] [ 1.13908901e-06 1.13908901e-06 1.77038086e-07] [ 1.13908901e-06 -1.13908901e-06 -1.77038086e-07] [-1.13908901e-06 1.13908901e-06 -1.77038086e-07] [ 1.13908901e-06 -1.77038086e-07 -1.13908901e-06] [-1.13908901e-06 -1.77038086e-07 1.13908901e-06] [ 1.13908901e-06 1.77038086e-07 1.13908901e-06] [-1.77038086e-07 1.13908901e-06 -1.13908901e-06] [-1.77038086e-07 -1.13908901e-06 1.13908901e-06] [ 1.77038086e-07 1.13908901e-06 1.13908901e-06] [-1.13908901e-06 -1.13908901e-06 1.77038086e-07] [ 1.13908901e-06 1.13908901e-06 1.77038086e-07] [ 1.13908901e-06 -1.13908901e-06 -1.77038086e-07] [ 1.77038086e-07 -1.13908901e-06 -1.13908901e-06] [-1.77038086e-07 1.13908901e-06 -1.13908901e-06] [-1.77038086e-07 -1.13908901e-06 1.13908901e-06] [-1.13908901e-06 1.77038086e-07 -1.13908901e-06] [ 1.13908901e-06 1.77038086e-07 1.13908901e-06] [ 1.13908901e-06 -1.77038086e-07 -1.13908901e-06] [-1.13908901e-06 -1.13908901e-06 -1.77038086e-07] [ 1.13908901e-06 1.13908901e-06 -1.77038086e-07] [-1.13908901e-06 1.13908901e-06 1.77038086e-07] [-1.13908901e-06 1.77038086e-07 1.13908901e-06] [ 1.13908901e-06 -1.77038086e-07 1.13908901e-06] [-1.13908901e-06 -1.77038086e-07 -1.13908901e-06] [ 1.77038086e-07 -1.13908901e-06 1.13908901e-06] [ 1.77038086e-07 1.13908901e-06 -1.13908901e-06] [-1.77038086e-07 1.13908901e-06 1.13908901e-06] [-1.13908901e-06 -1.13908901e-06 -1.77038086e-07] [-1.13908901e-06 1.13908901e-06 1.77038086e-07] [ 1.77038086e-07 -1.13908901e-06 1.13908901e-06] [ 1.77038086e-07 1.13908901e-06 -1.13908901e-06] [-1.13908901e-06 -1.77038086e-07 -1.13908901e-06] [-1.13908901e-06 1.77038086e-07 1.13908901e-06] [ 1.13908901e-06 1.13908901e-06 1.77038086e-07] [ 1.13908901e-06 -1.13908901e-06 -1.77038086e-07] [ 1.13908901e-06 -1.77038086e-07 -1.13908901e-06] [ 1.13908901e-06 1.77038086e-07 1.13908901e-06] [-1.77038086e-07 1.13908901e-06 -1.13908901e-06] [-1.77038086e-07 -1.13908901e-06 1.13908901e-06] [-1.13908901e-06 -1.13908901e-06 1.77038086e-07] [-1.13908901e-06 1.13908901e-06 -1.77038086e-07] [ 1.77038086e-07 -1.13908901e-06 -1.13908901e-06] [ 1.77038086e-07 1.13908901e-06 1.13908901e-06] [-1.13908901e-06 1.77038086e-07 -1.13908901e-06] [-1.13908901e-06 -1.77038086e-07 1.13908901e-06] [ 1.13908901e-06 1.13908901e-06 -1.77038086e-07] [ 1.13908901e-06 -1.13908901e-06 1.77038086e-07] [ 1.13908901e-06 1.77038086e-07 -1.13908901e-06] [ 1.13908901e-06 -1.77038086e-07 1.13908901e-06] [-1.77038086e-07 -1.13908901e-06 -1.13908901e-06] [-1.77038086e-07 1.13908901e-06 1.13908901e-06] [ 1.13908901e-06 -1.13908901e-06 1.77038086e-07] [-1.77038086e-07 -1.13908901e-06 -1.13908901e-06] [ 1.13908901e-06 1.77038086e-07 -1.13908901e-06] [-1.13908901e-06 1.13908901e-06 -1.77038086e-07] [-1.13908901e-06 -1.77038086e-07 1.13908901e-06] [ 1.77038086e-07 1.13908901e-06 1.13908901e-06] [-1.13908901e-06 -1.13908901e-06 1.77038086e-07] [ 1.77038086e-07 -1.13908901e-06 -1.13908901e-06] [-1.13908901e-06 1.77038086e-07 -1.13908901e-06] [ 1.13908901e-06 1.13908901e-06 -1.77038086e-07] [ 1.13908901e-06 -1.77038086e-07 1.13908901e-06] [-1.77038086e-07 1.13908901e-06 1.13908901e-06]] stress = [-6.72331627e-06 -6.72331627e-06 -6.72331627e-06 -6.20123263e-22 -8.98487299e-34 -4.05620523e-50] energy per atom = -10.202692854982358 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0