element(s): ['Si'] AFLOW prototype label: A_mC164_15_e20f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['25.5153', '0.59626185', '0.38807304', '85.6678', '0.5018589', '0.68877825', '0.96352682', '0.39618647', '0.85290647', '0.066655781', '0.19885487', '0.85161909', '0.93394953', '0.32543919', '0.90872025', '0.95961914', '0.50215183', '0.39194115', '0.3160815', '0.19689941', '0.45947298', '0.2475486', '0.3176402', '0.2268061', '0.13306616', '0.35835738', '0.74433636', '0.76915545', '0.24636872', '0.32359862', '0.22635453', '0.12155393', '0.30617288', '0.092719903', '0.23378721', '0.44585184', '0.099109512', '0.39907312', '0.76670646', '0.88208696', '0.40378522', '0.46313645', '0.74291846', '0.18744694', '0.52487726', '0.65186183', '0.50503416', '0.39433722', '0.67549036', '0.32193311', '0.43434955', '0.610825', '0.50714113', '0.55091352', '0.89443078', '0.35966828', '0.33102234', '0.78459971', '0.3807846', '0.36635198', '0.90960313', '0.26587063', '0.36114403', '0.039715317', '0.39377295'] model name: Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.4981411 0.25 ] [0.31122175 0.96352682 0.60381353] [0.14709353 0.06665578 0.80114513] [0.14838091 0.93394953 0.67456081] [0.09127975 0.95961914 0.49784817] [0.60805885 0.3160815 0.80310059] [0.54052702 0.2475486 0.6823598 ] [0.7731939 0.13306616 0.64164262] [0.25566364 0.76915545 0.75363128] [0.67640138 0.22635453 0.87844607] [0.69382712 0.0927199 0.76621279] [0.55414816 0.09910951 0.60092688] [0.23329354 0.88208696 0.59621478] [0.53686355 0.74291846 0.81255306] [0.47512274 0.65186183 0.49496584] [0.60566278 0.67549036 0.67806689] [0.56565045 0.610825 0.49285887] [0.44908648 0.89443078 0.64033172] [0.66897766 0.78459971 0.6192154 ] [0.63364802 0.90960313 0.73412937] [0.63885597 0.03971532 0.60622705]] spacegroup = 15 cell = [[25.5153, 0, 0], [0, 15.2138, 0], [0.74797334784504, 0, 9.8735089563394]] ========================================= Step Time Energy fmax BFGS: 0 16:10:11 -269.411454 14.3457 BFGS: 1 16:10:12 -276.724832 13.9237 BFGS: 2 16:10:12 -282.290101 13.5460 BFGS: 3 16:10:12 -291.317263 14.4110 BFGS: 4 16:10:13 -301.779787 14.2619 BFGS: 5 16:10:13 -312.122448 13.5067 BFGS: 6 16:10:13 -321.292046 12.3672 BFGS: 7 16:10:14 -330.076475 11.2214 BFGS: 8 16:10:14 -338.798926 10.0692 BFGS: 9 16:10:14 -347.147323 8.7780 BFGS: 10 16:10:14 -355.205499 8.5102 BFGS: 11 16:10:15 -363.147685 8.2577 BFGS: 12 16:10:15 -371.137983 7.9748 BFGS: 13 16:10:16 -379.036656 8.3697 BFGS: 14 16:10:16 -386.341086 7.7141 BFGS: 15 16:10:16 -393.303115 7.1120 BFGS: 16 16:10:17 -400.163643 6.5266 BFGS: 17 16:10:17 -406.733531 5.7876 BFGS: 18 16:10:17 -413.095960 5.0311 BFGS: 19 16:10:17 -419.050716 4.0288 BFGS: 20 16:10:18 -424.518078 4.2821 BFGS: 21 16:10:18 -429.571786 5.1638 BFGS: 22 16:10:18 -433.825743 2.9452 BFGS: 23 16:10:19 -435.997975 1.7732 BFGS: 24 16:10:19 -437.050568 2.0047 BFGS: 25 16:10:19 -438.904870 4.4421 BFGS: 26 16:10:20 -440.659689 6.3634 BFGS: 27 16:10:20 -442.022111 6.7987 BFGS: 28 16:10:20 -443.337660 4.9901 BFGS: 29 16:10:21 -445.496795 4.2599 BFGS: 30 16:10:21 -448.443761 2.1816 BFGS: 31 16:10:21 -450.327613 1.8470 BFGS: 32 16:10:22 -451.655201 2.2680 BFGS: 33 16:10:22 -452.738750 2.3337 BFGS: 34 16:10:22 -453.919858 1.6268 BFGS: 35 16:10:23 -454.931768 2.6139 BFGS: 36 16:10:23 -455.988099 3.6095 BFGS: 37 16:10:23 -456.851384 4.4111 BFGS: 38 16:10:24 -458.422551 3.8315 BFGS: 39 16:10:24 -460.019380 2.9775 BFGS: 40 16:10:24 -460.800823 3.8956 BFGS: 41 16:10:25 -461.813411 1.2965 BFGS: 42 16:10:25 -462.293499 1.2500 BFGS: 43 16:10:25 -462.870457 1.3774 BFGS: 44 16:10:25 -463.290677 1.4848 BFGS: 45 16:10:26 -463.845665 1.5200 BFGS: 46 16:10:26 -464.436368 1.5560 BFGS: 47 16:10:26 -464.921376 1.5528 BFGS: 48 16:10:27 -465.378133 1.5241 BFGS: 49 16:10:27 -465.831202 1.5089 BFGS: 50 16:10:27 -466.257358 1.4728 BFGS: 51 16:10:28 -466.673418 1.4441 BFGS: 52 16:10:28 -467.067953 1.3998 BFGS: 53 16:10:29 -467.446063 1.3583 BFGS: 54 16:10:29 -467.802612 1.2722 BFGS: 55 16:10:29 -468.130042 1.1963 BFGS: 56 16:10:30 -468.413522 1.2755 BFGS: 57 16:10:30 -468.685646 1.2853 BFGS: 58 16:10:30 -468.929509 1.2649 BFGS: 59 16:10:31 -469.162978 1.2080 BFGS: 60 16:10:31 -469.384775 1.1042 BFGS: 61 16:10:32 -469.608438 0.9681 BFGS: 62 16:10:32 -469.824836 0.8848 BFGS: 63 16:10:32 -470.053334 0.8962 BFGS: 64 16:10:33 -470.276784 0.9455 BFGS: 65 16:10:33 -470.521217 0.9290 BFGS: 66 16:10:33 -470.786814 0.9210 BFGS: 67 16:10:34 -471.064953 0.9097 BFGS: 68 16:10:34 -471.366822 0.8867 BFGS: 69 16:10:34 -471.670702 0.8782 BFGS: 70 16:10:35 -472.000478 0.9537 BFGS: 71 16:10:35 -472.318960 0.9821 BFGS: 72 16:10:36 -472.670178 1.0055 BFGS: 73 16:10:36 -472.994943 1.0475 BFGS: 74 16:10:37 -473.343341 1.0172 BFGS: 75 16:10:37 -473.682439 1.0537 BFGS: 76 16:10:37 -474.022204 0.9981 BFGS: 77 16:10:38 -474.362511 1.0125 BFGS: 78 16:10:38 -474.688014 0.9421 BFGS: 79 16:10:39 -475.017749 0.9285 BFGS: 80 16:10:39 -475.322293 0.8592 BFGS: 81 16:10:39 -475.633617 0.8436 BFGS: 82 16:10:40 -475.910325 0.7998 BFGS: 83 16:10:40 -476.200609 0.8284 BFGS: 84 16:10:40 -476.442757 0.7304 BFGS: 85 16:10:41 -476.708364 0.7870 BFGS: 86 16:10:41 -476.922726 0.6797 BFGS: 87 16:10:41 -477.131809 0.5849 BFGS: 88 16:10:42 -477.308523 0.7731 BFGS: 89 16:10:42 -477.477835 0.8659 BFGS: 90 16:10:42 -477.655855 0.7208 BFGS: 91 16:10:43 -477.829052 0.6175 BFGS: 92 16:10:43 -478.001351 0.6124 BFGS: 93 16:10:44 -478.175522 0.6075 BFGS: 94 16:10:44 -478.346612 0.7350 BFGS: 95 16:10:44 -478.554900 0.6302 BFGS: 96 16:10:45 -478.743773 0.6626 BFGS: 97 16:10:45 -478.982132 0.6356 BFGS: 98 16:10:45 -479.191697 0.5925 BFGS: 99 16:10:46 -479.442021 0.6425 BFGS: 100 16:10:46 -479.688336 0.6509 BFGS: 101 16:10:46 -479.968112 0.7002 BFGS: 102 16:10:47 -480.220495 0.7626 BFGS: 103 16:10:47 -480.453542 0.8103 BFGS: 104 16:10:47 -480.656980 0.7326 BFGS: 105 16:10:48 -480.860649 0.6177 BFGS: 106 16:10:48 -481.083073 0.9360 BFGS: 107 16:10:48 -481.300423 0.9518 BFGS: 108 16:10:49 -481.464879 1.0796 BFGS: 109 16:10:49 -481.696409 1.5880 BFGS: 110 16:10:49 -481.911914 0.6891 BFGS: 111 16:10:50 -482.038794 0.6252 BFGS: 112 16:10:50 -482.180822 0.5644 BFGS: 113 16:10:50 -482.308090 0.6701 BFGS: 114 16:10:51 -482.447039 0.7070 BFGS: 115 16:10:51 -482.564435 0.7488 BFGS: 116 16:10:51 -482.691712 0.6873 BFGS: 117 16:10:52 -482.784264 0.6366 BFGS: 118 16:10:52 -482.875147 0.5838 BFGS: 119 16:10:52 -482.954326 0.6140 BFGS: 120 16:10:53 -483.022107 0.4307 BFGS: 121 16:10:53 -483.191558 0.3808 BFGS: 122 16:10:54 -483.380988 0.4853 BFGS: 123 16:10:54 -483.567689 0.4480 BFGS: 124 16:10:54 -483.679743 0.4724 BFGS: 125 16:10:55 -483.754441 0.3818 BFGS: 126 16:10:55 -483.832243 0.4649 BFGS: 127 16:10:55 -483.912953 0.5269 BFGS: 128 16:10:56 -483.993043 0.8056 BFGS: 129 16:10:56 -484.139267 0.8431 BFGS: 130 16:10:56 -484.272093 0.7048 BFGS: 131 16:10:57 -484.386389 0.6517 BFGS: 132 16:10:57 -484.505590 0.6476 BFGS: 133 16:10:57 -484.597282 0.6318 BFGS: 134 16:10:58 -484.693590 0.5507 BFGS: 135 16:10:58 -484.761999 0.5028 BFGS: 136 16:10:58 -484.834271 0.4150 BFGS: 137 16:10:59 -484.890682 0.3383 BFGS: 138 16:10:59 -484.948672 0.3159 BFGS: 139 16:10:59 -484.999123 0.3120 BFGS: 140 16:11:00 -485.054090 0.3099 BFGS: 141 16:11:00 -485.104471 0.2991 BFGS: 142 16:11:00 -485.165959 0.3278 BFGS: 143 16:11:01 -485.220865 0.3195 BFGS: 144 16:11:01 -485.294446 0.3509 BFGS: 145 16:11:01 -485.362445 0.3350 BFGS: 146 16:11:02 -485.451351 0.3372 BFGS: 147 16:11:02 -485.541422 0.3246 BFGS: 148 16:11:02 -485.647598 0.5654 BFGS: 149 16:11:03 -485.706355 0.3655 BFGS: 150 16:11:03 -485.748036 0.5072 BFGS: 151 16:11:03 -485.767230 0.4870 BFGS: 152 16:11:04 -485.802386 0.2771 BFGS: 153 16:11:04 -485.840622 0.2619 BFGS: 154 16:11:04 -485.866266 0.5867 BFGS: 155 16:11:05 -485.899693 0.6509 BFGS: 156 16:11:05 -485.948377 0.6344 BFGS: 157 16:11:05 -486.014749 0.6434 BFGS: 158 16:11:06 -486.062364 0.3671 BFGS: 159 16:11:06 -486.091739 0.3877 BFGS: 160 16:11:06 -486.109018 0.3471 BFGS: 161 16:11:07 -486.128631 0.3204 BFGS: 162 16:11:07 -486.157600 0.3785 BFGS: 163 16:11:07 -486.199434 0.3706 BFGS: 164 16:11:08 -486.242029 0.3836 BFGS: 165 16:11:08 -486.277451 0.3050 BFGS: 166 16:11:08 -486.310765 0.2524 BFGS: 167 16:11:09 -486.331615 0.2368 BFGS: 168 16:11:09 -486.344589 0.2243 BFGS: 169 16:11:09 -486.357851 0.2547 BFGS: 170 16:11:10 -486.375713 0.2757 BFGS: 171 16:11:10 -486.400129 0.3393 BFGS: 172 16:11:10 -486.434378 0.3921 BFGS: 173 16:11:11 -486.470080 0.4019 BFGS: 174 16:11:11 -486.501331 0.3656 BFGS: 175 16:11:11 -486.536670 0.3002 BFGS: 176 16:11:12 -486.567926 0.2650 BFGS: 177 16:11:12 -486.598159 0.2371 BFGS: 178 16:11:12 -486.623770 0.2076 BFGS: 179 16:11:13 -486.649534 0.2058 BFGS: 180 16:11:13 -486.672491 0.2089 BFGS: 181 16:11:13 -486.696775 0.2045 BFGS: 182 16:11:14 -486.720422 0.2072 BFGS: 183 16:11:14 -486.744957 0.2164 BFGS: 184 16:11:14 -486.769758 0.2198 BFGS: 185 16:11:15 -486.794686 0.2280 BFGS: 186 16:11:15 -486.819906 0.2280 BFGS: 187 16:11:15 -486.844648 0.2334 BFGS: 188 16:11:15 -486.869501 0.2299 BFGS: 189 16:11:16 -486.893363 0.2328 BFGS: 190 16:11:16 -486.917230 0.2260 BFGS: 191 16:11:16 -486.939571 0.2276 BFGS: 192 16:11:17 -486.962035 0.2181 BFGS: 193 16:11:17 -486.982320 0.2199 BFGS: 194 16:11:17 -487.003152 0.2088 BFGS: 195 16:11:18 -487.021533 0.2110 BFGS: 196 16:11:18 -487.040634 0.2060 BFGS: 197 16:11:18 -487.057388 0.2177 BFGS: 198 16:11:19 -487.074664 0.2259 BFGS: 199 16:11:19 -487.090118 0.2358 BFGS: 200 16:11:19 -487.105862 0.2437 BFGS: 201 16:11:20 -487.120256 0.2519 BFGS: 202 16:11:20 -487.134964 0.2588 BFGS: 203 16:11:20 -487.148686 0.2653 BFGS: 204 16:11:21 -487.163007 0.2710 BFGS: 205 16:11:21 -487.176639 0.2832 BFGS: 206 16:11:21 -487.191395 0.2987 BFGS: 207 16:11:22 -487.205664 0.3176 BFGS: 208 16:11:22 -487.221714 0.3298 BFGS: 209 16:11:22 -487.237477 0.3468 BFGS: 210 16:11:23 -487.255405 0.3558 BFGS: 211 16:11:23 -487.273830 0.3689 BFGS: 212 16:11:23 -487.294160 0.3754 BFGS: 213 16:11:24 -487.316347 0.3826 BFGS: 214 16:11:24 -487.340045 0.3844 BFGS: 215 16:11:24 -487.368635 0.3811 BFGS: 216 16:11:25 -487.397703 0.3778 BFGS: 217 16:11:25 -487.431721 0.3715 BFGS: 218 16:11:25 -487.463125 0.3608 BFGS: 219 16:11:26 -487.501596 0.3553 BFGS: 220 16:11:26 -487.532591 0.3660 BFGS: 221 16:11:26 -487.573064 0.3664 BFGS: 222 16:11:27 -487.602375 0.3755 BFGS: 223 16:11:27 -487.641740 0.3861 BFGS: 224 16:11:27 -487.674814 0.4143 BFGS: 225 16:11:28 -487.711950 0.4348 BFGS: 226 16:11:28 -487.747813 0.4541 BFGS: 227 16:11:28 -487.779752 0.4511 BFGS: 228 16:11:29 -487.811770 0.4524 BFGS: 229 16:11:29 -487.839049 0.4399 BFGS: 230 16:11:29 -487.866343 0.4324 BFGS: 231 16:11:30 -487.890855 0.4200 BFGS: 232 16:11:30 -487.915023 0.4104 BFGS: 233 16:11:30 -487.937823 0.4002 BFGS: 234 16:11:31 -487.960155 0.3912 BFGS: 235 16:11:31 -487.981837 0.3828 BFGS: 236 16:11:32 -488.003031 0.3750 BFGS: 237 16:11:32 -488.023986 0.3681 BFGS: 238 16:11:32 -488.044377 0.3617 BFGS: 239 16:11:32 -488.064908 0.3560 BFGS: 240 16:11:33 -488.084597 0.3511 BFGS: 241 16:11:33 -488.104996 0.3521 BFGS: 242 16:11:33 -488.123971 0.3503 BFGS: 243 16:11:34 -488.144227 0.3506 BFGS: 244 16:11:34 -488.162945 0.3502 BFGS: 245 16:11:34 -488.182611 0.3493 BFGS: 246 16:11:34 -488.201407 0.3498 BFGS: 247 16:11:35 -488.220609 0.3486 BFGS: 248 16:11:35 -488.239386 0.3494 BFGS: 249 16:11:35 -488.258305 0.3481 BFGS: 250 16:11:36 -488.277006 0.3492 BFGS: 251 16:11:36 -488.295719 0.3479 BFGS: 252 16:11:36 -488.314340 0.3492 BFGS: 253 16:11:36 -488.332876 0.3478 BFGS: 254 16:11:37 -488.351427 0.3492 BFGS: 255 16:11:37 -488.369798 0.3480 BFGS: 256 16:11:37 -488.388284 0.3492 BFGS: 257 16:11:38 -488.406516 0.3485 BFGS: 258 16:11:38 -488.424920 0.3492 BFGS: 259 16:11:38 -488.443057 0.3491 BFGS: 260 16:11:38 -488.461365 0.3493 BFGS: 261 16:11:39 -488.479438 0.3497 BFGS: 262 16:11:39 -488.497659 0.3495 BFGS: 263 16:11:39 -488.515674 0.3503 BFGS: 264 16:11:40 -488.533830 0.3499 BFGS: 265 16:11:40 -488.551781 0.3508 BFGS: 266 16:11:40 -488.569709 0.3501 BFGS: 267 16:11:40 -488.587719 0.3489 BFGS: 268 16:11:41 -488.606314 0.3505 BFGS: 269 16:11:41 -488.624265 0.3519 BFGS: 270 16:11:41 -488.643202 0.3533 BFGS: 271 16:11:42 -488.660735 0.3539 BFGS: 272 16:11:42 -488.680042 0.3556 BFGS: 273 16:11:42 -488.697460 0.3553 BFGS: 274 16:11:43 -488.716412 0.3570 BFGS: 275 16:11:43 -488.734286 0.3565 BFGS: 276 16:11:43 -488.752929 0.3618 BFGS: 277 16:11:43 -488.771118 0.3711 BFGS: 278 16:11:44 -488.789734 0.3757 BFGS: 279 16:11:44 -488.808123 0.3840 BFGS: 280 16:11:44 -488.826829 0.3875 BFGS: 281 16:11:45 -488.845405 0.3946 BFGS: 282 16:11:45 -488.864135 0.3984 BFGS: 283 16:11:45 -488.882996 0.4032 BFGS: 284 16:11:45 -488.901650 0.4115 BFGS: 285 16:11:46 -488.920855 0.4157 BFGS: 286 16:11:46 -488.939584 0.4253 BFGS: 287 16:11:46 -488.959176 0.4279 BFGS: 288 16:11:47 -488.977992 0.4377 BFGS: 289 16:11:47 -488.997951 0.4393 BFGS: 290 16:11:47 -489.017019 0.4478 BFGS: 291 16:11:48 -489.037120 0.4509 BFGS: 292 16:11:48 -489.056692 0.4561 BFGS: 293 16:11:48 -489.076884 0.4612 BFGS: 294 16:11:48 -489.097017 0.4630 BFGS: 295 16:11:49 -489.117355 0.4702 BFGS: 296 16:11:49 -489.138084 0.4683 BFGS: 297 16:11:49 -489.158543 0.4777 BFGS: 298 16:11:50 -489.179940 0.4727 BFGS: 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0.0258 BFGS: 668 16:12:56 -494.460503 0.0259 BFGS: 669 16:12:56 -494.460734 0.0252 BFGS: 670 16:12:56 -494.460940 0.0244 BFGS: 671 16:12:56 -494.461151 0.0233 BFGS: 672 16:12:56 -494.461521 0.0233 BFGS: 673 16:12:56 -494.462067 0.0291 BFGS: 674 16:12:56 -494.462497 0.0311 BFGS: 675 16:12:57 -494.462834 0.0315 BFGS: 676 16:12:57 -494.463161 0.0297 BFGS: 677 16:12:57 -494.463455 0.0261 BFGS: 678 16:12:57 -494.463726 0.0271 BFGS: 679 16:12:57 -494.464082 0.0281 BFGS: 680 16:12:57 -494.464435 0.0336 BFGS: 681 16:12:57 -494.464896 0.0279 BFGS: 682 16:12:57 -494.465531 0.0372 BFGS: 683 16:12:58 -494.466306 0.0300 BFGS: 684 16:12:58 -494.466807 0.0352 BFGS: 685 16:12:58 -494.467253 0.0358 BFGS: 686 16:12:58 -494.467726 0.0412 BFGS: 687 16:12:58 -494.468258 0.0425 BFGS: 688 16:12:58 -494.468930 0.0478 BFGS: 689 16:12:58 -494.469622 0.0413 BFGS: 690 16:12:58 -494.470513 0.0401 BFGS: 691 16:12:58 -494.471194 0.0393 BFGS: 692 16:12:59 -494.471857 0.0349 BFGS: 693 16:12:59 -494.472473 0.0345 BFGS: 694 16:12:59 -494.473527 0.0398 BFGS: 695 16:12:59 -494.474647 0.0397 BFGS: 696 16:12:59 -494.475684 0.0371 BFGS: 697 16:12:59 -494.476753 0.0336 BFGS: 698 16:12:59 -494.477857 0.0320 BFGS: 699 16:12:59 -494.478973 0.0325 BFGS: 700 16:13:00 -494.480061 0.0319 BFGS: 701 16:13:00 -494.481079 0.0307 BFGS: 702 16:13:00 -494.481984 0.0283 BFGS: 703 16:13:00 -494.482743 0.0250 BFGS: 704 16:13:00 -494.483344 0.0202 BFGS: 705 16:13:00 -494.483819 0.0205 BFGS: 706 16:13:00 -494.484256 0.0240 BFGS: 707 16:13:00 -494.484996 0.0245 BFGS: 708 16:13:01 -494.486033 0.0326 BFGS: 709 16:13:01 -494.487472 0.0425 BFGS: 710 16:13:01 -494.488811 0.0431 BFGS: 711 16:13:01 -494.489851 0.0309 BFGS: 712 16:13:01 -494.490470 0.0236 BFGS: 713 16:13:01 -494.490915 0.0245 BFGS: 714 16:13:01 -494.491271 0.0275 BFGS: 715 16:13:01 -494.491563 0.0292 BFGS: 716 16:13:01 -494.491823 0.0261 BFGS: 717 16:13:02 -494.492083 0.0200 BFGS: 718 16:13:02 -494.492309 0.0194 BFGS: 719 16:13:02 -494.492545 0.0148 BFGS: 720 16:13:02 -494.492678 0.0242 BFGS: 721 16:13:02 -494.492771 0.0175 BFGS: 722 16:13:02 -494.492867 0.0143 BFGS: 723 16:13:02 -494.492981 0.0095 BFGS: 724 16:13:02 -494.493053 0.0097 BFGS: 725 16:13:03 -494.493086 0.0100 BFGS: 726 16:13:03 -494.493110 0.0110 BFGS: 727 16:13:03 -494.493152 0.0114 BFGS: 728 16:13:03 -494.493227 0.0118 BFGS: 729 16:13:03 -494.493341 0.0114 BFGS: 730 16:13:03 -494.493474 0.0113 BFGS: 731 16:13:03 -494.493590 0.0123 BFGS: 732 16:13:03 -494.493678 0.0157 BFGS: 733 16:13:04 -494.493748 0.0150 BFGS: 734 16:13:04 -494.493802 0.0119 BFGS: 735 16:13:04 -494.493846 0.0122 BFGS: 736 16:13:04 -494.493889 0.0133 BFGS: 737 16:13:04 -494.493950 0.0145 BFGS: 738 16:13:04 -494.494054 0.0186 BFGS: 739 16:13:04 -494.494212 0.0200 BFGS: 740 16:13:04 -494.494389 0.0180 BFGS: 741 16:13:05 -494.494524 0.0126 BFGS: 742 16:13:05 -494.494609 0.0124 BFGS: 743 16:13:05 -494.494680 0.0126 BFGS: 744 16:13:05 -494.494763 0.0134 BFGS: 745 16:13:05 -494.494854 0.0184 BFGS: 746 16:13:05 -494.494940 0.0192 BFGS: 747 16:13:05 -494.495020 0.0229 BFGS: 748 16:13:05 -494.495119 0.0150 BFGS: 749 16:13:06 -494.495272 0.0181 BFGS: 750 16:13:06 -494.495528 0.0237 BFGS: 751 16:13:06 -494.495907 0.0263 BFGS: 752 16:13:06 -494.496314 0.0227 BFGS: 753 16:13:06 -494.496586 0.0123 BFGS: 754 16:13:06 -494.496726 0.0105 BFGS: 755 16:13:06 -494.496822 0.0166 BFGS: 756 16:13:06 -494.496923 0.0153 BFGS: 757 16:13:06 -494.497019 0.0124 BFGS: 758 16:13:07 -494.497081 0.0100 BFGS: 759 16:13:07 -494.497114 0.0123 BFGS: 760 16:13:07 -494.497148 0.0165 BFGS: 761 16:13:07 -494.497217 0.0235 BFGS: 762 16:13:07 -494.497368 0.0304 BFGS: 763 16:13:07 -494.497684 0.0360 BFGS: 764 16:13:07 -494.498087 0.0350 BFGS: 765 16:13:07 -494.498556 0.0300 BFGS: 766 16:13:08 -494.499001 0.0224 BFGS: 767 16:13:08 -494.499228 0.0087 BFGS: 768 16:13:08 -494.499253 0.0041 BFGS: 769 16:13:08 -494.499260 0.0035 BFGS: 770 16:13:08 -494.499261 0.0036 BFGS: 771 16:13:08 -494.499262 0.0037 BFGS: 772 16:13:08 -494.499263 0.0041 BFGS: 773 16:13:08 -494.499265 0.0044 BFGS: 774 16:13:08 -494.499269 0.0049 BFGS: 775 16:13:08 -494.499274 0.0050 BFGS: 776 16:13:08 -494.499279 0.0045 BFGS: 777 16:13:08 -494.499281 0.0037 BFGS: 778 16:13:08 -494.499281 0.0033 BFGS: 779 16:13:09 -494.499281 0.0030 BFGS: 780 16:13:09 -494.499282 0.0028 BFGS: 781 16:13:09 -494.499282 0.0026 BFGS: 782 16:13:09 -494.499284 0.0025 BFGS: 783 16:13:09 -494.499286 0.0034 BFGS: 784 16:13:09 -494.499293 0.0047 BFGS: 785 16:13:09 -494.499306 0.0060 BFGS: 786 16:13:09 -494.499327 0.0062 BFGS: 787 16:13:09 -494.499346 0.0042 BFGS: 788 16:13:09 -494.499353 0.0015 BFGS: 789 16:13:09 -494.499354 0.0013 BFGS: 790 16:13:09 -494.499354 0.0013 BFGS: 791 16:13:09 -494.499354 0.0013 BFGS: 792 16:13:09 -494.499354 0.0013 BFGS: 793 16:13:09 -494.499354 0.0013 BFGS: 794 16:13:09 -494.499354 0.0013 BFGS: 795 16:13:09 -494.499354 0.0013 BFGS: 796 16:13:09 -494.499354 0.0013 BFGS: 797 16:13:09 -494.499354 0.0013 BFGS: 798 16:13:09 -494.499354 0.0013 BFGS: 799 16:13:09 -494.499354 0.0013 BFGS: 800 16:13:09 -494.499355 0.0012 BFGS: 801 16:13:09 -494.499355 0.0012 BFGS: 802 16:13:10 -494.499357 0.0013 BFGS: 803 16:13:10 -494.499360 0.0021 BFGS: 804 16:13:10 -494.499368 0.0032 BFGS: 805 16:13:10 -494.499385 0.0044 BFGS: 806 16:13:10 -494.499412 0.0046 BFGS: 807 16:13:10 -494.499436 0.0030 BFGS: 808 16:13:10 -494.499444 0.0009 BFGS: 809 16:13:10 -494.499445 0.0001 BFGS: 810 16:13:10 -494.499445 0.0000 BFGS: 811 16:13:10 -494.499445 0.0000 BFGS: 812 16:13:10 -494.499445 0.0000 BFGS: 813 16:13:10 -494.499445 0.0000 BFGS: 814 16:13:11 -494.499445 0.0000 BFGS: 815 16:13:11 -494.499445 0.0000 BFGS: 816 16:13:11 -494.499445 0.0000 BFGS: 817 16:13:11 -494.499445 0.0000 BFGS: 818 16:13:11 -494.499445 0.0000 Minimization converged after 818 steps. Maximum force component: 5.878724692789331e-09 eV/Angstrom Maximum stress component: 3.5730793529582465e-11 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', '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. 0.60145462 0.25 ] [0.5 0.10145462 0.25 ] [1. 0.39854538 0.75 ] [0.5 0.89854538 0.75 ] [0.30544491 0.01469107 0.63753245] [0.69455509 0.01469107 0.86246755] [0.80544491 0.51469107 0.63753245] [0.19455509 0.51469107 0.86246755] [0.69455509 0.98530893 0.36246755] [0.30544491 0.98530893 0.13753245] [0.19455509 0.48530893 0.36246755] [0.80544491 0.48530893 0.13753245] [0.14502761 0.10500477 0.87746724] [0.85497239 0.10500477 0.62253276] [0.64502761 0.60500477 0.87746724] [0.35497239 0.60500477 0.62253276] [0.85497239 0.89499523 0.12253276] [0.14502761 0.89499523 0.37746724] [0.35497239 0.39499523 0.12253276] [0.64502761 0.39499523 0.37746724] [0.1507517 0.97289845 0.65995345] [0.8492483 0.97289845 0.84004655] [0.6507517 0.47289845 0.65995345] [0.3492483 0.47289845 0.84004655] [0.8492483 0.02710155 0.34004655] [0.1507517 0.02710155 0.15995345] [0.3492483 0.52710155 0.34004655] [0.6507517 0.52710155 0.15995345] [0.10917162 0.99319888 0.49779863] [0.89082838 0.99319888 0.00220137] [0.60917162 0.49319888 0.49779863] [0.39082838 0.49319888 0.00220137] [0.89082838 0.00680112 0.50220137] [0.10917162 0.00680112 0.99779863] [0.39082838 0.50680112 0.50220137] [0.60917162 0.50680112 0.99779863] [0.63724419 0.36544624 0.78630765] [0.36275581 0.36544624 0.71369235] [0.13724419 0.86544624 0.78630765] [0.86275581 0.86544624 0.71369235] [0.36275581 0.63455376 0.21369235] [0.63724419 0.63455376 0.28630765] [0.86275581 0.13455376 0.21369235] [0.13724419 0.13455376 0.28630765] [0.51089949 0.21241109 0.65232514] [0.48910051 0.21241109 0.84767486] [0.01089949 0.71241109 0.65232514] [0.98910051 0.71241109 0.84767486] [0.48910051 0.78758891 0.34767486] [0.51089949 0.78758891 0.15232514] [0.98910051 0.28758891 0.34767486] [0.01089949 0.28758891 0.15232514] [0.77280151 0.09890563 0.64179455] [0.22719849 0.09890563 0.85820545] [0.27280151 0.59890563 0.64179455] [0.72719849 0.59890563 0.85820545] [0.22719849 0.90109437 0.35820545] [0.77280151 0.90109437 0.14179455] [0.72719849 0.40109437 0.35820545] [0.27280151 0.40109437 0.14179455] [0.27187069 0.79941252 0.83632549] [0.72812931 0.79941252 0.66367451] [0.77187069 0.29941252 0.83632549] [0.22812931 0.29941252 0.66367451] [0.72812931 0.20058748 0.16367451] [0.27187069 0.20058748 0.33632549] [0.22812931 0.70058748 0.16367451] [0.77187069 0.70058748 0.33632549] [0.69690608 0.26858877 0.78053784] [0.30309392 0.26858877 0.71946216] [0.19690608 0.76858877 0.78053784] [0.80309392 0.76858877 0.71946216] [0.30309392 0.73141123 0.21946216] [0.69690608 0.73141123 0.28053784] [0.80309392 0.23141123 0.21946216] [0.19690608 0.23141123 0.28053784] [0.69613985 0.14469932 0.68649468] [0.30386015 0.14469932 0.81350532] [0.19613985 0.64469932 0.68649468] [0.80386015 0.64469932 0.81350532] [0.30386015 0.85530068 0.31350532] [0.69613985 0.85530068 0.18649468] [0.80386015 0.35530068 0.31350532] [0.19613985 0.35530068 0.18649468] [0.56301852 0.1167668 0.56868674] [0.43698148 0.1167668 0.93131326] [0.06301852 0.6167668 0.56868674] [0.93698148 0.6167668 0.93131326] [0.43698148 0.8832332 0.43131326] [0.56301852 0.8832332 0.06868674] [0.93698148 0.3832332 0.43131326] [0.06301852 0.3832332 0.06868674] [0.22432382 0.03530836 0.6534077 ] [0.77567618 0.03530836 0.8465923 ] [0.72432382 0.53530836 0.6534077 ] [0.27567618 0.53530836 0.8465923 ] [0.77567618 0.96469164 0.3465923 ] [0.22432382 0.96469164 0.1534077 ] [0.27567618 0.46469164 0.3465923 ] [0.72432382 0.46469164 0.1534077 ] [0.52160464 0.70812545 0.83085316] [0.47839536 0.70812545 0.66914684] [0.02160464 0.20812545 0.83085316] [0.97839536 0.20812545 0.66914684] [0.47839536 0.29187455 0.16914684] [0.52160464 0.29187455 0.33085316] [0.97839536 0.79187455 0.16914684] [0.02160464 0.79187455 0.33085316] [0.51530415 0.69969281 0.48515857] [0.48469585 0.69969281 0.01484143] [0.01530415 0.19969281 0.48515857] [0.98469585 0.19969281 0.01484143] [0.48469585 0.30030719 0.51484143] [0.51530415 0.30030719 0.98515857] [0.98469585 0.80030719 0.51484143] [0.01530415 0.80030719 0.98515857] [0.60398305 0.71344472 0.80573328] [0.39601695 0.71344472 0.69426672] [0.10398305 0.21344472 0.80573328] [0.89601695 0.21344472 0.69426672] [0.39601695 0.28655528 0.19426672] [0.60398305 0.28655528 0.30573328] [0.89601695 0.78655528 0.19426672] [0.10398305 0.78655528 0.30573328] [0.57861622 0.61443084 0.43417396] [0.42138378 0.61443084 0.06582604] [0.07861622 0.11443084 0.43417396] [0.92138378 0.11443084 0.06582604] [0.42138378 0.38556916 0.56582604] [0.57861622 0.38556916 0.93417396] [0.92138378 0.88556916 0.56582604] [0.07861622 0.88556916 0.93417396] [0.44164489 0.91640188 0.62317486] [0.55835511 0.91640188 0.87682514] [0.94164489 0.41640188 0.62317486] [0.05835511 0.41640188 0.87682514] [0.55835511 0.08359812 0.37682514] [0.44164489 0.08359812 0.12317486] [0.05835511 0.58359812 0.37682514] [0.94164489 0.58359812 0.12317486] [0.65011616 0.82055872 0.73252185] [0.34988384 0.82055872 0.76747815] [0.15011616 0.32055872 0.73252185] [0.84988384 0.32055872 0.76747815] [0.34988384 0.17944128 0.26747815] [0.65011616 0.17944128 0.23252185] [0.84988384 0.67944128 0.26747815] [0.15011616 0.67944128 0.23252185] [0.63057092 0.9552241 0.77969691] [0.36942908 0.9552241 0.72030309] [0.13057092 0.4552241 0.77969691] [0.86942908 0.4552241 0.72030309] [0.36942908 0.0447759 0.22030309] [0.63057092 0.0447759 0.27969691] [0.86942908 0.5447759 0.22030309] [0.13057092 0.5447759 0.27969691] [0.62713602 0.07143305 0.66448631] [0.37286398 0.07143305 0.83551369] [0.12713602 0.57143305 0.66448631] [0.87286398 0.57143305 0.83551369] [0.37286398 0.92856695 0.33551369] [0.62713602 0.92856695 0.16448631] [0.87286398 0.42856695 0.33551369] [0.12713602 0.42856695 0.16448631]] cellpar = Cell([[26.905974614723245, -3.0150068879008075e-19, -0.011743986831546484], [1.0940596600496692e-18, 15.754983353127296, 2.6715828554760838e-17], [0.8188690826982241, 1.8070539949612562e-17, 11.116837645758217]]) forces = [[-1.54769644e-28 -2.22875703e-09 -3.77931791e-27] [-1.54769644e-28 -2.22875703e-09 -3.77931791e-27] [ 1.54769644e-28 2.22875703e-09 3.77931791e-27] [ 1.54769644e-28 2.22875703e-09 3.77931791e-27] [ 6.67123698e-10 6.79372232e-10 3.86944080e-10] [-6.67123698e-10 6.79372232e-10 -3.86944080e-10] [ 6.67123698e-10 6.79372232e-10 3.86944080e-10] [-6.67123698e-10 6.79372232e-10 -3.86944080e-10] [-6.67123698e-10 -6.79372232e-10 -3.86944080e-10] [ 6.67123698e-10 -6.79372232e-10 3.86944080e-10] [-6.67123698e-10 -6.79372232e-10 -3.86944080e-10] [ 6.67123698e-10 -6.79372232e-10 3.86944080e-10] [-5.15766202e-10 4.64914937e-09 -1.80518531e-09] [ 5.15766202e-10 4.64914937e-09 1.80518531e-09] [-5.15766202e-10 4.64914937e-09 -1.80518531e-09] [ 5.15766202e-10 4.64914937e-09 1.80518531e-09] [ 5.15766202e-10 -4.64914937e-09 1.80518531e-09] [-5.15766202e-10 -4.64914937e-09 -1.80518531e-09] [ 5.15766202e-10 -4.64914937e-09 1.80518531e-09] [-5.15766202e-10 -4.64914937e-09 -1.80518531e-09] [-1.51763859e-09 -4.35465102e-10 1.41755226e-09] [ 1.51763859e-09 -4.35465102e-10 -1.41755226e-09] [-1.51763859e-09 -4.35465102e-10 1.41755226e-09] [ 1.51763859e-09 -4.35465102e-10 -1.41755226e-09] [ 1.51763859e-09 4.35465102e-10 -1.41755226e-09] [-1.51763859e-09 4.35465102e-10 1.41755226e-09] [ 1.51763859e-09 4.35465102e-10 -1.41755226e-09] [-1.51763859e-09 4.35465102e-10 1.41755226e-09] [-1.59349888e-09 3.33178230e-09 -1.18542705e-09] [ 1.59349888e-09 3.33178230e-09 1.18542705e-09] [-1.59349888e-09 3.33178230e-09 -1.18542705e-09] [ 1.59349888e-09 3.33178230e-09 1.18542705e-09] [ 1.59349888e-09 -3.33178230e-09 1.18542705e-09] [-1.59349888e-09 -3.33178230e-09 -1.18542705e-09] [ 1.59349888e-09 -3.33178230e-09 1.18542705e-09] [-1.59349888e-09 -3.33178230e-09 -1.18542705e-09] [-1.19767979e-09 6.48275432e-10 -1.82702224e-09] [ 1.19767979e-09 6.48275432e-10 1.82702224e-09] [-1.19767979e-09 6.48275432e-10 -1.82702224e-09] [ 1.19767979e-09 6.48275432e-10 1.82702224e-09] [ 1.19767979e-09 -6.48275432e-10 1.82702224e-09] [-1.19767979e-09 -6.48275432e-10 -1.82702224e-09] [ 1.19767979e-09 -6.48275432e-10 1.82702224e-09] [-1.19767979e-09 -6.48275432e-10 -1.82702224e-09] [ 1.90571863e-09 -3.06134093e-09 -4.15655459e-09] [-1.90571863e-09 -3.06134093e-09 4.15655459e-09] [ 1.90571863e-09 -3.06134093e-09 -4.15655459e-09] [-1.90571863e-09 -3.06134093e-09 4.15655459e-09] [-1.90571863e-09 3.06134093e-09 4.15655459e-09] [ 1.90571863e-09 3.06134093e-09 -4.15655459e-09] [-1.90571863e-09 3.06134093e-09 4.15655459e-09] [ 1.90571863e-09 3.06134093e-09 -4.15655459e-09] [ 5.02324839e-09 -2.68070174e-09 -1.56607740e-09] [-5.02324839e-09 -2.68070174e-09 1.56607740e-09] [ 5.02324839e-09 -2.68070174e-09 -1.56607740e-09] [-5.02324839e-09 -2.68070174e-09 1.56607740e-09] [-5.02324839e-09 2.68070174e-09 1.56607740e-09] [ 5.02324839e-09 2.68070174e-09 -1.56607740e-09] [-5.02324839e-09 2.68070174e-09 1.56607740e-09] [ 5.02324839e-09 2.68070174e-09 -1.56607740e-09] [-1.51970996e-09 -6.55634162e-10 -6.96633444e-10] [ 1.51970996e-09 -6.55634162e-10 6.96633444e-10] [-1.51970996e-09 -6.55634162e-10 -6.96633444e-10] [ 1.51970996e-09 -6.55634162e-10 6.96633444e-10] [ 1.51970996e-09 6.55634162e-10 6.96633444e-10] [-1.51970996e-09 6.55634162e-10 -6.96633444e-10] [ 1.51970996e-09 6.55634162e-10 6.96633444e-10] [-1.51970996e-09 6.55634162e-10 -6.96633444e-10] [ 2.86257533e-09 -2.87116983e-09 2.48098542e-10] [-2.86257533e-09 -2.87116983e-09 -2.48098542e-10] [ 2.86257533e-09 -2.87116983e-09 2.48098542e-10] [-2.86257533e-09 -2.87116983e-09 -2.48098542e-10] [-2.86257533e-09 2.87116983e-09 -2.48098542e-10] [ 2.86257533e-09 2.87116983e-09 2.48098542e-10] [-2.86257533e-09 2.87116983e-09 -2.48098542e-10] [ 2.86257533e-09 2.87116983e-09 2.48098542e-10] [-3.46830352e-09 5.47083771e-09 2.19175627e-09] [ 3.46830352e-09 5.47083771e-09 -2.19175627e-09] [-3.46830352e-09 5.47083771e-09 2.19175627e-09] [ 3.46830352e-09 5.47083771e-09 -2.19175627e-09] [ 3.46830352e-09 -5.47083771e-09 -2.19175627e-09] [-3.46830352e-09 -5.47083771e-09 2.19175627e-09] [ 3.46830352e-09 -5.47083771e-09 -2.19175627e-09] [-3.46830352e-09 -5.47083771e-09 2.19175627e-09] [ 7.36078191e-10 1.52252019e-09 1.91326006e-09] [-7.36078191e-10 1.52252019e-09 -1.91326006e-09] [ 7.36078191e-10 1.52252019e-09 1.91326006e-09] [-7.36078191e-10 1.52252019e-09 -1.91326006e-09] [-7.36078191e-10 -1.52252019e-09 -1.91326006e-09] [ 7.36078191e-10 -1.52252019e-09 1.91326006e-09] [-7.36078191e-10 -1.52252019e-09 -1.91326006e-09] [ 7.36078191e-10 -1.52252019e-09 1.91326006e-09] [ 2.68931813e-09 -4.25518921e-10 -3.53551459e-10] [-2.68931813e-09 -4.25518921e-10 3.53551459e-10] [ 2.68931813e-09 -4.25518921e-10 -3.53551459e-10] [-2.68931813e-09 -4.25518921e-10 3.53551459e-10] [-2.68931813e-09 4.25518921e-10 3.53551459e-10] [ 2.68931813e-09 4.25518921e-10 -3.53551459e-10] [-2.68931813e-09 4.25518921e-10 3.53551459e-10] [ 2.68931813e-09 4.25518921e-10 -3.53551459e-10] [-3.72937002e-09 -5.69111293e-10 -3.14560122e-09] [ 3.72937002e-09 -5.69111293e-10 3.14560122e-09] [-3.72937002e-09 -5.69111293e-10 -3.14560122e-09] [ 3.72937002e-09 -5.69111293e-10 3.14560122e-09] [ 3.72937002e-09 5.69111293e-10 3.14560122e-09] [-3.72937002e-09 5.69111293e-10 -3.14560122e-09] [ 3.72937002e-09 5.69111293e-10 3.14560122e-09] [-3.72937002e-09 5.69111293e-10 -3.14560122e-09] [-1.32982617e-09 2.27601902e-09 7.49781332e-10] [ 1.32982617e-09 2.27601902e-09 -7.49781332e-10] [-1.32982617e-09 2.27601902e-09 7.49781332e-10] [ 1.32982617e-09 2.27601902e-09 -7.49781332e-10] [ 1.32982617e-09 -2.27601902e-09 -7.49781332e-10] [-1.32982617e-09 -2.27601902e-09 7.49781332e-10] [ 1.32982617e-09 -2.27601902e-09 -7.49781332e-10] [-1.32982617e-09 -2.27601902e-09 7.49781332e-10] [-8.59251770e-10 -4.19589129e-09 1.08752922e-09] [ 8.59251770e-10 -4.19589129e-09 -1.08752922e-09] [-8.59251770e-10 -4.19589129e-09 1.08752922e-09] [ 8.59251770e-10 -4.19589129e-09 -1.08752922e-09] [ 8.59251770e-10 4.19589129e-09 -1.08752922e-09] [-8.59251770e-10 4.19589129e-09 1.08752922e-09] [ 8.59251770e-10 4.19589129e-09 -1.08752922e-09] [-8.59251770e-10 4.19589129e-09 1.08752922e-09] [ 1.48911473e-09 -4.42645881e-09 1.14327086e-09] [-1.48911473e-09 -4.42645881e-09 -1.14327086e-09] [ 1.48911473e-09 -4.42645881e-09 1.14327086e-09] [-1.48911473e-09 -4.42645881e-09 -1.14327086e-09] [-1.48911473e-09 4.42645881e-09 -1.14327086e-09] [ 1.48911473e-09 4.42645881e-09 1.14327086e-09] [-1.48911473e-09 4.42645881e-09 -1.14327086e-09] [ 1.48911473e-09 4.42645881e-09 1.14327086e-09] [ 5.87872469e-09 -2.15238325e-09 2.42880261e-09] [-5.87872469e-09 -2.15238325e-09 -2.42880261e-09] [ 5.87872469e-09 -2.15238325e-09 2.42880261e-09] [-5.87872469e-09 -2.15238325e-09 -2.42880261e-09] [-5.87872469e-09 2.15238325e-09 -2.42880261e-09] [ 5.87872469e-09 2.15238325e-09 2.42880261e-09] [-5.87872469e-09 2.15238325e-09 -2.42880261e-09] [ 5.87872469e-09 2.15238325e-09 2.42880261e-09] [ 2.21070338e-09 1.51320989e-09 -6.53351957e-10] [-2.21070338e-09 1.51320989e-09 6.53351957e-10] [ 2.21070338e-09 1.51320989e-09 -6.53351957e-10] [-2.21070338e-09 1.51320989e-09 6.53351957e-10] [-2.21070338e-09 -1.51320989e-09 6.53351957e-10] [ 2.21070338e-09 -1.51320989e-09 -6.53351957e-10] [-2.21070338e-09 -1.51320989e-09 6.53351957e-10] [ 2.21070338e-09 -1.51320989e-09 -6.53351957e-10] [ 1.58156435e-09 4.25358985e-09 -1.32934283e-09] [-1.58156435e-09 4.25358985e-09 1.32934283e-09] [ 1.58156435e-09 4.25358985e-09 -1.32934283e-09] [-1.58156435e-09 4.25358985e-09 1.32934283e-09] [-1.58156435e-09 -4.25358985e-09 1.32934283e-09] [ 1.58156435e-09 -4.25358985e-09 -1.32934283e-09] [-1.58156435e-09 -4.25358985e-09 1.32934283e-09] [ 1.58156435e-09 -4.25358985e-09 -1.32934283e-09] [-3.68006523e-09 -2.89522938e-09 1.60742399e-10] [ 3.68006523e-09 -2.89522938e-09 -1.60742399e-10] [-3.68006523e-09 -2.89522938e-09 1.60742399e-10] [ 3.68006523e-09 -2.89522938e-09 -1.60742399e-10] [ 3.68006523e-09 2.89522938e-09 -1.60742399e-10] [-3.68006523e-09 2.89522938e-09 1.60742399e-10] [ 3.68006523e-09 2.89522938e-09 -1.60742399e-10] [-3.68006523e-09 2.89522938e-09 1.60742399e-10]] stress = [-2.42808329e-11 1.75945085e-11 1.61007306e-11 -2.50318465e-30 3.57307935e-11 2.09033250e-30] energy per atom = -3.015240520475654 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0