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: SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_005 ==== 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 16:12:15 -524.481532 1.5608 BFGS: 1 16:12:15 -524.730359 1.5542 BFGS: 2 16:12:15 -525.150957 1.5398 BFGS: 3 16:12:15 -525.465063 1.5258 BFGS: 4 16:12:16 -525.718579 1.5125 BFGS: 5 16:12:16 -525.938314 1.5014 BFGS: 6 16:12:16 -526.139416 1.4904 BFGS: 7 16:12:17 -526.330285 1.4796 BFGS: 8 16:12:17 -526.515565 1.4688 BFGS: 9 16:12:17 -526.697838 1.4582 BFGS: 10 16:12:17 -526.878548 1.4477 BFGS: 11 16:12:18 -527.058507 1.4373 BFGS: 12 16:12:18 -527.238166 1.4270 BFGS: 13 16:12:18 -527.417766 1.4168 BFGS: 14 16:12:19 -527.597431 1.4067 BFGS: 15 16:12:19 -527.777210 1.3967 BFGS: 16 16:12:19 -527.957110 1.3868 BFGS: 17 16:12:20 -528.137113 1.3769 BFGS: 18 16:12:20 -528.317187 1.3671 BFGS: 19 16:12:20 -528.497291 1.3574 BFGS: 20 16:12:20 -528.677382 1.3478 BFGS: 21 16:12:21 -528.857413 1.3382 BFGS: 22 16:12:21 -529.037338 1.3286 BFGS: 23 16:12:21 -529.217114 1.3194 BFGS: 24 16:12:22 -529.396696 1.3103 BFGS: 25 16:12:22 -529.576043 1.3012 BFGS: 26 16:12:23 -529.755116 1.2921 BFGS: 27 16:12:23 -529.933875 1.2831 BFGS: 28 16:12:24 -530.112286 1.2741 BFGS: 29 16:12:24 -530.290314 1.2651 BFGS: 30 16:12:24 -530.467925 1.2561 BFGS: 31 16:12:24 -530.645090 1.2471 BFGS: 32 16:12:25 -530.821778 1.2382 BFGS: 33 16:12:25 -530.997962 1.2292 BFGS: 34 16:12:25 -531.173614 1.2203 BFGS: 35 16:12:25 -531.348709 1.2113 BFGS: 36 16:12:26 -531.523221 1.2024 BFGS: 37 16:12:26 -531.697128 1.1935 BFGS: 38 16:12:26 -531.870407 1.1845 BFGS: 39 16:12:26 -532.043036 1.1756 BFGS: 40 16:12:27 -532.214994 1.1667 BFGS: 41 16:12:27 -532.386260 1.1577 BFGS: 42 16:12:27 -532.556815 1.1488 BFGS: 43 16:12:28 -532.726641 1.1399 BFGS: 44 16:12:28 -532.895717 1.1309 BFGS: 45 16:12:28 -533.064027 1.1220 BFGS: 46 16:12:29 -533.231554 1.1131 BFGS: 47 16:12:29 -533.398279 1.1041 BFGS: 48 16:12:30 -533.564187 1.0952 BFGS: 49 16:12:30 -533.729262 1.0862 BFGS: 50 16:12:30 -533.893488 1.0773 BFGS: 51 16:12:30 -534.056848 1.0683 BFGS: 52 16:12:30 -534.219329 1.0593 BFGS: 53 16:12:31 -534.380915 1.0504 BFGS: 54 16:12:31 -534.541592 1.0414 BFGS: 55 16:12:31 -534.701346 1.0324 BFGS: 56 16:12:32 -534.860162 1.0234 BFGS: 57 16:12:32 -535.018026 1.0144 BFGS: 58 16:12:32 -535.174926 1.0054 BFGS: 59 16:12:33 -535.330848 0.9964 BFGS: 60 16:12:33 -535.485778 0.9873 BFGS: 61 16:12:33 -535.639704 0.9783 BFGS: 62 16:12:34 -535.792612 0.9692 BFGS: 63 16:12:34 -535.944491 0.9602 BFGS: 64 16:12:34 -536.095328 0.9511 BFGS: 65 16:12:35 -536.245110 0.9420 BFGS: 66 16:12:35 -536.393825 0.9330 BFGS: 67 16:12:36 -536.541463 0.9239 BFGS: 68 16:12:36 -536.688009 0.9148 BFGS: 69 16:12:36 -536.833454 0.9056 BFGS: 70 16:12:37 -536.977786 0.8965 BFGS: 71 16:12:37 -537.120992 0.8874 BFGS: 72 16:12:38 -537.263062 0.8782 BFGS: 73 16:12:38 -537.403985 0.8691 BFGS: 74 16:12:39 -537.543750 0.8599 BFGS: 75 16:12:39 -537.682346 0.8507 BFGS: 76 16:12:40 -537.819761 0.8415 BFGS: 77 16:12:41 -537.955986 0.8323 BFGS: 78 16:12:41 -538.091010 0.8231 BFGS: 79 16:12:41 -538.224823 0.8139 BFGS: 80 16:12:41 -538.357414 0.8046 BFGS: 81 16:12:42 -538.488773 0.7954 BFGS: 82 16:12:42 -538.618890 0.7861 BFGS: 83 16:12:42 -538.747755 0.7769 BFGS: 84 16:12:42 -538.875358 0.7676 BFGS: 85 16:12:43 -539.001689 0.7583 BFGS: 86 16:12:43 -539.126739 0.7490 BFGS: 87 16:12:43 -539.250499 0.7397 BFGS: 88 16:12:43 -539.372958 0.7303 BFGS: 89 16:12:43 -539.494107 0.7210 BFGS: 90 16:12:43 -539.613938 0.7116 BFGS: 91 16:12:44 -539.732440 0.7022 BFGS: 92 16:12:44 -539.849605 0.6929 BFGS: 93 16:12:44 -539.965423 0.6835 BFGS: 94 16:12:44 -540.079887 0.6741 BFGS: 95 16:12:44 -540.192986 0.6647 BFGS: 96 16:12:44 -540.304712 0.6552 BFGS: 97 16:12:45 -540.415057 0.6458 BFGS: 98 16:12:45 -540.524012 0.6363 BFGS: 99 16:12:45 -540.631568 0.6269 BFGS: 100 16:12:45 -540.737717 0.6174 BFGS: 101 16:12:45 -540.842450 0.6079 BFGS: 102 16:12:45 -540.945759 0.5984 BFGS: 103 16:12:45 -541.047637 0.5889 BFGS: 104 16:12:45 -541.148074 0.5793 BFGS: 105 16:12:46 -541.247063 0.5698 BFGS: 106 16:12:46 -541.344595 0.5602 BFGS: 107 16:12:46 -541.440663 0.5507 BFGS: 108 16:12:46 -541.535259 0.5411 BFGS: 109 16:12:46 -541.628375 0.5315 BFGS: 110 16:12:46 -541.720002 0.5219 BFGS: 111 16:12:46 -541.810134 0.5123 BFGS: 112 16:12:46 -541.898763 0.5027 BFGS: 113 16:12:47 -541.985881 0.4930 BFGS: 114 16:12:47 -542.071480 0.4834 BFGS: 115 16:12:47 -542.155554 0.4737 BFGS: 116 16:12:47 -542.238094 0.4640 BFGS: 117 16:12:47 -542.319094 0.4544 BFGS: 118 16:12:47 -542.398545 0.4447 BFGS: 119 16:12:47 -542.476441 0.4350 BFGS: 120 16:12:47 -542.552775 0.4252 BFGS: 121 16:12:47 -542.627539 0.4155 BFGS: 122 16:12:48 -542.700727 0.4058 BFGS: 123 16:12:48 -542.772331 0.3960 BFGS: 124 16:12:48 -542.842344 0.3863 BFGS: 125 16:12:48 -542.910760 0.3765 BFGS: 126 16:12:48 -542.977572 0.3667 BFGS: 127 16:12:48 -543.042773 0.3569 BFGS: 128 16:12:48 -543.106356 0.3471 BFGS: 129 16:12:48 -543.168315 0.3373 BFGS: 130 16:12:48 -543.228643 0.3275 BFGS: 131 16:12:49 -543.287335 0.3177 BFGS: 132 16:12:49 -543.344382 0.3079 BFGS: 133 16:12:49 -543.399781 0.2981 BFGS: 134 16:12:49 -543.453523 0.2883 BFGS: 135 16:12:49 -543.505603 0.2784 BFGS: 136 16:12:49 -543.556016 0.2686 BFGS: 137 16:12:49 -543.604754 0.2587 BFGS: 138 16:12:50 -543.651813 0.2489 BFGS: 139 16:12:50 -543.697187 0.2391 BFGS: 140 16:12:50 -543.740870 0.2292 BFGS: 141 16:12:50 -543.782857 0.2194 BFGS: 142 16:12:50 -543.823141 0.2096 BFGS: 143 16:12:51 -543.861719 0.1997 BFGS: 144 16:12:51 -543.898585 0.1899 BFGS: 145 16:12:51 -543.933734 0.1801 BFGS: 146 16:12:51 -543.967161 0.1703 BFGS: 147 16:12:51 -543.998862 0.1605 BFGS: 148 16:12:51 -544.028831 0.1507 BFGS: 149 16:12:51 -544.057064 0.1409 BFGS: 150 16:12:52 -544.083558 0.1311 BFGS: 151 16:12:52 -544.108308 0.1215 BFGS: 152 16:12:52 -544.131310 0.1119 BFGS: 153 16:12:52 -544.152560 0.1024 BFGS: 154 16:12:52 -544.172056 0.0929 BFGS: 155 16:12:52 -544.189794 0.0833 BFGS: 156 16:12:52 -544.205773 0.0738 BFGS: 157 16:12:52 -544.219990 0.0683 BFGS: 158 16:12:52 -544.232444 0.0629 BFGS: 159 16:12:53 -544.243139 0.0573 BFGS: 160 16:12:53 -544.252076 0.0516 BFGS: 161 16:12:53 -544.259268 0.0456 BFGS: 162 16:12:53 -544.264734 0.0403 BFGS: 163 16:12:53 -544.268528 0.0390 BFGS: 164 16:12:53 -544.270802 0.0479 BFGS: 165 16:12:53 -544.271898 0.0517 BFGS: 166 16:12:53 -544.273979 0.0542 BFGS: 167 16:12:53 -544.277974 0.0524 BFGS: 168 16:12:54 -544.282487 0.0423 BFGS: 169 16:12:54 -544.284886 0.0315 BFGS: 170 16:12:54 -544.285950 0.0227 BFGS: 171 16:12:54 -544.286273 0.0235 BFGS: 172 16:12:54 -544.286962 0.0252 BFGS: 173 16:12:54 -544.287962 0.0257 BFGS: 174 16:12:54 -544.289332 0.0240 BFGS: 175 16:12:55 -544.290325 0.0267 BFGS: 176 16:12:55 -544.290823 0.0293 BFGS: 177 16:12:55 -544.291124 0.0302 BFGS: 178 16:12:55 -544.291480 0.0305 BFGS: 179 16:12:55 -544.291860 0.0300 BFGS: 180 16:12:55 -544.292202 0.0294 BFGS: 181 16:12:55 -544.292512 0.0290 BFGS: 182 16:12:56 -544.292850 0.0291 BFGS: 183 16:12:56 -544.293231 0.0298 BFGS: 184 16:12:56 -544.293626 0.0309 BFGS: 185 16:12:56 -544.294040 0.0319 BFGS: 186 16:12:56 -544.294541 0.0322 BFGS: 187 16:12:56 -544.295171 0.0316 BFGS: 188 16:12:57 -544.295844 0.0298 BFGS: 189 16:12:57 -544.296432 0.0275 BFGS: 190 16:12:57 -544.296931 0.0255 BFGS: 191 16:12:57 -544.297418 0.0242 BFGS: 192 16:12:57 -544.297929 0.0237 BFGS: 193 16:12:58 -544.298462 0.0239 BFGS: 194 16:12:58 -544.299074 0.0244 BFGS: 195 16:12:58 -544.299887 0.0247 BFGS: 196 16:12:58 -544.300923 0.0250 BFGS: 197 16:12:58 -544.301963 0.0282 BFGS: 198 16:12:58 -544.302769 0.0280 BFGS: 199 16:12:59 -544.303393 0.0237 BFGS: 200 16:12:59 -544.304006 0.0189 BFGS: 201 16:12:59 -544.304656 0.0188 BFGS: 202 16:12:59 -544.305240 0.0189 BFGS: 203 16:12:59 -544.305729 0.0188 BFGS: 204 16:12:59 -544.306225 0.0184 BFGS: 205 16:12:59 -544.306826 0.0175 BFGS: 206 16:13:00 -544.307523 0.0175 BFGS: 207 16:13:00 -544.308238 0.0212 BFGS: 208 16:13:00 -544.308924 0.0216 BFGS: 209 16:13:00 -544.309582 0.0179 BFGS: 210 16:13:00 -544.310207 0.0227 BFGS: 211 16:13:00 -544.310794 0.0249 BFGS: 212 16:13:00 -544.311385 0.0225 BFGS: 213 16:13:00 -544.312025 0.0163 BFGS: 214 16:13:01 -544.312674 0.0182 BFGS: 215 16:13:01 -544.313224 0.0169 BFGS: 216 16:13:01 -544.313623 0.0143 BFGS: 217 16:13:01 -544.313898 0.0106 BFGS: 218 16:13:01 -544.314082 0.0088 BFGS: 219 16:13:01 -544.314199 0.0094 BFGS: 220 16:13:01 -544.314279 0.0085 BFGS: 221 16:13:01 -544.314346 0.0064 BFGS: 222 16:13:01 -544.314410 0.0054 BFGS: 223 16:13:02 -544.314467 0.0056 BFGS: 224 16:13:02 -544.314516 0.0051 BFGS: 225 16:13:02 -544.314556 0.0042 BFGS: 226 16:13:02 -544.314584 0.0032 BFGS: 227 16:13:02 -544.314601 0.0031 BFGS: 228 16:13:02 -544.314611 0.0028 BFGS: 229 16:13:02 -544.314620 0.0029 BFGS: 230 16:13:02 -544.314628 0.0028 BFGS: 231 16:13:02 -544.314637 0.0026 BFGS: 232 16:13:03 -544.314646 0.0024 BFGS: 233 16:13:03 -544.314656 0.0023 BFGS: 234 16:13:03 -544.314664 0.0023 BFGS: 235 16:13:03 -544.314669 0.0024 BFGS: 236 16:13:03 -544.314673 0.0026 BFGS: 237 16:13:03 -544.314676 0.0026 BFGS: 238 16:13:03 -544.314679 0.0026 BFGS: 239 16:13:03 -544.314681 0.0026 BFGS: 240 16:13:03 -544.314683 0.0025 BFGS: 241 16:13:04 -544.314685 0.0025 BFGS: 242 16:13:04 -544.314688 0.0025 BFGS: 243 16:13:04 -544.314691 0.0025 BFGS: 244 16:13:04 -544.314693 0.0025 BFGS: 245 16:13:04 -544.314695 0.0025 BFGS: 246 16:13:04 -544.314697 0.0024 BFGS: 247 16:13:04 -544.314699 0.0023 BFGS: 248 16:13:04 -544.314701 0.0021 BFGS: 249 16:13:05 -544.314703 0.0020 BFGS: 250 16:13:05 -544.314705 0.0020 BFGS: 251 16:13:05 -544.314708 0.0020 BFGS: 252 16:13:05 -544.314711 0.0021 BFGS: 253 16:13:05 -544.314714 0.0021 BFGS: 254 16:13:05 -544.314718 0.0021 BFGS: 255 16:13:05 -544.314721 0.0020 BFGS: 256 16:13:05 -544.314724 0.0019 BFGS: 257 16:13:06 -544.314727 0.0017 BFGS: 258 16:13:06 -544.314731 0.0016 BFGS: 259 16:13:06 -544.314736 0.0020 BFGS: 260 16:13:06 -544.314743 0.0025 BFGS: 261 16:13:06 -544.314751 0.0028 BFGS: 262 16:13:06 -544.314760 0.0025 BFGS: 263 16:13:06 -544.314766 0.0018 BFGS: 264 16:13:06 -544.314771 0.0017 BFGS: 265 16:13:06 -544.314775 0.0015 BFGS: 266 16:13:07 -544.314778 0.0014 BFGS: 267 16:13:07 -544.314781 0.0014 BFGS: 268 16:13:07 -544.314783 0.0012 BFGS: 269 16:13:07 -544.314784 0.0009 BFGS: 270 16:13:07 -544.314786 0.0008 BFGS: 271 16:13:07 -544.314787 0.0007 BFGS: 272 16:13:07 -544.314788 0.0007 BFGS: 273 16:13:07 -544.314789 0.0007 BFGS: 274 16:13:07 -544.314790 0.0006 BFGS: 275 16:13:08 -544.314790 0.0004 BFGS: 276 16:13:08 -544.314791 0.0003 BFGS: 277 16:13:08 -544.314791 0.0003 BFGS: 278 16:13:08 -544.314791 0.0003 BFGS: 279 16:13:08 -544.314791 0.0003 BFGS: 280 16:13:08 -544.314791 0.0002 BFGS: 281 16:13:08 -544.314791 0.0002 BFGS: 282 16:13:08 -544.314791 0.0001 BFGS: 283 16:13:08 -544.314791 0.0001 BFGS: 284 16:13:09 -544.314792 0.0001 BFGS: 285 16:13:09 -544.314792 0.0001 BFGS: 286 16:13:09 -544.314792 0.0001 BFGS: 287 16:13:09 -544.314792 0.0001 BFGS: 288 16:13:09 -544.314792 0.0001 BFGS: 289 16:13:09 -544.314792 0.0001 BFGS: 290 16:13:09 -544.314792 0.0001 BFGS: 291 16:13:09 -544.314792 0.0001 BFGS: 292 16:13:09 -544.314792 0.0000 BFGS: 293 16:13:09 -544.314792 0.0000 BFGS: 294 16:13:10 -544.314792 0.0000 BFGS: 295 16:13:10 -544.314792 0.0000 BFGS: 296 16:13:10 -544.314792 0.0000 BFGS: 297 16:13:10 -544.314792 0.0000 BFGS: 298 16:13:10 -544.314792 0.0000 BFGS: 299 16:13:10 -544.314792 0.0000 BFGS: 300 16:13:10 -544.314792 0.0000 BFGS: 301 16:13:10 -544.314792 0.0000 BFGS: 302 16:13:10 -544.314792 0.0000 BFGS: 303 16:13:11 -544.314792 0.0000 BFGS: 304 16:13:11 -544.314792 0.0000 BFGS: 305 16:13:11 -544.314792 0.0000 BFGS: 306 16:13:11 -544.314792 0.0000 BFGS: 307 16:13:11 -544.314792 0.0000 BFGS: 308 16:13:11 -544.314792 0.0000 BFGS: 309 16:13:11 -544.314792 0.0000 BFGS: 310 16:13:11 -544.314792 0.0000 BFGS: 311 16:13:11 -544.314792 0.0000 BFGS: 312 16:13:11 -544.314792 0.0000 BFGS: 313 16:13:12 -544.314792 0.0000 BFGS: 314 16:13:12 -544.314792 0.0000 BFGS: 315 16:13:12 -544.314792 0.0000 BFGS: 316 16:13:12 -544.314792 0.0000 BFGS: 317 16:13:12 -544.314792 0.0000 BFGS: 318 16:13:12 -544.314792 0.0000 BFGS: 319 16:13:12 -544.314792 0.0000 BFGS: 320 16:13:12 -544.314792 0.0000 BFGS: 321 16:13:12 -544.314792 0.0000 BFGS: 322 16:13:13 -544.314792 0.0000 BFGS: 323 16:13:13 -544.314792 0.0000 BFGS: 324 16:13:13 -544.314792 0.0000 BFGS: 325 16:13:13 -544.314792 0.0000 BFGS: 326 16:13:13 -544.314792 0.0000 BFGS: 327 16:13:13 -544.314792 0.0000 BFGS: 328 16:13:13 -544.314792 0.0000 BFGS: 329 16:13:13 -544.314792 0.0000 BFGS: 330 16:13:13 -544.314792 0.0000 BFGS: 331 16:13:14 -544.314792 0.0000 BFGS: 332 16:13:14 -544.314792 0.0000 BFGS: 333 16:13:14 -544.314792 0.0000 BFGS: 334 16:13:14 -544.314792 0.0000 BFGS: 335 16:13:14 -544.314792 0.0000 BFGS: 336 16:13:14 -544.314792 0.0000 BFGS: 337 16:13:14 -544.314792 0.0000 BFGS: 338 16:13:14 -544.314792 0.0000 BFGS: 339 16:13:14 -544.314792 0.0000 BFGS: 340 16:13:15 -544.314792 0.0000 BFGS: 341 16:13:15 -544.314792 0.0000 BFGS: 342 16:13:15 -544.314792 0.0000 BFGS: 343 16:13:15 -544.314792 0.0000 BFGS: 344 16:13:15 -544.314792 0.0000 BFGS: 345 16:13:15 -544.314792 0.0000 BFGS: 346 16:13:15 -544.314792 0.0000 BFGS: 347 16:13:15 -544.314792 0.0000 BFGS: 348 16:13:15 -544.314792 0.0000 BFGS: 349 16:13:16 -544.314792 0.0000 BFGS: 350 16:13:16 -544.314792 0.0000 BFGS: 351 16:13:16 -544.314792 0.0000 BFGS: 352 16:13:16 -544.314792 0.0000 BFGS: 353 16:13:16 -544.314792 0.0000 BFGS: 354 16:13:16 -544.314792 0.0000 BFGS: 355 16:13:16 -544.314792 0.0000 BFGS: 356 16:13:16 -544.314792 0.0000 BFGS: 357 16:13:16 -544.314792 0.0000 BFGS: 358 16:13:17 -544.314792 0.0000 BFGS: 359 16:13:17 -544.314792 0.0000 BFGS: 360 16:13:17 -544.314792 0.0000 BFGS: 361 16:13:17 -544.314792 0.0000 BFGS: 362 16:13:17 -544.314792 0.0000 BFGS: 363 16:13:17 -544.314792 0.0000 BFGS: 364 16:13:17 -544.314792 0.0000 BFGS: 365 16:13:17 -544.314792 0.0000 BFGS: 366 16:13:17 -544.314792 0.0000 BFGS: 367 16:13:18 -544.314792 0.0000 BFGS: 368 16:13:18 -544.314792 0.0000 BFGS: 369 16:13:18 -544.314792 0.0000 BFGS: 370 16:13:18 -544.314792 0.0000 BFGS: 371 16:13:18 -544.314792 0.0000 BFGS: 372 16:13:18 -544.314792 0.0000 BFGS: 373 16:13:18 -544.314792 0.0000 BFGS: 374 16:13:18 -544.314792 0.0000 BFGS: 375 16:13:18 -544.314792 0.0000 BFGS: 376 16:13:19 -544.314792 0.0000 BFGS: 377 16:13:19 -544.314792 0.0000 BFGS: 378 16:13:19 -544.314792 0.0000 BFGS: 379 16:13:19 -544.314792 0.0000 BFGS: 380 16:13:19 -544.314792 0.0000 BFGS: 381 16:13:19 -544.314792 0.0000 BFGS: 382 16:13:19 -544.314792 0.0000 BFGS: 383 16:13:19 -544.314792 0.0000 BFGS: 384 16:13:20 -544.314792 0.0000 BFGS: 385 16:13:20 -544.314792 0.0000 BFGS: 386 16:13:20 -544.314792 0.0000 BFGS: 387 16:13:20 -544.314792 0.0000 BFGS: 388 16:13:20 -544.314792 0.0000 BFGS: 389 16:13:20 -544.314792 0.0000 BFGS: 390 16:13:20 -544.314792 0.0000 BFGS: 391 16:13:20 -544.314792 0.0000 BFGS: 392 16:13:20 -544.314792 0.0000 BFGS: 393 16:13:20 -544.314792 0.0000 BFGS: 394 16:13:21 -544.314792 0.0000 BFGS: 395 16:13:21 -544.314792 0.0000 BFGS: 396 16:13:21 -544.314792 0.0000 BFGS: 397 16:13:21 -544.314792 0.0000 BFGS: 398 16:13:21 -544.314792 0.0000 BFGS: 399 16:13:21 -544.314792 0.0000 BFGS: 400 16:13:21 -544.314792 0.0000 BFGS: 401 16:13:21 -544.314792 0.0000 BFGS: 402 16:13:21 -544.314792 0.0000 BFGS: 403 16:13:21 -544.314792 0.0000 BFGS: 404 16:13:22 -544.314792 0.0000 BFGS: 405 16:13:22 -544.314792 0.0000 BFGS: 406 16:13:22 -544.314792 0.0000 BFGS: 407 16:13:22 -544.314792 0.0000 BFGS: 408 16:13:22 -544.314792 0.0000 BFGS: 409 16:13:22 -544.314792 0.0000 BFGS: 410 16:13:22 -544.314792 0.0000 BFGS: 411 16:13:22 -544.314792 0.0000 BFGS: 412 16:13:22 -544.314792 0.0000 BFGS: 413 16:13:22 -544.314792 0.0000 BFGS: 414 16:13:23 -544.314792 0.0000 BFGS: 415 16:13:23 -544.314792 0.0000 BFGS: 416 16:13:23 -544.314792 0.0000 BFGS: 417 16:13:23 -544.314792 0.0000 BFGS: 418 16:13:23 -544.314792 0.0000 BFGS: 419 16:13:23 -544.314792 0.0000 BFGS: 420 16:13:23 -544.314792 0.0000 BFGS: 421 16:13:23 -544.314792 0.0000 BFGS: 422 16:13:23 -544.314792 0.0000 BFGS: 423 16:13:24 -544.314792 0.0000 Minimization converged after 423 steps. Maximum force component: 8.871293894059096e-09 eV/Angstrom Maximum stress component: 6.417293231768048e-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 = [[2.06733438e-17 4.96469721e-01 2.50000000e-01] [5.00000000e-01 9.96469721e-01 2.50000000e-01] [3.67514428e-17 5.03530279e-01 7.50000000e-01] [5.00000000e-01 3.53027924e-03 7.50000000e-01] [3.13015409e-01 9.63186477e-01 6.03802332e-01] [6.86984591e-01 9.63186477e-01 8.96197668e-01] [8.13015409e-01 4.63186477e-01 6.03802332e-01] [1.86984591e-01 4.63186477e-01 8.96197668e-01] [6.86984591e-01 3.68135227e-02 3.96197668e-01] [3.13015409e-01 3.68135227e-02 1.03802332e-01] [1.86984591e-01 5.36813523e-01 3.96197668e-01] [8.13015409e-01 5.36813523e-01 1.03802332e-01] [1.47264715e-01 6.65121188e-02 7.98614696e-01] [8.52735285e-01 6.65121188e-02 7.01385304e-01] [6.47264715e-01 5.66512119e-01 7.98614696e-01] [3.52735285e-01 5.66512119e-01 7.01385304e-01] [8.52735285e-01 9.33487881e-01 2.01385304e-01] [1.47264715e-01 9.33487881e-01 2.98614696e-01] [3.52735285e-01 4.33487881e-01 2.01385304e-01] [6.47264715e-01 4.33487881e-01 2.98614696e-01] [1.48528079e-01 9.34581053e-01 6.72406597e-01] [8.51471921e-01 9.34581053e-01 8.27593403e-01] [6.48528079e-01 4.34581053e-01 6.72406597e-01] [3.51471921e-01 4.34581053e-01 8.27593403e-01] [8.51471921e-01 6.54189472e-02 3.27593403e-01] [1.48528079e-01 6.54189472e-02 1.72406597e-01] [3.51471921e-01 5.65418947e-01 3.27593403e-01] [6.48528079e-01 5.65418947e-01 1.72406597e-01] [9.15744602e-02 9.58551189e-01 4.95160179e-01] [9.08425540e-01 9.58551189e-01 4.83982114e-03] [5.91574460e-01 4.58551189e-01 4.95160179e-01] [4.08425540e-01 4.58551189e-01 4.83982114e-03] [9.08425540e-01 4.14488114e-02 5.04839821e-01] [9.15744602e-02 4.14488114e-02 9.95160179e-01] [4.08425540e-01 5.41448811e-01 5.04839821e-01] [5.91574460e-01 5.41448811e-01 9.95160179e-01] [6.07689365e-01 3.19039543e-01 8.00522694e-01] [3.92310635e-01 3.19039543e-01 6.99477306e-01] [1.07689365e-01 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3.67518417e-01 1.40844107e-01] [2.56858699e-01 7.70876727e-01 7.52206279e-01] [7.43141301e-01 7.70876727e-01 7.47793721e-01] [7.56858699e-01 2.70876727e-01 7.52206279e-01] [2.43141301e-01 2.70876727e-01 7.47793721e-01] [7.43141301e-01 2.29123273e-01 2.47793721e-01] [2.56858699e-01 2.29123273e-01 2.52206279e-01] [2.43141301e-01 7.29123273e-01 2.47793721e-01] [7.56858699e-01 7.29123273e-01 2.52206279e-01] [6.75451938e-01 2.28594906e-01 8.77984088e-01] [3.24548062e-01 2.28594906e-01 6.22015912e-01] [1.75451938e-01 7.28594906e-01 8.77984088e-01] [8.24548062e-01 7.28594906e-01 6.22015912e-01] [3.24548062e-01 7.71405094e-01 1.22015912e-01] [6.75451938e-01 7.71405094e-01 3.77984088e-01] [8.24548062e-01 2.71405094e-01 1.22015912e-01] [1.75451938e-01 2.71405094e-01 3.77984088e-01] [6.92252045e-01 9.24935484e-02 7.65830828e-01] [3.07747955e-01 9.24935484e-02 7.34169172e-01] [1.92252045e-01 5.92493548e-01 7.65830828e-01] [8.07747955e-01 5.92493548e-01 7.34169172e-01] [3.07747955e-01 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7.40517558e-01 6.87846585e-01] [3.69805073e-02 2.40517558e-01 8.12153415e-01] [9.63019493e-01 2.40517558e-01 6.87846585e-01] [4.63019493e-01 2.59482442e-01 1.87846585e-01] [5.36980507e-01 2.59482442e-01 3.12153415e-01] [9.63019493e-01 7.59482442e-01 1.87846585e-01] [3.69805073e-02 7.59482442e-01 3.12153415e-01] [4.75649815e-01 6.51490734e-01 4.94698022e-01] [5.24350185e-01 6.51490734e-01 5.30197794e-03] [9.75649815e-01 1.51490734e-01 4.94698022e-01] [2.43501854e-02 1.51490734e-01 5.30197794e-03] [5.24350185e-01 3.48509266e-01 5.05301978e-01] [4.75649815e-01 3.48509266e-01 9.94698022e-01] [2.43501854e-02 8.48509266e-01 5.05301978e-01] [9.75649815e-01 8.48509266e-01 9.94698022e-01] [6.05144944e-01 6.74252922e-01 6.76677887e-01] [3.94855056e-01 6.74252922e-01 8.23322113e-01] [1.05144944e-01 1.74252922e-01 6.76677887e-01] [8.94855056e-01 1.74252922e-01 8.23322113e-01] [3.94855056e-01 3.25747078e-01 3.23322113e-01] [6.05144944e-01 3.25747078e-01 1.76677887e-01] [8.94855056e-01 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2.83777667e-01 8.80097410e-01] [3.32222789e-01 2.16222333e-01 3.80097410e-01] [6.67777211e-01 2.16222333e-01 1.19902590e-01] [8.32222789e-01 7.16222333e-01 3.80097410e-01] [1.67777211e-01 7.16222333e-01 1.19902590e-01] [6.30469720e-01 9.06761532e-01 7.34175029e-01] [3.69530280e-01 9.06761532e-01 7.65824971e-01] [1.30469720e-01 4.06761532e-01 7.34175029e-01] [8.69530280e-01 4.06761532e-01 7.65824971e-01] [3.69530280e-01 9.32384682e-02 2.65824971e-01] [6.30469720e-01 9.32384682e-02 2.34175029e-01] [8.69530280e-01 5.93238468e-01 2.65824971e-01] [1.30469720e-01 5.93238468e-01 2.34175029e-01] [6.36304163e-01 3.81753957e-02 6.05532200e-01] [3.63695837e-01 3.81753957e-02 8.94467800e-01] [1.36304163e-01 5.38175396e-01 6.05532200e-01] [8.63695837e-01 5.38175396e-01 8.94467800e-01] [3.63695837e-01 9.61824604e-01 3.94467800e-01] [6.36304163e-01 9.61824604e-01 1.05532200e-01] [8.63695837e-01 4.61824604e-01 3.94467800e-01] [1.36304163e-01 4.61824604e-01 1.05532200e-01]] cellpar = Cell([[24.168192046791603, -1.172331284922105e-19, -0.06357086024180914], [-7.448972089947118e-20, 14.55000869945093, 2.3661383105295972e-18], [0.683888551472972, 1.5436555946879036e-18, 9.367872230700643]]) forces = [[-4.19836910e-29 8.25332509e-09 1.34585972e-27] [-4.21185642e-29 8.25332509e-09 1.34401223e-27] [ 4.23208741e-29 -8.25332509e-09 -1.34124100e-27] [ 4.21185642e-29 -8.25332509e-09 -1.34401223e-27] [ 5.26097224e-09 -6.25220728e-09 5.30731961e-09] [-5.26097224e-09 -6.25220728e-09 -5.30731961e-09] [ 5.26097224e-09 -6.25220728e-09 5.30731961e-09] [-5.26097224e-09 -6.25220728e-09 -5.30731961e-09] [-5.26097224e-09 6.25220728e-09 -5.30731961e-09] [ 5.26097224e-09 6.25220728e-09 5.30731961e-09] [-5.26097224e-09 6.25220728e-09 -5.30731961e-09] [ 5.26097224e-09 6.25220728e-09 5.30731961e-09] [ 1.95937497e-09 3.27963507e-09 1.68815566e-10] [-1.95937497e-09 3.27963507e-09 -1.68815566e-10] [ 1.95937497e-09 3.27963507e-09 1.68815566e-10] [-1.95937497e-09 3.27963507e-09 -1.68815566e-10] [-1.95937497e-09 -3.27963507e-09 -1.68815566e-10] [ 1.95937497e-09 -3.27963507e-09 1.68815566e-10] [-1.95937497e-09 -3.27963507e-09 -1.68815566e-10] [ 1.95937497e-09 -3.27963507e-09 1.68815566e-10] [ 1.89593862e-09 9.78436700e-10 -1.54446774e-10] [-1.89593862e-09 9.78436700e-10 1.54446774e-10] [ 1.89593862e-09 9.78436700e-10 -1.54446774e-10] [-1.89593862e-09 9.78436700e-10 1.54446774e-10] [-1.89593862e-09 -9.78436700e-10 1.54446774e-10] [ 1.89593862e-09 -9.78436700e-10 -1.54446774e-10] [-1.89593862e-09 -9.78436700e-10 1.54446774e-10] [ 1.89593862e-09 -9.78436700e-10 -1.54446774e-10] [ 3.27396280e-09 -1.78924244e-09 -3.16336133e-10] [-3.27396280e-09 -1.78924244e-09 3.16336133e-10] [ 3.27396280e-09 -1.78924244e-09 -3.16336133e-10] [-3.27396280e-09 -1.78924244e-09 3.16336133e-10] [-3.27396280e-09 1.78924244e-09 3.16336133e-10] [ 3.27396280e-09 1.78924244e-09 -3.16336133e-10] [-3.27396280e-09 1.78924244e-09 3.16336133e-10] [ 3.27396280e-09 1.78924244e-09 -3.16336133e-10] [ 1.52333877e-09 2.51487627e-09 -5.82153288e-10] [-1.52333877e-09 2.51487627e-09 5.82153288e-10] [ 1.52333877e-09 2.51487627e-09 -5.82153288e-10] [-1.52333877e-09 2.51487627e-09 5.82153288e-10] [-1.52333877e-09 -2.51487627e-09 5.82153288e-10] [ 1.52333877e-09 -2.51487627e-09 -5.82153288e-10] [-1.52333877e-09 -2.51487627e-09 5.82153288e-10] [ 1.52333877e-09 -2.51487627e-09 -5.82153288e-10] [ 1.93063721e-09 3.04570566e-09 7.35001104e-10] [-1.93063721e-09 3.04570566e-09 -7.35001104e-10] [ 1.93063721e-09 3.04570566e-09 7.35001104e-10] [-1.93063721e-09 3.04570566e-09 -7.35001104e-10] [-1.93063721e-09 -3.04570566e-09 -7.35001104e-10] [ 1.93063721e-09 -3.04570566e-09 7.35001104e-10] [-1.93063721e-09 -3.04570566e-09 -7.35001104e-10] [ 1.93063721e-09 -3.04570566e-09 7.35001104e-10] [-2.59898858e-09 -1.31805575e-09 7.44082934e-10] [ 2.59898858e-09 -1.31805575e-09 -7.44082934e-10] [-2.59898858e-09 -1.31805575e-09 7.44082934e-10] [ 2.59898858e-09 -1.31805575e-09 -7.44082934e-10] [ 2.59898858e-09 1.31805575e-09 -7.44082934e-10] [-2.59898858e-09 1.31805575e-09 7.44082934e-10] [ 2.59898858e-09 1.31805575e-09 -7.44082934e-10] [-2.59898858e-09 1.31805575e-09 7.44082934e-10] [ 2.73599057e-09 -1.23560745e-09 -1.90794365e-09] [-2.73599057e-09 -1.23560745e-09 1.90794365e-09] [ 2.73599057e-09 -1.23560745e-09 -1.90794365e-09] [-2.73599057e-09 -1.23560745e-09 1.90794365e-09] [-2.73599057e-09 1.23560745e-09 1.90794365e-09] [ 2.73599057e-09 1.23560745e-09 -1.90794365e-09] [-2.73599057e-09 1.23560745e-09 1.90794365e-09] [ 2.73599057e-09 1.23560745e-09 -1.90794365e-09] [ 1.23303302e-10 1.74155748e-09 -1.76767588e-09] [-1.23303302e-10 1.74155748e-09 1.76767588e-09] [ 1.23303302e-10 1.74155748e-09 -1.76767588e-09] [-1.23303302e-10 1.74155748e-09 1.76767588e-09] [-1.23303302e-10 -1.74155748e-09 1.76767588e-09] [ 1.23303302e-10 -1.74155748e-09 -1.76767588e-09] [-1.23303302e-10 -1.74155748e-09 1.76767588e-09] [ 1.23303302e-10 -1.74155748e-09 -1.76767588e-09] [ 8.74139776e-10 -6.07689136e-10 2.56063571e-09] [-8.74139776e-10 -6.07689136e-10 -2.56063571e-09] [ 8.74139776e-10 -6.07689136e-10 2.56063571e-09] [-8.74139776e-10 -6.07689136e-10 -2.56063571e-09] [-8.74139776e-10 6.07689136e-10 -2.56063571e-09] [ 8.74139776e-10 6.07689136e-10 2.56063571e-09] [-8.74139776e-10 6.07689136e-10 -2.56063571e-09] [ 8.74139776e-10 6.07689136e-10 2.56063571e-09] [ 1.24141846e-09 8.18782153e-11 6.93773824e-09] [-1.24141846e-09 8.18782153e-11 -6.93773824e-09] [ 1.24141846e-09 8.18782153e-11 6.93773824e-09] [-1.24141846e-09 8.18782153e-11 -6.93773824e-09] [-1.24141846e-09 -8.18782153e-11 -6.93773824e-09] [ 1.24141846e-09 -8.18782153e-11 6.93773824e-09] [-1.24141846e-09 -8.18782153e-11 -6.93773824e-09] [ 1.24141846e-09 -8.18782153e-11 6.93773824e-09] [ 2.23565597e-09 -1.49962630e-09 -1.51957628e-09] [-2.23565597e-09 -1.49962630e-09 1.51957628e-09] [ 2.23565597e-09 -1.49962630e-09 -1.51957628e-09] [-2.23565597e-09 -1.49962630e-09 1.51957628e-09] [-2.23565597e-09 1.49962630e-09 1.51957628e-09] [ 2.23565597e-09 1.49962630e-09 -1.51957628e-09] [-2.23565597e-09 1.49962630e-09 1.51957628e-09] [ 2.23565597e-09 1.49962630e-09 -1.51957628e-09] [-1.72739618e-09 5.82909394e-09 2.80573464e-09] [ 1.72739618e-09 5.82909394e-09 -2.80573464e-09] [-1.72739618e-09 5.82909394e-09 2.80573464e-09] [ 1.72739618e-09 5.82909394e-09 -2.80573464e-09] [ 1.72739618e-09 -5.82909394e-09 -2.80573464e-09] [-1.72739618e-09 -5.82909394e-09 2.80573464e-09] [ 1.72739618e-09 -5.82909394e-09 -2.80573464e-09] [-1.72739618e-09 -5.82909394e-09 2.80573464e-09] [ 5.06775676e-10 -1.87598569e-09 8.62662555e-10] [-5.06775676e-10 -1.87598569e-09 -8.62662555e-10] [ 5.06775676e-10 -1.87598569e-09 8.62662555e-10] [-5.06775676e-10 -1.87598569e-09 -8.62662555e-10] [-5.06775676e-10 1.87598569e-09 -8.62662555e-10] [ 5.06775676e-10 1.87598569e-09 8.62662555e-10] [-5.06775676e-10 1.87598569e-09 -8.62662555e-10] [ 5.06775676e-10 1.87598569e-09 8.62662555e-10] [-4.42201751e-09 7.54423514e-10 1.45342242e-09] [ 4.42201751e-09 7.54423514e-10 -1.45342242e-09] [-4.42201751e-09 7.54423514e-10 1.45342242e-09] [ 4.42201751e-09 7.54423514e-10 -1.45342242e-09] [ 4.42201751e-09 -7.54423514e-10 -1.45342242e-09] [-4.42201751e-09 -7.54423514e-10 1.45342242e-09] [ 4.42201751e-09 -7.54423514e-10 -1.45342242e-09] [-4.42201751e-09 -7.54423514e-10 1.45342242e-09] [ 1.98891206e-09 -2.17885168e-09 -8.26341609e-10] [-1.98891206e-09 -2.17885168e-09 8.26341609e-10] [ 1.98891206e-09 -2.17885168e-09 -8.26341609e-10] [-1.98891206e-09 -2.17885168e-09 8.26341609e-10] [-1.98891206e-09 2.17885168e-09 8.26341609e-10] [ 1.98891206e-09 2.17885168e-09 -8.26341609e-10] [-1.98891206e-09 2.17885168e-09 8.26341609e-10] [ 1.98891206e-09 2.17885168e-09 -8.26341609e-10] [-7.45639307e-09 2.96953552e-09 -6.66012242e-09] [ 7.45639307e-09 2.96953552e-09 6.66012242e-09] [-7.45639307e-09 2.96953552e-09 -6.66012242e-09] [ 7.45639307e-09 2.96953552e-09 6.66012242e-09] [ 7.45639307e-09 -2.96953552e-09 6.66012242e-09] [-7.45639307e-09 -2.96953552e-09 -6.66012242e-09] [ 7.45639307e-09 -2.96953552e-09 6.66012242e-09] [-7.45639307e-09 -2.96953552e-09 -6.66012242e-09] [ 2.27886323e-11 -5.67548272e-09 -3.28977701e-09] [-2.27886323e-11 -5.67548272e-09 3.28977701e-09] [ 2.27886323e-11 -5.67548272e-09 -3.28977701e-09] [-2.27886323e-11 -5.67548272e-09 3.28977701e-09] [-2.27886323e-11 5.67548272e-09 3.28977701e-09] [ 2.27886323e-11 5.67548272e-09 -3.28977701e-09] [-2.27886323e-11 5.67548272e-09 3.28977701e-09] [ 2.27886323e-11 5.67548272e-09 -3.28977701e-09] [-1.62804992e-09 -2.75090281e-09 -8.87129389e-09] [ 1.62804992e-09 -2.75090281e-09 8.87129389e-09] [-1.62804992e-09 -2.75090281e-09 -8.87129389e-09] [ 1.62804992e-09 -2.75090281e-09 8.87129389e-09] [ 1.62804992e-09 2.75090281e-09 8.87129389e-09] [-1.62804992e-09 2.75090281e-09 -8.87129389e-09] [ 1.62804992e-09 2.75090281e-09 8.87129389e-09] [-1.62804992e-09 2.75090281e-09 -8.87129389e-09] [ 2.85713506e-09 1.66879752e-09 -1.54438305e-09] [-2.85713506e-09 1.66879752e-09 1.54438305e-09] [ 2.85713506e-09 1.66879752e-09 -1.54438305e-09] [-2.85713506e-09 1.66879752e-09 1.54438305e-09] [-2.85713506e-09 -1.66879752e-09 1.54438305e-09] [ 2.85713506e-09 -1.66879752e-09 -1.54438305e-09] [-2.85713506e-09 -1.66879752e-09 1.54438305e-09] [ 2.85713506e-09 -1.66879752e-09 -1.54438305e-09]] stress = [ 6.41729323e-11 -5.85521016e-11 1.09698032e-14 1.87496151e-31 3.73977470e-11 4.37675586e-31] energy per atom = -3.318992631670936 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0