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 15:18:10 -524.481532 1.560838 BFGS: 1 15:18:10 -524.730359 1.554203 BFGS: 2 15:18:10 -525.150957 1.539774 BFGS: 3 15:18:10 -525.465063 1.525842 BFGS: 4 15:18:10 -525.718579 1.512548 BFGS: 5 15:18:10 -525.938314 1.501427 BFGS: 6 15:18:11 -526.139416 1.490444 BFGS: 7 15:18:11 -526.330285 1.479566 BFGS: 8 15:18:11 -526.515565 1.468806 BFGS: 9 15:18:11 -526.697838 1.458169 BFGS: 10 15:18:11 -526.878548 1.447652 BFGS: 11 15:18:11 -527.058507 1.437251 BFGS: 12 15:18:11 -527.238166 1.426960 BFGS: 13 15:18:12 -527.417766 1.416772 BFGS: 14 15:18:12 -527.597431 1.406680 BFGS: 15 15:18:13 -527.777210 1.396677 BFGS: 16 15:18:13 -527.957110 1.386756 BFGS: 17 15:18:13 -528.137113 1.376910 BFGS: 18 15:18:14 -528.317187 1.367132 BFGS: 19 15:18:14 -528.497291 1.357416 BFGS: 20 15:18:14 -528.677382 1.347758 BFGS: 21 15:18:14 -528.857413 1.338151 BFGS: 22 15:18:15 -529.037338 1.328591 BFGS: 23 15:18:15 -529.217114 1.319391 BFGS: 24 15:18:15 -529.396696 1.310278 BFGS: 25 15:18:16 -529.576043 1.301195 BFGS: 26 15:18:16 -529.755116 1.292136 BFGS: 27 15:18:16 -529.933875 1.283100 BFGS: 28 15:18:17 -530.112286 1.274083 BFGS: 29 15:18:17 -530.290314 1.265083 BFGS: 30 15:18:17 -530.467925 1.256097 BFGS: 31 15:18:18 -530.645090 1.247123 BFGS: 32 15:18:18 -530.821778 1.238161 BFGS: 33 15:18:18 -530.997962 1.229207 BFGS: 34 15:18:18 -531.173614 1.220260 BFGS: 35 15:18:19 -531.348709 1.211320 BFGS: 36 15:18:19 -531.523221 1.202384 BFGS: 37 15:18:19 -531.697128 1.193452 BFGS: 38 15:18:20 -531.870407 1.184522 BFGS: 39 15:18:20 -532.043036 1.175594 BFGS: 40 15:18:20 -532.214994 1.166667 BFGS: 41 15:18:21 -532.386260 1.157740 BFGS: 42 15:18:21 -532.556815 1.148811 BFGS: 43 15:18:21 -532.726641 1.139881 BFGS: 44 15:18:21 -532.895717 1.130949 BFGS: 45 15:18:22 -533.064027 1.122014 BFGS: 46 15:18:22 -533.231554 1.113076 BFGS: 47 15:18:22 -533.398279 1.104133 BFGS: 48 15:18:23 -533.564187 1.095186 BFGS: 49 15:18:23 -533.729262 1.086234 BFGS: 50 15:18:23 -533.893488 1.077277 BFGS: 51 15:18:23 -534.056848 1.068314 BFGS: 52 15:18:24 -534.219329 1.059345 BFGS: 53 15:18:24 -534.380915 1.050369 BFGS: 54 15:18:24 -534.541592 1.041386 BFGS: 55 15:18:25 -534.701346 1.032396 BFGS: 56 15:18:25 -534.860162 1.023399 BFGS: 57 15:18:25 -535.018026 1.014393 BFGS: 58 15:18:26 -535.174926 1.005380 BFGS: 59 15:18:26 -535.330848 0.996358 BFGS: 60 15:18:27 -535.485778 0.987328 BFGS: 61 15:18:27 -535.639704 0.978289 BFGS: 62 15:18:28 -535.792612 0.969241 BFGS: 63 15:18:28 -535.944491 0.960183 BFGS: 64 15:18:29 -536.095328 0.951116 BFGS: 65 15:18:29 -536.245110 0.942040 BFGS: 66 15:18:29 -536.393825 0.932954 BFGS: 67 15:18:30 -536.541463 0.923858 BFGS: 68 15:18:30 -536.688009 0.914751 BFGS: 69 15:18:30 -536.833454 0.905635 BFGS: 70 15:18:31 -536.977786 0.896508 BFGS: 71 15:18:31 -537.120992 0.887371 BFGS: 72 15:18:31 -537.263062 0.878222 BFGS: 73 15:18:32 -537.403985 0.869064 BFGS: 74 15:18:32 -537.543750 0.859894 BFGS: 75 15:18:32 -537.682346 0.850713 BFGS: 76 15:18:33 -537.819761 0.841521 BFGS: 77 15:18:33 -537.955986 0.832318 BFGS: 78 15:18:34 -538.091010 0.823103 BFGS: 79 15:18:34 -538.224823 0.813877 BFGS: 80 15:18:34 -538.357414 0.804640 BFGS: 81 15:18:35 -538.488773 0.795391 BFGS: 82 15:18:35 -538.618890 0.786130 BFGS: 83 15:18:35 -538.747755 0.776858 BFGS: 84 15:18:36 -538.875358 0.767574 BFGS: 85 15:18:36 -539.001689 0.758278 BFGS: 86 15:18:36 -539.126739 0.748970 BFGS: 87 15:18:36 -539.250499 0.739650 BFGS: 88 15:18:36 -539.372958 0.730318 BFGS: 89 15:18:37 -539.494107 0.720974 BFGS: 90 15:18:37 -539.613938 0.711618 BFGS: 91 15:18:37 -539.732440 0.702250 BFGS: 92 15:18:37 -539.849605 0.692869 BFGS: 93 15:18:38 -539.965423 0.683476 BFGS: 94 15:18:38 -540.079887 0.674071 BFGS: 95 15:18:38 -540.192986 0.664654 BFGS: 96 15:18:38 -540.304712 0.655224 BFGS: 97 15:18:39 -540.415057 0.645782 BFGS: 98 15:18:39 -540.524012 0.636327 BFGS: 99 15:18:39 -540.631568 0.626860 BFGS: 100 15:18:39 -540.737717 0.617381 BFGS: 101 15:18:40 -540.842450 0.607889 BFGS: 102 15:18:40 -540.945759 0.598385 BFGS: 103 15:18:40 -541.047637 0.588868 BFGS: 104 15:18:40 -541.148074 0.579339 BFGS: 105 15:18:40 -541.247063 0.569798 BFGS: 106 15:18:41 -541.344595 0.560244 BFGS: 107 15:18:41 -541.440663 0.550678 BFGS: 108 15:18:41 -541.535259 0.541100 BFGS: 109 15:18:41 -541.628375 0.531509 BFGS: 110 15:18:41 -541.720002 0.521906 BFGS: 111 15:18:42 -541.810134 0.512291 BFGS: 112 15:18:42 -541.898763 0.502665 BFGS: 113 15:18:42 -541.985881 0.493026 BFGS: 114 15:18:42 -542.071480 0.483375 BFGS: 115 15:18:42 -542.155554 0.473713 BFGS: 116 15:18:43 -542.238094 0.464039 BFGS: 117 15:18:43 -542.319094 0.454354 BFGS: 118 15:18:43 -542.398545 0.444658 BFGS: 119 15:18:43 -542.476441 0.434951 BFGS: 120 15:18:43 -542.552775 0.425233 BFGS: 121 15:18:44 -542.627539 0.415505 BFGS: 122 15:18:44 -542.700727 0.405767 BFGS: 123 15:18:44 -542.772331 0.396019 BFGS: 124 15:18:44 -542.842344 0.386261 BFGS: 125 15:18:44 -542.910760 0.376494 BFGS: 126 15:18:44 -542.977572 0.366718 BFGS: 127 15:18:45 -543.042773 0.356934 BFGS: 128 15:18:45 -543.106356 0.347142 BFGS: 129 15:18:45 -543.168315 0.337343 BFGS: 130 15:18:45 -543.228643 0.327536 BFGS: 131 15:18:45 -543.287335 0.317723 BFGS: 132 15:18:46 -543.344382 0.307905 BFGS: 133 15:18:46 -543.399781 0.298081 BFGS: 134 15:18:46 -543.453523 0.288253 BFGS: 135 15:18:46 -543.505603 0.278421 BFGS: 136 15:18:46 -543.556016 0.268586 BFGS: 137 15:18:47 -543.604754 0.258748 BFGS: 138 15:18:47 -543.651813 0.248910 BFGS: 139 15:18:47 -543.697187 0.239070 BFGS: 140 15:18:47 -543.740870 0.229231 BFGS: 141 15:18:47 -543.782857 0.219393 BFGS: 142 15:18:47 -543.823141 0.209558 BFGS: 143 15:18:47 -543.861719 0.199726 BFGS: 144 15:18:47 -543.898585 0.189899 BFGS: 145 15:18:47 -543.933734 0.180078 BFGS: 146 15:18:48 -543.967161 0.170264 BFGS: 147 15:18:48 -543.998862 0.160459 BFGS: 148 15:18:48 -544.028831 0.150664 BFGS: 149 15:18:48 -544.057064 0.140882 BFGS: 150 15:18:48 -544.083558 0.131114 BFGS: 151 15:18:48 -544.108308 0.121494 BFGS: 152 15:18:48 -544.131310 0.111941 BFGS: 153 15:18:48 -544.152560 0.102395 BFGS: 154 15:18:48 -544.172056 0.092859 BFGS: 155 15:18:49 -544.189794 0.083336 BFGS: 156 15:18:49 -544.205773 0.073831 BFGS: 157 15:18:49 -544.219990 0.068270 BFGS: 158 15:18:49 -544.232444 0.062864 BFGS: 159 15:18:49 -544.243139 0.057305 BFGS: 160 15:18:49 -544.252076 0.051559 BFGS: 161 15:18:49 -544.259268 0.045575 BFGS: 162 15:18:49 -544.264734 0.040280 BFGS: 163 15:18:50 -544.268528 0.039028 BFGS: 164 15:18:50 -544.270802 0.047940 BFGS: 165 15:18:50 -544.271898 0.051697 BFGS: 166 15:18:50 -544.273979 0.054222 BFGS: 167 15:18:50 -544.277974 0.052435 BFGS: 168 15:18:50 -544.282487 0.042319 BFGS: 169 15:18:50 -544.284886 0.031476 BFGS: 170 15:18:51 -544.285950 0.022718 BFGS: 171 15:18:51 -544.286273 0.023473 BFGS: 172 15:18:51 -544.286962 0.025207 BFGS: 173 15:18:51 -544.287962 0.025663 BFGS: 174 15:18:51 -544.289332 0.024026 BFGS: 175 15:18:51 -544.290325 0.026692 BFGS: 176 15:18:51 -544.290823 0.029275 BFGS: 177 15:18:51 -544.291124 0.030230 BFGS: 178 15:18:51 -544.291480 0.030468 BFGS: 179 15:18:52 -544.291860 0.030044 BFGS: 180 15:18:52 -544.292202 0.029369 BFGS: 181 15:18:52 -544.292512 0.028959 BFGS: 182 15:18:52 -544.292850 0.029068 BFGS: 183 15:18:52 -544.293231 0.029805 BFGS: 184 15:18:52 -544.293626 0.030909 BFGS: 185 15:18:52 -544.294040 0.031862 BFGS: 186 15:18:52 -544.294541 0.032247 BFGS: 187 15:18:52 -544.295171 0.031617 BFGS: 188 15:18:53 -544.295844 0.029802 BFGS: 189 15:18:53 -544.296432 0.027482 BFGS: 190 15:18:53 -544.296931 0.025525 BFGS: 191 15:18:53 -544.297418 0.024241 BFGS: 192 15:18:53 -544.297929 0.023744 BFGS: 193 15:18:53 -544.298462 0.023926 BFGS: 194 15:18:53 -544.299074 0.024382 BFGS: 195 15:18:53 -544.299887 0.024665 BFGS: 196 15:18:54 -544.300923 0.025016 BFGS: 197 15:18:54 -544.301963 0.028176 BFGS: 198 15:18:54 -544.302769 0.028028 BFGS: 199 15:18:54 -544.303393 0.023691 BFGS: 200 15:18:54 -544.304006 0.018928 BFGS: 201 15:18:54 -544.304656 0.018846 BFGS: 202 15:18:54 -544.305240 0.018940 BFGS: 203 15:18:54 -544.305729 0.018754 BFGS: 204 15:18:54 -544.306225 0.018413 BFGS: 205 15:18:55 -544.306826 0.017527 BFGS: 206 15:18:55 -544.307523 0.017513 BFGS: 207 15:18:55 -544.308238 0.021198 BFGS: 208 15:18:55 -544.308924 0.021565 BFGS: 209 15:18:55 -544.309582 0.017899 BFGS: 210 15:18:55 -544.310207 0.022655 BFGS: 211 15:18:55 -544.310794 0.024924 BFGS: 212 15:18:55 -544.311385 0.022460 BFGS: 213 15:18:56 -544.312025 0.016291 BFGS: 214 15:18:56 -544.312674 0.018152 BFGS: 215 15:18:56 -544.313224 0.016865 BFGS: 216 15:18:56 -544.313623 0.014328 BFGS: 217 15:18:56 -544.313898 0.010561 BFGS: 218 15:18:56 -544.314082 0.008793 BFGS: 219 15:18:56 -544.314199 0.009406 BFGS: 220 15:18:56 -544.314279 0.008476 BFGS: 221 15:18:56 -544.314346 0.006365 BFGS: 222 15:18:57 -544.314410 0.005370 BFGS: 223 15:18:57 -544.314467 0.005628 BFGS: 224 15:18:57 -544.314516 0.005122 BFGS: 225 15:18:57 -544.314556 0.004193 BFGS: 226 15:18:57 -544.314584 0.003242 BFGS: 227 15:18:57 -544.314601 0.003085 BFGS: 228 15:18:57 -544.314611 0.002847 BFGS: 229 15:18:57 -544.314620 0.002871 BFGS: 230 15:18:58 -544.314628 0.002782 BFGS: 231 15:18:58 -544.314637 0.002615 BFGS: 232 15:18:58 -544.314646 0.002436 BFGS: 233 15:18:58 -544.314656 0.002323 BFGS: 234 15:18:58 -544.314664 0.002335 BFGS: 235 15:18:58 -544.314669 0.002442 BFGS: 236 15:18:58 -544.314673 0.002553 BFGS: 237 15:18:59 -544.314676 0.002618 BFGS: 238 15:18:59 -544.314679 0.002622 BFGS: 239 15:18:59 -544.314681 0.002580 BFGS: 240 15:18:59 -544.314683 0.002524 BFGS: 241 15:18:59 -544.314685 0.002481 BFGS: 242 15:18:59 -544.314688 0.002470 BFGS: 243 15:18:59 -544.314691 0.002488 BFGS: 244 15:18:59 -544.314693 0.002504 BFGS: 245 15:18:59 -544.314695 0.002482 BFGS: 246 15:18:59 -544.314697 0.002404 BFGS: 247 15:18:59 -544.314699 0.002277 BFGS: 248 15:18:59 -544.314701 0.002144 BFGS: 249 15:18:59 -544.314703 0.002043 BFGS: 250 15:18:59 -544.314705 0.001993 BFGS: 251 15:18:59 -544.314708 0.002003 BFGS: 252 15:18:59 -544.314711 0.002057 BFGS: 253 15:19:00 -544.314714 0.002116 BFGS: 254 15:19:00 -544.314718 0.002124 BFGS: 255 15:19:00 -544.314721 0.002045 BFGS: 256 15:19:00 -544.314724 0.001891 BFGS: 257 15:19:00 -544.314727 0.001701 BFGS: 258 15:19:00 -544.314731 0.001551 BFGS: 259 15:19:00 -544.314736 0.001998 BFGS: 260 15:19:00 -544.314743 0.002458 BFGS: 261 15:19:00 -544.314751 0.002781 BFGS: 262 15:19:00 -544.314760 0.002502 BFGS: 263 15:19:00 -544.314766 0.001837 BFGS: 264 15:19:00 -544.314771 0.001692 BFGS: 265 15:19:00 -544.314775 0.001467 BFGS: 266 15:19:00 -544.314778 0.001399 BFGS: 267 15:19:00 -544.314781 0.001359 BFGS: 268 15:19:00 -544.314783 0.001162 BFGS: 269 15:19:00 -544.314784 0.000871 BFGS: 270 15:19:01 -544.314786 0.000844 BFGS: 271 15:19:01 -544.314787 0.000714 BFGS: 272 15:19:01 -544.314788 0.000700 BFGS: 273 15:19:01 -544.314789 0.000728 BFGS: 274 15:19:01 -544.314790 0.000581 BFGS: 275 15:19:01 -544.314790 0.000379 BFGS: 276 15:19:01 -544.314791 0.000333 BFGS: 277 15:19:01 -544.314791 0.000330 BFGS: 278 15:19:01 -544.314791 0.000286 BFGS: 279 15:19:01 -544.314791 0.000251 BFGS: 280 15:19:01 -544.314791 0.000187 BFGS: 281 15:19:01 -544.314791 0.000175 BFGS: 282 15:19:01 -544.314791 0.000144 BFGS: 283 15:19:01 -544.314791 0.000110 BFGS: 284 15:19:01 -544.314792 0.000109 BFGS: 285 15:19:02 -544.314792 0.000106 BFGS: 286 15:19:02 -544.314792 0.000075 BFGS: 287 15:19:02 -544.314792 0.000062 BFGS: 288 15:19:02 -544.314792 0.000057 BFGS: 289 15:19:02 -544.314792 0.000070 BFGS: 290 15:19:02 -544.314792 0.000080 BFGS: 291 15:19:02 -544.314792 0.000060 BFGS: 292 15:19:02 -544.314792 0.000031 BFGS: 293 15:19:02 -544.314792 0.000029 BFGS: 294 15:19:02 -544.314792 0.000025 BFGS: 295 15:19:02 -544.314792 0.000023 BFGS: 296 15:19:02 -544.314792 0.000022 BFGS: 297 15:19:02 -544.314792 0.000024 BFGS: 298 15:19:02 -544.314792 0.000027 BFGS: 299 15:19:02 -544.314792 0.000025 BFGS: 300 15:19:03 -544.314792 0.000015 BFGS: 301 15:19:03 -544.314792 0.000015 BFGS: 302 15:19:03 -544.314792 0.000015 BFGS: 303 15:19:03 -544.314792 0.000014 BFGS: 304 15:19:03 -544.314792 0.000013 BFGS: 305 15:19:03 -544.314792 0.000013 BFGS: 306 15:19:03 -544.314792 0.000013 BFGS: 307 15:19:04 -544.314792 0.000013 BFGS: 308 15:19:04 -544.314792 0.000013 BFGS: 309 15:19:04 -544.314792 0.000013 BFGS: 310 15:19:04 -544.314792 0.000013 BFGS: 311 15:19:04 -544.314792 0.000013 BFGS: 312 15:19:04 -544.314792 0.000013 BFGS: 313 15:19:04 -544.314792 0.000013 BFGS: 314 15:19:04 -544.314792 0.000012 BFGS: 315 15:19:04 -544.314792 0.000012 BFGS: 316 15:19:04 -544.314792 0.000012 BFGS: 317 15:19:04 -544.314792 0.000012 BFGS: 318 15:19:05 -544.314792 0.000011 BFGS: 319 15:19:05 -544.314792 0.000011 BFGS: 320 15:19:05 -544.314792 0.000012 BFGS: 321 15:19:05 -544.314792 0.000014 BFGS: 322 15:19:05 -544.314792 0.000015 BFGS: 323 15:19:05 -544.314792 0.000015 BFGS: 324 15:19:05 -544.314792 0.000012 BFGS: 325 15:19:05 -544.314792 0.000008 BFGS: 326 15:19:05 -544.314792 0.000007 BFGS: 327 15:19:05 -544.314792 0.000005 BFGS: 328 15:19:05 -544.314792 0.000005 BFGS: 329 15:19:05 -544.314792 0.000007 BFGS: 330 15:19:05 -544.314792 0.000007 BFGS: 331 15:19:05 -544.314792 0.000006 BFGS: 332 15:19:05 -544.314792 0.000004 BFGS: 333 15:19:05 -544.314792 0.000003 BFGS: 334 15:19:05 -544.314792 0.000001 BFGS: 335 15:19:06 -544.314792 0.000001 BFGS: 336 15:19:06 -544.314792 0.000001 BFGS: 337 15:19:06 -544.314792 0.000001 BFGS: 338 15:19:06 -544.314792 0.000001 BFGS: 339 15:19:06 -544.314792 0.000001 BFGS: 340 15:19:06 -544.314792 0.000001 BFGS: 341 15:19:06 -544.314792 0.000000 BFGS: 342 15:19:06 -544.314792 0.000000 BFGS: 343 15:19:06 -544.314792 0.000000 BFGS: 344 15:19:06 -544.314792 0.000000 BFGS: 345 15:19:06 -544.314792 0.000000 BFGS: 346 15:19:06 -544.314792 0.000000 BFGS: 347 15:19:06 -544.314792 0.000000 BFGS: 348 15:19:06 -544.314792 0.000000 BFGS: 349 15:19:06 -544.314792 0.000000 BFGS: 350 15:19:06 -544.314792 0.000000 BFGS: 351 15:19:07 -544.314792 0.000000 BFGS: 352 15:19:07 -544.314792 0.000000 BFGS: 353 15:19:07 -544.314792 0.000000 BFGS: 354 15:19:07 -544.314792 0.000000 BFGS: 355 15:19:07 -544.314792 0.000000 BFGS: 356 15:19:07 -544.314792 0.000000 BFGS: 357 15:19:07 -544.314792 0.000000 BFGS: 358 15:19:07 -544.314792 0.000000 BFGS: 359 15:19:07 -544.314792 0.000000 BFGS: 360 15:19:07 -544.314792 0.000000 BFGS: 361 15:19:07 -544.314792 0.000000 BFGS: 362 15:19:07 -544.314792 0.000000 BFGS: 363 15:19:07 -544.314792 0.000000 BFGS: 364 15:19:07 -544.314792 0.000000 BFGS: 365 15:19:07 -544.314792 0.000000 BFGS: 366 15:19:07 -544.314792 0.000000 BFGS: 367 15:19:07 -544.314792 0.000000 BFGS: 368 15:19:08 -544.314792 0.000000 BFGS: 369 15:19:08 -544.314792 0.000000 BFGS: 370 15:19:08 -544.314792 0.000000 BFGS: 371 15:19:08 -544.314792 0.000000 BFGS: 372 15:19:08 -544.314792 0.000000 BFGS: 373 15:19:08 -544.314792 0.000000 BFGS: 374 15:19:08 -544.314792 0.000000 BFGS: 375 15:19:08 -544.314792 0.000000 BFGS: 376 15:19:08 -544.314792 0.000000 BFGS: 377 15:19:08 -544.314792 0.000000 BFGS: 378 15:19:08 -544.314792 0.000000 BFGS: 379 15:19:08 -544.314792 0.000000 BFGS: 380 15:19:08 -544.314792 0.000000 BFGS: 381 15:19:08 -544.314792 0.000000 BFGS: 382 15:19:09 -544.314792 0.000000 BFGS: 383 15:19:09 -544.314792 0.000000 BFGS: 384 15:19:09 -544.314792 0.000000 BFGS: 385 15:19:09 -544.314792 0.000000 BFGS: 386 15:19:09 -544.314792 0.000000 BFGS: 387 15:19:09 -544.314792 0.000000 BFGS: 388 15:19:09 -544.314792 0.000000 BFGS: 389 15:19:09 -544.314792 0.000000 BFGS: 390 15:19:09 -544.314792 0.000000 BFGS: 391 15:19:09 -544.314792 0.000000 BFGS: 392 15:19:09 -544.314792 0.000000 BFGS: 393 15:19:10 -544.314792 0.000000 BFGS: 394 15:19:10 -544.314792 0.000000 BFGS: 395 15:19:10 -544.314792 0.000000 BFGS: 396 15:19:10 -544.314792 0.000000 BFGS: 397 15:19:10 -544.314792 0.000000 BFGS: 398 15:19:10 -544.314792 0.000000 BFGS: 399 15:19:10 -544.314792 0.000000 BFGS: 400 15:19:10 -544.314792 0.000000 BFGS: 401 15:19:10 -544.314792 0.000000 BFGS: 402 15:19:10 -544.314792 0.000000 BFGS: 403 15:19:10 -544.314792 0.000000 BFGS: 404 15:19:10 -544.314792 0.000000 BFGS: 405 15:19:11 -544.314792 0.000000 BFGS: 406 15:19:11 -544.314792 0.000000 BFGS: 407 15:19:11 -544.314792 0.000000 BFGS: 408 15:19:11 -544.314792 0.000000 BFGS: 409 15:19:11 -544.314792 0.000000 BFGS: 410 15:19:11 -544.314792 0.000000 BFGS: 411 15:19:11 -544.314792 0.000000 BFGS: 412 15:19:11 -544.314792 0.000000 BFGS: 413 15:19:11 -544.314792 0.000000 BFGS: 414 15:19:11 -544.314792 0.000000 BFGS: 415 15:19:11 -544.314792 0.000000 BFGS: 416 15:19:11 -544.314792 0.000000 BFGS: 417 15:19:11 -544.314792 0.000000 BFGS: 418 15:19:11 -544.314792 0.000000 BFGS: 419 15:19:11 -544.314792 0.000000 BFGS: 420 15:19:12 -544.314792 0.000000 BFGS: 421 15:19:12 -544.314792 0.000000 BFGS: 422 15:19:12 -544.314792 0.000000 BFGS: 423 15:19:12 -544.314792 0.000000 Minimization converged after 423 steps. Maximum force component: 8.871288052914171e-09 eV/Angstrom Maximum stress component: 6.417369573446356e-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 = [[4.01955894e-17 4.96469721e-01 2.50000000e-01] [5.00000000e-01 9.96469721e-01 2.50000000e-01] [1.37812493e-16 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 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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([[24.168192046791617, -4.2460755425667994e-20, -0.06357086024173371], [-1.929148884692617e-20, 14.550008699450927, 1.0673270615356997e-18], [0.6838885514729431, 6.786356484484159e-19, 9.367872230700648]]) forces = [[-1.33260345e-29 8.25331878e-09 6.05434806e-28] [-1.57092023e-29 8.25331878e-09 6.05441074e-28] [ 1.57092023e-29 -8.25331878e-09 -6.05441074e-28] [ 1.57092023e-29 -8.25331878e-09 -6.05441074e-28] [ 5.26096064e-09 -6.25221130e-09 5.30729294e-09] [-5.26096064e-09 -6.25221130e-09 -5.30729294e-09] [ 5.26096064e-09 -6.25221130e-09 5.30729294e-09] [-5.26096064e-09 -6.25221130e-09 -5.30729294e-09] [-5.26096064e-09 6.25221130e-09 -5.30729294e-09] [ 5.26096064e-09 6.25221130e-09 5.30729294e-09] [-5.26096064e-09 6.25221130e-09 -5.30729294e-09] [ 5.26096064e-09 6.25221130e-09 5.30729294e-09] [ 1.95933725e-09 3.27961274e-09 1.68840745e-10] [-1.95933725e-09 3.27961274e-09 -1.68840745e-10] [ 1.95933725e-09 3.27961274e-09 1.68840745e-10] [-1.95933725e-09 3.27961274e-09 -1.68840745e-10] [-1.95933725e-09 -3.27961274e-09 -1.68840745e-10] [ 1.95933725e-09 -3.27961274e-09 1.68840745e-10] [-1.95933725e-09 -3.27961274e-09 -1.68840745e-10] [ 1.95933725e-09 -3.27961274e-09 1.68840745e-10] [ 1.89594710e-09 9.78439577e-10 -1.54457179e-10] [-1.89594710e-09 9.78439577e-10 1.54457179e-10] [ 1.89594710e-09 9.78439577e-10 -1.54457179e-10] [-1.89594710e-09 9.78439577e-10 1.54457179e-10] [-1.89594710e-09 -9.78439577e-10 1.54457179e-10] [ 1.89594710e-09 -9.78439577e-10 -1.54457179e-10] [-1.89594710e-09 -9.78439577e-10 1.54457179e-10] [ 1.89594710e-09 -9.78439577e-10 -1.54457179e-10] [ 3.27399829e-09 -1.78927505e-09 -3.16347642e-10] [-3.27399829e-09 -1.78927505e-09 3.16347642e-10] [ 3.27399829e-09 -1.78927505e-09 -3.16347642e-10] [-3.27399829e-09 -1.78927505e-09 3.16347642e-10] [-3.27399829e-09 1.78927505e-09 3.16347642e-10] [ 3.27399829e-09 1.78927505e-09 -3.16347642e-10] [-3.27399829e-09 1.78927505e-09 3.16347642e-10] [ 3.27399829e-09 1.78927505e-09 -3.16347642e-10] [ 1.52332069e-09 2.51487709e-09 -5.82134270e-10] [-1.52332069e-09 2.51487709e-09 5.82134270e-10] [ 1.52332069e-09 2.51487709e-09 -5.82134270e-10] [-1.52332069e-09 2.51487709e-09 5.82134270e-10] [-1.52332069e-09 -2.51487709e-09 5.82134270e-10] [ 1.52332069e-09 -2.51487709e-09 -5.82134270e-10] [-1.52332069e-09 -2.51487709e-09 5.82134270e-10] [ 1.52332069e-09 -2.51487709e-09 -5.82134270e-10] [ 1.93059786e-09 3.04570711e-09 7.35010638e-10] [-1.93059786e-09 3.04570711e-09 -7.35010638e-10] [ 1.93059786e-09 3.04570711e-09 7.35010638e-10] [-1.93059786e-09 3.04570711e-09 -7.35010638e-10] [-1.93059786e-09 -3.04570711e-09 -7.35010638e-10] [ 1.93059786e-09 -3.04570711e-09 7.35010638e-10] [-1.93059786e-09 -3.04570711e-09 -7.35010638e-10] [ 1.93059786e-09 -3.04570711e-09 7.35010638e-10] [-2.59900333e-09 -1.31805332e-09 7.44055509e-10] [ 2.59900333e-09 -1.31805332e-09 -7.44055509e-10] [-2.59900333e-09 -1.31805332e-09 7.44055509e-10] [ 2.59900333e-09 -1.31805332e-09 -7.44055509e-10] [ 2.59900333e-09 1.31805332e-09 -7.44055509e-10] [-2.59900333e-09 1.31805332e-09 7.44055509e-10] [ 2.59900333e-09 1.31805332e-09 -7.44055509e-10] [-2.59900333e-09 1.31805332e-09 7.44055509e-10] [ 2.73599188e-09 -1.23560528e-09 -1.90794225e-09] [-2.73599188e-09 -1.23560528e-09 1.90794225e-09] [ 2.73599188e-09 -1.23560528e-09 -1.90794225e-09] [-2.73599188e-09 -1.23560528e-09 1.90794225e-09] [-2.73599188e-09 1.23560528e-09 1.90794225e-09] [ 2.73599188e-09 1.23560528e-09 -1.90794225e-09] [-2.73599188e-09 1.23560528e-09 1.90794225e-09] [ 2.73599188e-09 1.23560528e-09 -1.90794225e-09] [ 1.23288648e-10 1.74157271e-09 -1.76764913e-09] [-1.23288648e-10 1.74157271e-09 1.76764913e-09] [ 1.23288648e-10 1.74157271e-09 -1.76764913e-09] [-1.23288648e-10 1.74157271e-09 1.76764913e-09] [-1.23288648e-10 -1.74157271e-09 1.76764913e-09] [ 1.23288648e-10 -1.74157271e-09 -1.76764913e-09] [-1.23288648e-10 -1.74157271e-09 1.76764913e-09] [ 1.23288648e-10 -1.74157271e-09 -1.76764913e-09] [ 8.74139953e-10 -6.07693205e-10 2.56061611e-09] [-8.74139953e-10 -6.07693205e-10 -2.56061611e-09] [ 8.74139953e-10 -6.07693205e-10 2.56061611e-09] [-8.74139953e-10 -6.07693205e-10 -2.56061611e-09] [-8.74139953e-10 6.07693205e-10 -2.56061611e-09] [ 8.74139953e-10 6.07693205e-10 2.56061611e-09] [-8.74139953e-10 6.07693205e-10 -2.56061611e-09] [ 8.74139953e-10 6.07693205e-10 2.56061611e-09] [ 1.24140228e-09 8.18795792e-11 6.93773972e-09] [-1.24140228e-09 8.18795792e-11 -6.93773972e-09] [ 1.24140228e-09 8.18795792e-11 6.93773972e-09] [-1.24140228e-09 8.18795792e-11 -6.93773972e-09] [-1.24140228e-09 -8.18795792e-11 -6.93773972e-09] [ 1.24140228e-09 -8.18795792e-11 6.93773972e-09] [-1.24140228e-09 -8.18795792e-11 -6.93773972e-09] [ 1.24140228e-09 -8.18795792e-11 6.93773972e-09] [ 2.23565275e-09 -1.49961909e-09 -1.51960992e-09] [-2.23565275e-09 -1.49961909e-09 1.51960992e-09] [ 2.23565275e-09 -1.49961909e-09 -1.51960992e-09] [-2.23565275e-09 -1.49961909e-09 1.51960992e-09] [-2.23565275e-09 1.49961909e-09 1.51960992e-09] [ 2.23565275e-09 1.49961909e-09 -1.51960992e-09] [-2.23565275e-09 1.49961909e-09 1.51960992e-09] [ 2.23565275e-09 1.49961909e-09 -1.51960992e-09] [-1.72745223e-09 5.82908800e-09 2.80573429e-09] [ 1.72745223e-09 5.82908800e-09 -2.80573429e-09] [-1.72745223e-09 5.82908800e-09 2.80573429e-09] [ 1.72745223e-09 5.82908800e-09 -2.80573429e-09] [ 1.72745223e-09 -5.82908800e-09 -2.80573429e-09] [-1.72745223e-09 -5.82908800e-09 2.80573429e-09] [ 1.72745223e-09 -5.82908800e-09 -2.80573429e-09] [-1.72745223e-09 -5.82908800e-09 2.80573429e-09] [ 5.06836568e-10 -1.87597760e-09 8.62668775e-10] [-5.06836568e-10 -1.87597760e-09 -8.62668775e-10] [ 5.06836568e-10 -1.87597760e-09 8.62668775e-10] [-5.06836568e-10 -1.87597760e-09 -8.62668775e-10] [-5.06836568e-10 1.87597760e-09 -8.62668775e-10] [ 5.06836568e-10 1.87597760e-09 8.62668775e-10] [-5.06836568e-10 1.87597760e-09 -8.62668775e-10] [ 5.06836568e-10 1.87597760e-09 8.62668775e-10] [-4.42203007e-09 7.54433367e-10 1.45339557e-09] [ 4.42203007e-09 7.54433367e-10 -1.45339557e-09] [-4.42203007e-09 7.54433367e-10 1.45339557e-09] [ 4.42203007e-09 7.54433367e-10 -1.45339557e-09] [ 4.42203007e-09 -7.54433367e-10 -1.45339557e-09] [-4.42203007e-09 -7.54433367e-10 1.45339557e-09] [ 4.42203007e-09 -7.54433367e-10 -1.45339557e-09] [-4.42203007e-09 -7.54433367e-10 1.45339557e-09] [ 1.98886913e-09 -2.17879923e-09 -8.26335554e-10] [-1.98886913e-09 -2.17879923e-09 8.26335554e-10] [ 1.98886913e-09 -2.17879923e-09 -8.26335554e-10] [-1.98886913e-09 -2.17879923e-09 8.26335554e-10] [-1.98886913e-09 2.17879923e-09 8.26335554e-10] [ 1.98886913e-09 2.17879923e-09 -8.26335554e-10] [-1.98886913e-09 2.17879923e-09 8.26335554e-10] [ 1.98886913e-09 2.17879923e-09 -8.26335554e-10] [-7.45642033e-09 2.96953523e-09 -6.66012762e-09] [ 7.45642033e-09 2.96953523e-09 6.66012762e-09] [-7.45642033e-09 2.96953523e-09 -6.66012762e-09] [ 7.45642033e-09 2.96953523e-09 6.66012762e-09] [ 7.45642033e-09 -2.96953523e-09 6.66012762e-09] [-7.45642033e-09 -2.96953523e-09 -6.66012762e-09] [ 7.45642033e-09 -2.96953523e-09 6.66012762e-09] [-7.45642033e-09 -2.96953523e-09 -6.66012762e-09] [ 2.27805365e-11 -5.67550079e-09 -3.28980125e-09] [-2.27805365e-11 -5.67550079e-09 3.28980125e-09] [ 2.27805365e-11 -5.67550079e-09 -3.28980125e-09] [-2.27805365e-11 -5.67550079e-09 3.28980125e-09] [-2.27805365e-11 5.67550079e-09 3.28980125e-09] [ 2.27805365e-11 5.67550079e-09 -3.28980125e-09] [-2.27805365e-11 5.67550079e-09 3.28980125e-09] [ 2.27805365e-11 5.67550079e-09 -3.28980125e-09] [-1.62808918e-09 -2.75093009e-09 -8.87128805e-09] [ 1.62808918e-09 -2.75093009e-09 8.87128805e-09] [-1.62808918e-09 -2.75093009e-09 -8.87128805e-09] [ 1.62808918e-09 -2.75093009e-09 8.87128805e-09] [ 1.62808918e-09 2.75093009e-09 8.87128805e-09] [-1.62808918e-09 2.75093009e-09 -8.87128805e-09] [ 1.62808918e-09 2.75093009e-09 8.87128805e-09] [-1.62808918e-09 2.75093009e-09 -8.87128805e-09] [ 2.85713043e-09 1.66881943e-09 -1.54439309e-09] [-2.85713043e-09 1.66881943e-09 1.54439309e-09] [ 2.85713043e-09 1.66881943e-09 -1.54439309e-09] [-2.85713043e-09 1.66881943e-09 1.54439309e-09] [-2.85713043e-09 -1.66881943e-09 1.54439309e-09] [ 2.85713043e-09 -1.66881943e-09 -1.54439309e-09] [-2.85713043e-09 -1.66881943e-09 1.54439309e-09] [ 2.85713043e-09 -1.66881943e-09 -1.54439309e-09]] stress = [ 6.41736957e-11 -5.85522589e-11 1.17068023e-14 4.85579305e-32 3.73976133e-11 1.13351138e-31] energy per atom = -3.318992631670939 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0