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: ThreeBodyCluster_KP_KaxirasPandey_1988_Si__MO_072486242437_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 19:45:34 -802.988047 2.286707 BFGS: 1 19:45:35 -804.097937 2.282179 BFGS: 2 19:45:35 -805.389140 2.278074 BFGS: 3 19:45:35 -806.328445 2.271252 BFGS: 4 19:45:35 -807.016321 2.259981 BFGS: 5 19:45:35 -807.656078 2.248529 BFGS: 6 19:45:36 -808.133143 2.237511 BFGS: 7 19:45:36 -808.703172 2.231151 BFGS: 8 19:45:36 -809.156096 2.220894 BFGS: 9 19:45:36 -809.643932 2.214784 BFGS: 10 19:45:36 -810.351344 2.206562 BFGS: 11 19:45:36 -810.752543 2.199128 BFGS: 12 19:45:36 -811.302939 2.195431 BFGS: 13 19:45:36 -811.773105 2.189765 BFGS: 14 19:45:36 -812.069873 2.181269 BFGS: 15 19:45:36 -812.505050 2.172819 BFGS: 16 19:45:36 -812.789607 2.164660 BFGS: 17 19:45:37 -813.154832 2.156832 BFGS: 18 19:45:37 -813.432508 2.148844 BFGS: 19 19:45:37 -813.781284 2.144044 BFGS: 20 19:45:37 -814.220562 2.137760 BFGS: 21 19:45:37 -814.491373 2.130183 BFGS: 22 19:45:37 -814.760515 2.122616 BFGS: 23 19:45:37 -815.028335 2.115072 BFGS: 24 19:45:38 -815.295098 2.107555 BFGS: 25 19:45:39 -815.832549 2.099751 BFGS: 26 19:45:39 -816.211864 2.094675 BFGS: 27 19:45:39 -816.476069 2.087312 BFGS: 28 19:45:40 -816.739887 2.079926 BFGS: 29 19:45:40 -817.003432 2.072537 BFGS: 30 19:45:41 -817.266779 2.065157 BFGS: 31 19:45:41 -817.656590 2.057535 BFGS: 32 19:45:41 -818.024369 2.054333 BFGS: 33 19:45:42 -818.421732 2.049625 BFGS: 34 19:45:42 -818.684648 2.042272 BFGS: 35 19:45:43 -819.120597 2.041003 BFGS: 36 19:45:43 -819.383829 2.033564 BFGS: 37 19:45:44 -819.790235 2.027301 BFGS: 38 19:45:44 -820.140031 2.019905 BFGS: 39 19:45:45 -820.655209 2.027798 BFGS: 40 19:45:46 -820.917821 2.020242 BFGS: 41 19:45:46 -821.180262 2.012744 BFGS: 42 19:45:47 -821.519743 2.004952 BFGS: 43 19:45:48 -821.782303 1.997499 BFGS: 44 19:45:49 -822.044711 1.990089 BFGS: 45 19:45:49 -822.389077 1.982257 BFGS: 46 19:45:50 -822.745329 1.978056 BFGS: 47 19:45:51 -823.008208 1.970750 BFGS: 48 19:45:52 -823.421429 1.967160 BFGS: 49 19:45:52 -823.683753 1.959922 BFGS: 50 19:45:53 -824.069382 1.952212 BFGS: 51 19:45:53 -824.428702 1.944943 BFGS: 52 19:45:54 -824.690939 1.937739 BFGS: 53 19:45:55 -824.952868 1.930533 BFGS: 54 19:45:55 -825.363697 1.926362 BFGS: 55 19:45:55 -825.625616 1.919068 BFGS: 56 19:45:56 -825.887215 1.911783 BFGS: 57 19:45:57 -826.148506 1.904502 BFGS: 58 19:45:58 -826.530067 1.897705 BFGS: 59 19:45:59 -826.790690 1.890319 BFGS: 60 19:46:00 -827.238886 1.882885 BFGS: 61 19:46:01 -827.499477 1.875544 BFGS: 62 19:46:01 -827.780612 1.868855 BFGS: 63 19:46:02 -828.040891 1.861540 BFGS: 64 19:46:04 -828.480815 1.861021 BFGS: 65 19:46:05 -828.740766 1.853638 BFGS: 66 19:46:07 -829.000390 1.846269 BFGS: 67 19:46:08 -829.469048 1.845903 BFGS: 68 19:46:10 -830.027926 1.851000 BFGS: 69 19:46:11 -830.350957 1.843403 BFGS: 70 19:46:12 -830.610697 1.836059 BFGS: 71 19:46:13 -830.869874 1.828727 BFGS: 72 19:46:14 -831.128512 1.821398 BFGS: 73 19:46:16 -831.386618 1.814066 BFGS: 74 19:46:17 -831.816316 1.813021 BFGS: 75 19:46:19 -832.206956 1.805148 BFGS: 76 19:46:20 -832.463305 1.797839 BFGS: 77 19:46:21 -832.719213 1.790497 BFGS: 78 19:46:22 -833.071550 1.782888 BFGS: 79 19:46:23 -833.326665 1.775500 BFGS: 80 19:46:24 -833.581282 1.768088 BFGS: 81 19:46:25 -833.835386 1.760657 BFGS: 82 19:46:25 -834.088964 1.753206 BFGS: 83 19:46:26 -834.342003 1.745738 BFGS: 84 19:46:27 -834.594489 1.738252 BFGS: 85 19:46:28 -834.846411 1.730748 BFGS: 86 19:46:29 -835.097757 1.723226 BFGS: 87 19:46:30 -835.556878 1.723641 BFGS: 88 19:46:31 -835.807507 1.715995 BFGS: 89 19:46:31 -836.057520 1.708353 BFGS: 90 19:46:33 -836.306905 1.700705 BFGS: 91 19:46:35 -836.555650 1.693047 BFGS: 92 19:46:35 -836.876425 1.684802 BFGS: 93 19:46:36 -837.180638 1.676915 BFGS: 94 19:46:37 -837.637040 1.671606 BFGS: 95 19:46:38 -837.885111 1.663982 BFGS: 96 19:46:39 -838.132363 1.656319 BFGS: 97 19:46:39 -838.642808 1.652697 BFGS: 98 19:46:40 -839.023438 1.644953 BFGS: 99 19:46:41 -839.268283 1.637266 BFGS: 100 19:46:41 -839.586307 1.631750 BFGS: 101 19:46:42 -839.955023 1.629252 BFGS: 102 19:46:43 -840.198804 1.621357 BFGS: 103 19:46:44 -840.597634 1.615929 BFGS: 104 19:46:45 -840.840843 1.608048 BFGS: 105 19:46:46 -841.205510 1.599366 BFGS: 106 19:46:47 -841.447963 1.591469 BFGS: 107 19:46:48 -841.782418 1.585326 BFGS: 108 19:46:48 -842.191235 1.577528 BFGS: 109 19:46:49 -842.432848 1.569574 BFGS: 110 19:46:50 -842.673499 1.561572 BFGS: 111 19:46:50 -842.913207 1.553533 BFGS: 112 19:46:51 -843.151976 1.545464 BFGS: 113 19:46:51 -843.389801 1.537367 BFGS: 114 19:46:51 -843.626675 1.529244 BFGS: 115 19:46:53 -843.862588 1.521096 BFGS: 116 19:46:53 -844.261386 1.513551 BFGS: 117 19:46:54 -844.554759 1.504852 BFGS: 118 19:46:55 -844.788887 1.496698 BFGS: 119 19:46:56 -845.127769 1.489770 BFGS: 120 19:46:57 -845.358958 1.481451 BFGS: 121 19:46:58 -845.870686 1.483431 BFGS: 122 19:46:59 -846.300685 1.482687 BFGS: 123 19:46:59 -846.678000 1.478594 BFGS: 124 19:47:00 -846.906107 1.470170 BFGS: 125 19:47:01 -847.259237 1.461574 BFGS: 126 19:47:02 -847.485019 1.453084 BFGS: 127 19:47:03 -847.709748 1.444591 BFGS: 128 19:47:04 -847.933433 1.436086 BFGS: 129 19:47:05 -848.156073 1.427565 BFGS: 130 19:47:06 -848.377664 1.419023 BFGS: 131 19:47:07 -848.598200 1.410457 BFGS: 132 19:47:08 -848.911209 1.401814 BFGS: 133 19:47:09 -849.130903 1.393185 BFGS: 134 19:47:09 -849.438935 1.388218 BFGS: 135 19:47:09 -849.718984 1.381065 BFGS: 136 19:47:10 -849.936861 1.372400 BFGS: 137 19:47:11 -850.153431 1.363717 BFGS: 138 19:47:12 -850.368708 1.355007 BFGS: 139 19:47:13 -850.673862 1.345697 BFGS: 140 19:47:14 -850.886639 1.336992 BFGS: 141 19:47:15 -851.098177 1.328226 BFGS: 142 19:47:16 -851.308477 1.319411 BFGS: 143 19:47:18 -851.517537 1.310553 BFGS: 144 19:47:18 -851.725348 1.301658 BFGS: 145 19:47:19 -851.931905 1.292727 BFGS: 146 19:47:20 -852.137198 1.283763 BFGS: 147 19:47:22 -852.341220 1.274765 BFGS: 148 19:47:23 -852.859484 1.273278 BFGS: 149 19:47:25 -853.191243 1.264068 BFGS: 150 19:47:27 -853.392926 1.254976 BFGS: 151 19:47:28 -853.593218 1.245847 BFGS: 152 19:47:29 -853.792142 1.236681 BFGS: 153 19:47:30 -853.989707 1.227478 BFGS: 154 19:47:31 -854.185919 1.218239 BFGS: 155 19:47:33 -854.380778 1.208965 BFGS: 156 19:47:34 -854.605509 1.195315 BFGS: 157 19:47:35 -854.797758 1.186010 BFGS: 158 19:47:36 -854.988603 1.176650 BFGS: 159 19:47:36 -855.178054 1.167243 BFGS: 160 19:47:37 -855.366110 1.157794 BFGS: 161 19:47:38 -855.552764 1.148305 BFGS: 162 19:47:39 -855.738008 1.138779 BFGS: 163 19:47:41 -855.921830 1.129216 BFGS: 164 19:47:41 -856.158251 1.121058 BFGS: 165 19:47:42 -856.339523 1.111354 BFGS: 166 19:47:43 -856.670454 1.105952 BFGS: 167 19:47:45 -856.849514 1.096322 BFGS: 168 19:47:47 -857.027040 1.086646 BFGS: 169 19:47:48 -857.203041 1.076927 BFGS: 170 19:47:49 -857.377521 1.067165 BFGS: 171 19:47:49 -857.550474 1.057361 BFGS: 172 19:47:51 -857.721897 1.047516 BFGS: 173 19:47:51 -858.084388 1.037436 BFGS: 174 19:47:51 -858.430673 1.033339 BFGS: 175 19:47:51 -858.600343 1.023494 BFGS: 176 19:47:51 -858.857667 1.015195 BFGS: 177 19:47:52 -859.181543 1.003186 BFGS: 178 19:47:52 -859.348866 0.993495 BFGS: 179 19:47:53 -859.677204 0.986967 BFGS: 180 19:47:54 -859.842189 0.976998 BFGS: 181 19:47:55 -860.005374 0.966950 BFGS: 182 19:47:56 -860.274974 0.956941 BFGS: 183 19:47:57 -860.435573 0.946738 BFGS: 184 19:47:58 -860.542006 0.935342 BFGS: 185 19:47:59 -860.698719 0.925076 BFGS: 186 19:48:01 -860.853648 0.914753 BFGS: 187 19:48:03 -860.958709 0.901483 BFGS: 188 19:48:05 -861.109864 0.891023 BFGS: 189 19:48:07 -861.259209 0.880516 BFGS: 190 19:48:08 -861.406740 0.869961 BFGS: 191 19:48:09 -861.780104 0.866048 BFGS: 192 19:48:10 -861.925046 0.855367 BFGS: 193 19:48:11 -862.068064 0.844656 BFGS: 194 19:48:13 -862.209174 0.833909 BFGS: 195 19:48:14 -862.348383 0.823123 BFGS: 196 19:48:15 -862.650516 0.816327 BFGS: 197 19:48:16 -863.092403 0.821219 BFGS: 198 19:48:17 -863.351625 0.815480 BFGS: 199 19:48:18 -863.671963 0.804755 BFGS: 200 19:48:19 -863.918744 0.793942 BFGS: 201 19:48:22 -864.052031 0.783063 BFGS: 202 19:48:23 -864.245832 0.771435 BFGS: 203 19:48:25 -864.375946 0.760425 BFGS: 204 19:48:26 -864.504042 0.749410 BFGS: 205 19:48:27 -864.750153 0.738167 BFGS: 206 19:48:28 -864.875047 0.727113 BFGS: 207 19:48:29 -864.997857 0.716026 BFGS: 208 19:48:30 -865.118608 0.704897 BFGS: 209 19:48:31 -865.237315 0.693722 BFGS: 210 19:48:31 -865.560257 0.695347 BFGS: 211 19:48:32 -865.675059 0.683913 BFGS: 212 19:48:34 -865.787831 0.672455 BFGS: 213 19:48:36 -865.898586 0.660966 BFGS: 214 19:48:37 -866.007330 0.649444 BFGS: 215 19:48:39 -866.216346 0.637477 BFGS: 216 19:48:40 -866.476345 0.634947 BFGS: 217 19:48:42 -866.529000 0.621223 BFGS: 218 19:48:44 -866.758606 0.610602 BFGS: 219 19:48:47 -866.775793 0.591956 BFGS: 220 19:48:49 -866.872885 0.580048 BFGS: 221 19:48:51 -866.967859 0.568146 BFGS: 222 19:48:53 -867.060727 0.556226 BFGS: 223 19:48:55 -867.151492 0.544276 BFGS: 224 19:48:55 -867.240157 0.532287 BFGS: 225 19:48:56 -867.278188 0.515522 BFGS: 226 19:48:57 -867.362237 0.503362 BFGS: 227 19:48:58 -867.606871 0.497467 BFGS: 228 19:49:00 -867.483234 0.475125 BFGS: 229 19:49:01 -867.720509 0.468396 BFGS: 230 19:49:03 -867.796858 0.455678 BFGS: 231 19:49:05 -867.870969 0.442996 BFGS: 232 19:49:08 -867.942880 0.430326 BFGS: 233 19:49:10 -868.012606 0.417653 BFGS: 234 19:49:10 -868.080150 0.404966 BFGS: 235 19:49:13 -868.259524 0.396555 BFGS: 236 19:49:16 -868.323228 0.383679 BFGS: 237 19:49:18 -868.384674 0.370808 BFGS: 238 19:49:21 -868.383196 0.354269 BFGS: 239 19:49:24 -868.439532 0.341316 BFGS: 240 19:49:25 -868.493625 0.328343 BFGS: 241 19:49:25 -868.545473 0.315343 BFGS: 242 19:49:26 -868.595071 0.302311 BFGS: 243 19:49:27 -868.746762 0.289074 BFGS: 244 19:49:28 -868.792691 0.276042 BFGS: 245 19:49:29 -868.969719 0.262649 BFGS: 246 19:49:31 -869.040633 0.248221 BFGS: 247 19:49:33 -869.081143 0.235389 BFGS: 248 19:49:35 -869.039588 0.221082 BFGS: 249 19:49:36 -869.074917 0.208006 BFGS: 250 19:49:37 -869.107872 0.194821 BFGS: 251 19:49:38 -869.342055 0.185228 BFGS: 252 19:49:40 -869.502622 0.175118 BFGS: 253 19:49:41 -869.530289 0.161463 BFGS: 254 19:49:42 -869.757108 0.150530 BFGS: 255 19:49:43 -869.780700 0.136687 BFGS: 256 19:49:45 -870.086586 0.122428 BFGS: 257 19:49:47 -870.222354 0.116545 BFGS: 258 19:49:48 -870.241078 0.102749 BFGS: 259 19:49:50 -870.257350 0.088979 BFGS: 260 19:49:51 -870.271189 0.075230 BFGS: 261 19:49:53 -870.210210 0.060265 BFGS: 262 19:49:54 -870.218957 0.050889 BFGS: 263 19:49:56 -870.225277 0.041192 BFGS: 264 19:49:58 -870.229196 0.032736 BFGS: 265 19:49:59 -870.230826 0.028233 BFGS: 266 19:50:01 -870.231287 0.026509 BFGS: 267 19:50:04 -870.234241 0.030047 BFGS: 268 19:50:06 -870.308567 0.039397 BFGS: 269 19:50:08 -870.309219 0.036529 BFGS: 270 19:50:11 -870.309709 0.029148 BFGS: 271 19:50:12 -870.309944 0.022930 BFGS: 272 19:50:13 -870.310403 0.018162 BFGS: 273 19:50:14 -870.310630 0.016506 BFGS: 274 19:50:16 -870.310817 0.015177 BFGS: 275 19:50:17 -870.310967 0.016197 BFGS: 276 19:50:18 -870.311110 0.015824 BFGS: 277 19:50:19 -870.311210 0.014332 BFGS: 278 19:50:22 -870.311287 0.014715 BFGS: 279 19:50:24 -870.311363 0.015245 BFGS: 280 19:50:25 -870.311443 0.015123 BFGS: 281 19:50:27 -870.311520 0.014304 BFGS: 282 19:50:31 -870.311596 0.013179 BFGS: 283 19:50:34 -870.311680 0.013446 BFGS: 284 19:50:36 -870.311770 0.013926 BFGS: 285 19:50:38 -870.311850 0.013424 BFGS: 286 19:50:40 -870.311917 0.012272 BFGS: 287 19:50:41 -870.311987 0.012183 BFGS: 288 19:50:43 -870.312078 0.012038 BFGS: 289 19:50:44 -870.312186 0.011086 BFGS: 290 19:50:45 -870.312296 0.009787 BFGS: 291 19:50:46 -870.312400 0.012009 BFGS: 292 19:50:48 -870.312512 0.013353 BFGS: 293 19:50:50 -870.312647 0.013441 BFGS: 294 19:50:53 -870.239811 0.020551 BFGS: 295 19:50:54 -870.312536 0.028617 BFGS: 296 19:50:57 -870.312969 0.016214 BFGS: 297 19:51:00 -870.313063 0.012199 BFGS: 298 19:51:03 -870.240238 0.018699 BFGS: 299 19:51:03 -870.313290 0.011190 BFGS: 300 19:51:07 -870.313364 0.010694 BFGS: 301 19:51:08 -870.240515 0.014140 BFGS: 302 19:51:09 -870.313468 0.008498 BFGS: 303 19:51:10 -870.313507 0.007454 BFGS: 304 19:51:11 -870.240669 0.015307 BFGS: 305 19:51:12 -870.240698 0.014702 BFGS: 306 19:51:15 -870.313603 0.009432 BFGS: 307 19:51:18 -870.313627 0.008247 BFGS: 308 19:51:21 -870.313647 0.007018 BFGS: 309 19:51:23 -870.240741 0.013906 BFGS: 310 19:51:24 -870.240770 0.012837 BFGS: 311 19:51:26 -870.313621 0.010601 BFGS: 312 19:51:28 -870.313655 0.008472 BFGS: 313 19:51:28 -870.240755 0.013609 BFGS: 314 19:51:31 -870.313672 0.007335 BFGS: 315 19:51:33 -870.240787 0.012192 BFGS: 316 19:51:34 -870.240793 0.011864 BFGS: 317 19:51:36 -870.313603 0.011789 BFGS: 318 19:51:36 -870.313653 0.009082 BFGS: 319 19:51:38 -870.240744 0.014133 BFGS: 320 19:51:39 -870.313674 0.007493 BFGS: 321 19:51:40 -870.240789 0.012171 BFGS: 322 19:51:42 -870.313678 0.007276 BFGS: 323 19:51:44 -870.240796 0.011831 BFGS: 324 19:51:46 -870.240798 0.011731 BFGS: 325 19:51:47 -870.313643 0.009988 BFGS: 326 19:51:47 -870.313668 0.008457 BFGS: 327 19:51:48 -870.240780 0.012551 BFGS: 328 19:51:49 -870.313677 0.007711 BFGS: 329 19:51:50 -870.240801 0.011553 BFGS: 330 19:51:51 -870.313678 0.007599 BFGS: 331 19:51:53 -870.313679 0.007542 BFGS: 332 19:51:57 -870.240658 0.016917 BFGS: 333 19:51:58 -870.240767 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9890 21:56:42 -870.240511 0.019014 BFGS: 9891 21:56:42 -870.313684 0.007104 BFGS: 9892 21:56:42 -870.240747 0.013767 BFGS: 9893 21:56:43 -870.240794 0.012471 BFGS: 9894 21:56:43 -870.313263 0.018836 BFGS: 9895 21:56:43 -870.313574 0.011383 BFGS: 9896 21:56:44 -870.240511 0.019014 BFGS: 9897 21:56:44 -870.313684 0.007104 BFGS: 9898 21:56:45 -870.240747 0.013767 BFGS: 9899 21:56:45 -870.240794 0.012471 BFGS: 9900 21:56:45 -870.313263 0.018836 BFGS: 9901 21:56:45 -870.313574 0.011383 BFGS: 9902 21:56:45 -870.240511 0.019014 BFGS: 9903 21:56:46 -870.313684 0.007104 BFGS: 9904 21:56:46 -870.240747 0.013767 BFGS: 9905 21:56:46 -870.240794 0.012471 BFGS: 9906 21:56:46 -870.313263 0.018836 BFGS: 9907 21:56:46 -870.313574 0.011383 BFGS: 9908 21:56:46 -870.240511 0.019014 BFGS: 9909 21:56:46 -870.313684 0.007104 BFGS: 9910 21:56:47 -870.240747 0.013767 BFGS: 9911 21:56:47 -870.240794 0.012471 BFGS: 9912 21:56:47 -870.313263 0.018836 BFGS: 9913 21:56:47 -870.313574 0.011383 BFGS: 9914 21:56:47 -870.240511 0.019014 BFGS: 9915 21:56:48 -870.313684 0.007104 BFGS: 9916 21:56:48 -870.240747 0.013767 BFGS: 9917 21:56:48 -870.240794 0.012471 BFGS: 9918 21:56:48 -870.313263 0.018836 BFGS: 9919 21:56:48 -870.313574 0.011383 BFGS: 9920 21:56:48 -870.240511 0.019014 BFGS: 9921 21:56:49 -870.313684 0.007104 BFGS: 9922 21:56:49 -870.240747 0.013767 BFGS: 9923 21:56:49 -870.240794 0.012471 BFGS: 9924 21:56:49 -870.313263 0.018836 BFGS: 9925 21:56:49 -870.313574 0.011382 BFGS: 9926 21:56:49 -870.240511 0.019014 BFGS: 9927 21:56:49 -870.313684 0.007104 BFGS: 9928 21:56:49 -870.240747 0.013767 BFGS: 9929 21:56:50 -870.240794 0.012471 BFGS: 9930 21:56:50 -870.313263 0.018836 BFGS: 9931 21:56:50 -870.313574 0.011382 BFGS: 9932 21:56:50 -870.240511 0.019014 BFGS: 9933 21:56:50 -870.313684 0.007104 BFGS: 9934 21:56:50 -870.240747 0.013767 BFGS: 9935 21:56:50 -870.240794 0.012471 BFGS: 9936 21:56:51 -870.313263 0.018836 BFGS: 9937 21:56:51 -870.313574 0.011382 BFGS: 9938 21:56:51 -870.240511 0.019013 BFGS: 9939 21:56:51 -870.313684 0.007104 BFGS: 9940 21:56:51 -870.240747 0.013767 BFGS: 9941 21:56:52 -870.240794 0.012471 BFGS: 9942 21:56:52 -870.313263 0.018836 BFGS: 9943 21:56:52 -870.313574 0.011382 BFGS: 9944 21:56:52 -870.240511 0.019013 BFGS: 9945 21:56:52 -870.313684 0.007104 BFGS: 9946 21:56:53 -870.240747 0.013767 BFGS: 9947 21:56:53 -870.240794 0.012470 BFGS: 9948 21:56:53 -870.313263 0.018835 BFGS: 9949 21:56:54 -870.313574 0.011382 BFGS: 9950 21:56:54 -870.240511 0.019013 BFGS: 9951 21:56:54 -870.313684 0.007104 BFGS: 9952 21:56:54 -870.240747 0.013767 BFGS: 9953 21:56:54 -870.240794 0.012470 BFGS: 9954 21:56:55 -870.313263 0.018835 BFGS: 9955 21:56:55 -870.313574 0.011382 BFGS: 9956 21:56:55 -870.240511 0.019013 BFGS: 9957 21:56:55 -870.313684 0.007104 BFGS: 9958 21:56:56 -870.240747 0.013767 BFGS: 9959 21:56:57 -870.240794 0.012470 BFGS: 9960 21:56:57 -870.313263 0.018835 BFGS: 9961 21:56:57 -870.313574 0.011382 BFGS: 9962 21:56:57 -870.240511 0.019013 BFGS: 9963 21:56:58 -870.313684 0.007104 BFGS: 9964 21:56:58 -870.240747 0.013767 BFGS: 9965 21:56:58 -870.240794 0.012470 BFGS: 9966 21:56:58 -870.313263 0.018835 BFGS: 9967 21:56:58 -870.313574 0.011382 BFGS: 9968 21:56:59 -870.240511 0.019013 BFGS: 9969 21:56:59 -870.313684 0.007104 BFGS: 9970 21:56:59 -870.240747 0.013767 BFGS: 9971 21:57:00 -870.240794 0.012470 BFGS: 9972 21:57:00 -870.313263 0.018835 BFGS: 9973 21:57:00 -870.313574 0.011382 BFGS: 9974 21:57:00 -870.240511 0.019013 BFGS: 9975 21:57:01 -870.313684 0.007104 BFGS: 9976 21:57:01 -870.240747 0.013767 BFGS: 9977 21:57:01 -870.240794 0.012470 BFGS: 9978 21:57:01 -870.313263 0.018835 BFGS: 9979 21:57:02 -870.313574 0.011382 BFGS: 9980 21:57:02 -870.240511 0.019013 BFGS: 9981 21:57:02 -870.313684 0.007104 BFGS: 9982 21:57:03 -870.240747 0.013767 BFGS: 9983 21:57:03 -870.240794 0.012470 BFGS: 9984 21:57:03 -870.313263 0.018835 BFGS: 9985 21:57:03 -870.313574 0.011382 BFGS: 9986 21:57:04 -870.240511 0.019013 BFGS: 9987 21:57:04 -870.313684 0.007104 BFGS: 9988 21:57:05 -870.240747 0.013767 BFGS: 9989 21:57:05 -870.240794 0.012470 BFGS: 9990 21:57:05 -870.313263 0.018835 BFGS: 9991 21:57:05 -870.313574 0.011382 BFGS: 9992 21:57:05 -870.240511 0.019013 BFGS: 9993 21:57:05 -870.313684 0.007104 BFGS: 9994 21:57:05 -870.240747 0.013767 BFGS: 9995 21:57:05 -870.240794 0.012470 BFGS: 9996 21:57:05 -870.313263 0.018835 BFGS: 9997 21:57:06 -870.313574 0.011382 BFGS: 9998 21:57:06 -870.240511 0.019013 BFGS: 9999 21:57:06 -870.313684 0.007104 BFGS: 10000 21:57:06 -870.240747 0.013767 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.012501049778203979 eV/Angstrom Maximum stress component: 0.00021025104103668206 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 = [[3.07611818e-17 5.06930953e-01 2.50000000e-01] [5.00000000e-01 6.93095314e-03 2.50000000e-01] [2.45819673e-16 4.93069047e-01 7.50000000e-01] [5.00000000e-01 9.93069047e-01 7.50000000e-01] [3.11731220e-01 9.64131056e-01 6.04880259e-01] [6.88268780e-01 9.64131056e-01 8.95119741e-01] [8.11731220e-01 4.64131056e-01 6.04880259e-01] [1.88268780e-01 4.64131056e-01 8.95119741e-01] [6.88268780e-01 3.58689439e-02 3.95119741e-01] [3.11731220e-01 3.58689439e-02 1.04880259e-01] [1.88268780e-01 5.35868944e-01 3.95119741e-01] [8.11731220e-01 5.35868944e-01 1.04880259e-01] [1.47360797e-01 6.66944695e-02 7.96193743e-01] [8.52639203e-01 6.66944695e-02 7.03806257e-01] [6.47360797e-01 5.66694469e-01 7.96193743e-01] [3.52639203e-01 5.66694469e-01 7.03806257e-01] [8.52639203e-01 9.33305531e-01 2.03806257e-01] [1.47360797e-01 9.33305531e-01 2.96193743e-01] [3.52639203e-01 4.33305531e-01 2.03806257e-01] [6.47360797e-01 4.33305531e-01 2.96193743e-01] [1.48889842e-01 9.34115055e-01 6.74637567e-01] [8.51110158e-01 9.34115055e-01 8.25362433e-01] [6.48889842e-01 4.34115055e-01 6.74637567e-01] [3.51110158e-01 4.34115055e-01 8.25362433e-01] [8.51110158e-01 6.58849449e-02 3.25362433e-01] [1.48889842e-01 6.58849449e-02 1.74637567e-01] [3.51110158e-01 5.65884945e-01 3.25362433e-01] [6.48889842e-01 5.65884945e-01 1.74637567e-01] [9.31750816e-02 9.56951229e-01 4.93088349e-01] [9.06824918e-01 9.56951229e-01 6.91165111e-03] [5.93175082e-01 4.56951229e-01 4.93088349e-01] [4.06824918e-01 4.56951229e-01 6.91165111e-03] [9.06824918e-01 4.30487711e-02 5.06911651e-01] [9.31750816e-02 4.30487711e-02 9.93088349e-01] [4.06824918e-01 5.43048771e-01 5.06911651e-01] [5.93175082e-01 5.43048771e-01 9.93088349e-01] [6.08331197e-01 3.18222969e-01 8.01736777e-01] [3.91668803e-01 3.18222969e-01 6.98263223e-01] [1.08331197e-01 8.18222969e-01 8.01736777e-01] [8.91668803e-01 8.18222969e-01 6.98263223e-01] [3.91668803e-01 6.81777031e-01 1.98263223e-01] [6.08331197e-01 6.81777031e-01 3.01736777e-01] [8.91668803e-01 1.81777031e-01 1.98263223e-01] [1.08331197e-01 1.81777031e-01 3.01736777e-01] [5.40116869e-01 2.48640641e-01 6.83311816e-01] [4.59883131e-01 2.48640641e-01 8.16688184e-01] [4.01168686e-02 7.48640641e-01 6.83311816e-01] [9.59883131e-01 7.48640641e-01 8.16688184e-01] [4.59883131e-01 7.51359359e-01 3.16688184e-01] [5.40116869e-01 7.51359359e-01 1.83311816e-01] [9.59883131e-01 2.51359359e-01 3.16688184e-01] [4.01168686e-02 2.51359359e-01 1.83311816e-01] [7.71460336e-01 1.28061240e-01 6.42992396e-01] [2.28539664e-01 1.28061240e-01 8.57007604e-01] [2.71460336e-01 6.28061240e-01 6.42992396e-01] [7.28539664e-01 6.28061240e-01 8.57007604e-01] [2.28539664e-01 8.71938760e-01 3.57007604e-01] [7.71460336e-01 8.71938760e-01 1.42992396e-01] [7.28539664e-01 3.71938760e-01 3.57007604e-01] [2.71460336e-01 3.71938760e-01 1.42992396e-01] [2.56713442e-01 7.64396259e-01 7.49642906e-01] [7.43286558e-01 7.64396259e-01 7.50357094e-01] [7.56713442e-01 2.64396259e-01 7.49642906e-01] [2.43286558e-01 2.64396259e-01 7.50357094e-01] [7.43286558e-01 2.35603741e-01 2.50357094e-01] [2.56713442e-01 2.35603741e-01 2.49642906e-01] [2.43286558e-01 7.35603741e-01 2.50357094e-01] [7.56713442e-01 7.35603741e-01 2.49642906e-01] [6.75526727e-01 2.22562881e-01 8.78456832e-01] [3.24473273e-01 2.22562881e-01 6.21543168e-01] [1.75526727e-01 7.22562881e-01 8.78456832e-01] [8.24473273e-01 7.22562881e-01 6.21543168e-01] [3.24473273e-01 7.77437119e-01 1.21543168e-01] [6.75526727e-01 7.77437119e-01 3.78456832e-01] [8.24473273e-01 2.77437119e-01 1.21543168e-01] [1.75526727e-01 2.77437119e-01 3.78456832e-01] [6.93519915e-01 8.94244908e-02 7.66891514e-01] [3.06480085e-01 8.94244908e-02 7.33108486e-01] [1.93519915e-01 5.89424491e-01 7.66891514e-01] [8.06480085e-01 5.89424491e-01 7.33108486e-01] [3.06480085e-01 9.10575509e-01 2.33108486e-01] [6.93519915e-01 9.10575509e-01 2.66891514e-01] [8.06480085e-01 4.10575509e-01 2.33108486e-01] [1.93519915e-01 4.10575509e-01 2.66891514e-01] [5.55743881e-01 9.78831688e-02 5.98947759e-01] [4.44256119e-01 9.78831688e-02 9.01052241e-01] [5.57438809e-02 5.97883169e-01 5.98947759e-01] [9.44256119e-01 5.97883169e-01 9.01052241e-01] [4.44256119e-01 9.02116831e-01 4.01052241e-01] [5.55743881e-01 9.02116831e-01 9.89477586e-02] [9.44256119e-01 4.02116831e-01 4.01052241e-01] [5.57438809e-02 4.02116831e-01 9.89477586e-02] [2.35466760e-01 8.82080772e-01 5.98406261e-01] [7.64533240e-01 8.82080772e-01 9.01593739e-01] [7.35466760e-01 3.82080772e-01 5.98406261e-01] [2.64533240e-01 3.82080772e-01 9.01593739e-01] [7.64533240e-01 1.17919228e-01 4.01593739e-01] [2.35466760e-01 1.17919228e-01 9.84062606e-02] [2.64533240e-01 6.17919228e-01 4.01593739e-01] [7.35466760e-01 6.17919228e-01 9.84062606e-02] [5.36967101e-01 7.39419979e-01 8.07244495e-01] [4.63032899e-01 7.39419979e-01 6.92755505e-01] [3.69671009e-02 2.39419979e-01 8.07244495e-01] [9.63032899e-01 2.39419979e-01 6.92755505e-01] [4.63032899e-01 2.60580021e-01 1.92755505e-01] [5.36967101e-01 2.60580021e-01 3.07244495e-01] [9.63032899e-01 7.60580021e-01 1.92755505e-01] [3.69671009e-02 7.60580021e-01 3.07244495e-01] [4.75977613e-01 6.54659845e-01 4.99318976e-01] [5.24022387e-01 6.54659845e-01 6.81024139e-04] [9.75977613e-01 1.54659845e-01 4.99318976e-01] [2.40223871e-02 1.54659845e-01 6.81024139e-04] [5.24022387e-01 3.45340155e-01 5.00681024e-01] [4.75977613e-01 3.45340155e-01 9.99318976e-01] [2.40223871e-02 8.45340155e-01 5.00681024e-01] [9.75977613e-01 8.45340155e-01 9.99318976e-01] [6.05186211e-01 6.74409150e-01 6.79815868e-01] [3.94813789e-01 6.74409150e-01 8.20184132e-01] [1.05186211e-01 1.74409150e-01 6.79815868e-01] [8.94813789e-01 1.74409150e-01 8.20184132e-01] [3.94813789e-01 3.25590850e-01 3.20184132e-01] [6.05186211e-01 3.25590850e-01 1.79815868e-01] [8.94813789e-01 8.25590850e-01 3.20184132e-01] [1.05186211e-01 8.25590850e-01 1.79815868e-01] [5.68231439e-01 6.11226424e-01 4.92918989e-01] [4.31768561e-01 6.11226424e-01 7.08101129e-03] [6.82314394e-02 1.11226424e-01 4.92918989e-01] [9.31768561e-01 1.11226424e-01 7.08101129e-03] [4.31768561e-01 3.88773576e-01 5.07081011e-01] [5.68231439e-01 3.88773576e-01 9.92918989e-01] [9.31768561e-01 8.88773576e-01 5.07081011e-01] [6.82314394e-02 8.88773576e-01 9.92918989e-01] [4.46252148e-01 8.88340743e-01 6.45295627e-01] [5.53747852e-01 8.88340743e-01 8.54704373e-01] [9.46252148e-01 3.88340743e-01 6.45295627e-01] [5.37478523e-02 3.88340743e-01 8.54704373e-01] [5.53747852e-01 1.11659257e-01 3.54704373e-01] [4.46252148e-01 1.11659257e-01 1.45295627e-01] [5.37478523e-02 6.11659257e-01 3.54704373e-01] [9.46252148e-01 6.11659257e-01 1.45295627e-01] [6.68144803e-01 7.83475937e-01 6.24423279e-01] [3.31855197e-01 7.83475937e-01 8.75576721e-01] [1.68144803e-01 2.83475937e-01 6.24423279e-01] [8.31855197e-01 2.83475937e-01 8.75576721e-01] [3.31855197e-01 2.16524063e-01 3.75576721e-01] [6.68144803e-01 2.16524063e-01 1.24423279e-01] [8.31855197e-01 7.16524063e-01 3.75576721e-01] [1.68144803e-01 7.16524063e-01 1.24423279e-01] [6.33740009e-01 9.08305040e-01 7.33980999e-01] [3.66259991e-01 9.08305040e-01 7.66019001e-01] [1.33740009e-01 4.08305040e-01 7.33980999e-01] [8.66259991e-01 4.08305040e-01 7.66019001e-01] [3.66259991e-01 9.16949603e-02 2.66019001e-01] [6.33740009e-01 9.16949603e-02 2.33980999e-01] [8.66259991e-01 5.91694960e-01 2.66019001e-01] [1.33740009e-01 5.91694960e-01 2.33980999e-01] [6.39699046e-01 3.77860674e-02 6.07401094e-01] [3.60300954e-01 3.77860674e-02 8.92598906e-01] [1.39699046e-01 5.37786067e-01 6.07401094e-01] [8.60300954e-01 5.37786067e-01 8.92598906e-01] [3.60300954e-01 9.62213933e-01 3.92598906e-01] [6.39699046e-01 9.62213933e-01 1.07401094e-01] [8.60300954e-01 4.62213933e-01 3.92598906e-01] [1.39699046e-01 4.62213933e-01 1.07401094e-01]] cellpar = Cell([[23.488912573181707, -2.9487657626460437e-18, -0.053687076401149184], [-1.778830990835846e-18, 14.072493756340277, -1.3141156527123814e-17], [0.6677529559715776, -8.576642339498358e-18, 9.076400810054231]]) forces = [[-2.60091535e-22 2.05760779e-03 -1.92143244e-21] [-2.60091535e-22 2.05760779e-03 -1.92143244e-21] [ 2.60091535e-22 -2.05760779e-03 1.92143244e-21] [ 2.60091535e-22 -2.05760779e-03 1.92143244e-21] [ 1.65260272e-03 7.10568112e-04 3.19196971e-03] [-1.65260272e-03 7.10568112e-04 -3.19196971e-03] [ 1.65260272e-03 7.10568112e-04 3.19196971e-03] [-1.65260272e-03 7.10568112e-04 -3.19196971e-03] [-1.65260272e-03 -7.10568112e-04 -3.19196971e-03] [ 1.65260272e-03 -7.10568112e-04 3.19196971e-03] [-1.65260272e-03 -7.10568112e-04 -3.19196971e-03] [ 1.65260272e-03 -7.10568112e-04 3.19196971e-03] [-2.28136787e-05 -3.32103956e-06 7.86316735e-06] [ 2.28136787e-05 -3.32103956e-06 -7.86316735e-06] [-2.28136787e-05 -3.32103956e-06 7.86316735e-06] [ 2.28136787e-05 -3.32103956e-06 -7.86316735e-06] [ 2.28136787e-05 3.32103956e-06 -7.86316735e-06] [-2.28136787e-05 3.32103956e-06 7.86316735e-06] [ 2.28136787e-05 3.32103956e-06 -7.86316735e-06] [-2.28136787e-05 3.32103956e-06 7.86316735e-06] [-1.89494633e-05 2.25374220e-05 -7.47216641e-06] [ 1.89494633e-05 2.25374220e-05 7.47216641e-06] [-1.89494633e-05 2.25374220e-05 -7.47216641e-06] [ 1.89494633e-05 2.25374220e-05 7.47216641e-06] [ 1.89494633e-05 -2.25374220e-05 7.47216641e-06] [-1.89494633e-05 -2.25374220e-05 -7.47216641e-06] [ 1.89494633e-05 -2.25374220e-05 7.47216641e-06] [-1.89494633e-05 -2.25374220e-05 -7.47216641e-06] [ 2.85875463e-06 3.20842825e-06 3.73801525e-06] [-2.85875463e-06 3.20842825e-06 -3.73801525e-06] [ 2.85875463e-06 3.20842825e-06 3.73801525e-06] [-2.85875463e-06 3.20842825e-06 -3.73801525e-06] [-2.85875463e-06 -3.20842825e-06 -3.73801525e-06] [ 2.85875463e-06 -3.20842825e-06 3.73801525e-06] [-2.85875463e-06 -3.20842825e-06 -3.73801525e-06] [ 2.85875463e-06 -3.20842825e-06 3.73801525e-06] [ 9.79202598e-05 6.55573281e-04 1.29159023e-04] [-9.79202598e-05 6.55573281e-04 -1.29159023e-04] [ 9.79202598e-05 6.55573281e-04 1.29159023e-04] [-9.79202598e-05 6.55573281e-04 -1.29159023e-04] [-9.79202598e-05 -6.55573281e-04 -1.29159023e-04] [ 9.79202598e-05 -6.55573281e-04 1.29159023e-04] [-9.79202598e-05 -6.55573281e-04 -1.29159023e-04] [ 9.79202598e-05 -6.55573281e-04 1.29159023e-04] [-4.28341874e-04 1.30723971e-03 -1.24113748e-03] [ 4.28341874e-04 1.30723971e-03 1.24113748e-03] [-4.28341874e-04 1.30723971e-03 -1.24113748e-03] [ 4.28341874e-04 1.30723971e-03 1.24113748e-03] [ 4.28341874e-04 -1.30723971e-03 1.24113748e-03] [-4.28341874e-04 -1.30723971e-03 -1.24113748e-03] [ 4.28341874e-04 -1.30723971e-03 1.24113748e-03] [-4.28341874e-04 -1.30723971e-03 -1.24113748e-03] [ 3.92668307e-04 4.96260806e-05 -2.96642660e-04] [-3.92668307e-04 4.96260806e-05 2.96642660e-04] [ 3.92668307e-04 4.96260806e-05 -2.96642660e-04] [-3.92668307e-04 4.96260806e-05 2.96642660e-04] [-3.92668307e-04 -4.96260806e-05 2.96642660e-04] [ 3.92668307e-04 -4.96260806e-05 -2.96642660e-04] [-3.92668307e-04 -4.96260806e-05 2.96642660e-04] [ 3.92668307e-04 -4.96260806e-05 -2.96642660e-04] [ 1.37379554e-05 3.82175403e-05 2.69055622e-05] [-1.37379554e-05 3.82175403e-05 -2.69055622e-05] [ 1.37379554e-05 3.82175403e-05 2.69055622e-05] [-1.37379554e-05 3.82175403e-05 -2.69055622e-05] [-1.37379554e-05 -3.82175403e-05 -2.69055622e-05] [ 1.37379554e-05 -3.82175403e-05 2.69055622e-05] [-1.37379554e-05 -3.82175403e-05 -2.69055622e-05] [ 1.37379554e-05 -3.82175403e-05 2.69055622e-05] [ 1.44795604e-04 5.55176555e-04 3.57561698e-04] [-1.44795604e-04 5.55176555e-04 -3.57561698e-04] [ 1.44795604e-04 5.55176555e-04 3.57561698e-04] [-1.44795604e-04 5.55176555e-04 -3.57561698e-04] [-1.44795604e-04 -5.55176555e-04 -3.57561698e-04] [ 1.44795604e-04 -5.55176555e-04 3.57561698e-04] [-1.44795604e-04 -5.55176555e-04 -3.57561698e-04] [ 1.44795604e-04 -5.55176555e-04 3.57561698e-04] [ 6.44410911e-04 2.59838015e-04 1.67261916e-03] [-6.44410911e-04 2.59838015e-04 -1.67261916e-03] [ 6.44410911e-04 2.59838015e-04 1.67261916e-03] [-6.44410911e-04 2.59838015e-04 -1.67261916e-03] [-6.44410911e-04 -2.59838015e-04 -1.67261916e-03] [ 6.44410911e-04 -2.59838015e-04 1.67261916e-03] [-6.44410911e-04 -2.59838015e-04 -1.67261916e-03] [ 6.44410911e-04 -2.59838015e-04 1.67261916e-03] [-5.37353113e-03 6.25354084e-03 -1.25010498e-02] [ 5.37353113e-03 6.25354084e-03 1.25010498e-02] [-5.37353113e-03 6.25354084e-03 -1.25010498e-02] [ 5.37353113e-03 6.25354084e-03 1.25010498e-02] [ 5.37353113e-03 -6.25354084e-03 1.25010498e-02] [-5.37353113e-03 -6.25354084e-03 -1.25010498e-02] [ 5.37353113e-03 -6.25354084e-03 1.25010498e-02] [-5.37353113e-03 -6.25354084e-03 -1.25010498e-02] [-5.02650827e-04 -2.97983215e-04 -1.14846995e-04] [ 5.02650827e-04 -2.97983215e-04 1.14846995e-04] [-5.02650827e-04 -2.97983215e-04 -1.14846995e-04] [ 5.02650827e-04 -2.97983215e-04 1.14846995e-04] [ 5.02650827e-04 2.97983215e-04 1.14846995e-04] [-5.02650827e-04 2.97983215e-04 -1.14846995e-04] [ 5.02650827e-04 2.97983215e-04 1.14846995e-04] [-5.02650827e-04 2.97983215e-04 -1.14846995e-04] [-9.91424978e-05 -8.29739702e-04 -4.64041332e-04] [ 9.91424978e-05 -8.29739702e-04 4.64041332e-04] [-9.91424978e-05 -8.29739702e-04 -4.64041332e-04] [ 9.91424978e-05 -8.29739702e-04 4.64041332e-04] [ 9.91424978e-05 8.29739702e-04 4.64041332e-04] [-9.91424978e-05 8.29739702e-04 -4.64041332e-04] [ 9.91424978e-05 8.29739702e-04 4.64041332e-04] [-9.91424978e-05 8.29739702e-04 -4.64041332e-04] [-3.76180383e-05 -3.73770767e-04 -1.09759685e-04] [ 3.76180383e-05 -3.73770767e-04 1.09759685e-04] [-3.76180383e-05 -3.73770767e-04 -1.09759685e-04] [ 3.76180383e-05 -3.73770767e-04 1.09759685e-04] [ 3.76180383e-05 3.73770767e-04 1.09759685e-04] [-3.76180383e-05 3.73770767e-04 -1.09759685e-04] [ 3.76180383e-05 3.73770767e-04 1.09759685e-04] [-3.76180383e-05 3.73770767e-04 -1.09759685e-04] [ 1.83422383e-05 -1.28183683e-04 -2.49160052e-05] [-1.83422383e-05 -1.28183683e-04 2.49160052e-05] [ 1.83422383e-05 -1.28183683e-04 -2.49160052e-05] [-1.83422383e-05 -1.28183683e-04 2.49160052e-05] [-1.83422383e-05 1.28183683e-04 2.49160052e-05] [ 1.83422383e-05 1.28183683e-04 -2.49160052e-05] [-1.83422383e-05 1.28183683e-04 2.49160052e-05] [ 1.83422383e-05 1.28183683e-04 -2.49160052e-05] [ 2.28077802e-05 -7.62069630e-05 2.34966288e-05] [-2.28077802e-05 -7.62069630e-05 -2.34966288e-05] [ 2.28077802e-05 -7.62069630e-05 2.34966288e-05] [-2.28077802e-05 -7.62069630e-05 -2.34966288e-05] [-2.28077802e-05 7.62069630e-05 -2.34966288e-05] [ 2.28077802e-05 7.62069630e-05 2.34966288e-05] [-2.28077802e-05 7.62069630e-05 -2.34966288e-05] [ 2.28077802e-05 7.62069630e-05 2.34966288e-05] [-1.96624084e-03 2.47833148e-03 2.04532364e-03] [ 1.96624084e-03 2.47833148e-03 -2.04532364e-03] [-1.96624084e-03 2.47833148e-03 2.04532364e-03] [ 1.96624084e-03 2.47833148e-03 -2.04532364e-03] [ 1.96624084e-03 -2.47833148e-03 -2.04532364e-03] [-1.96624084e-03 -2.47833148e-03 2.04532364e-03] [ 1.96624084e-03 -2.47833148e-03 -2.04532364e-03] [-1.96624084e-03 -2.47833148e-03 2.04532364e-03] [ 3.39125424e-04 -7.68716985e-04 2.38537692e-04] [-3.39125424e-04 -7.68716985e-04 -2.38537692e-04] [ 3.39125424e-04 -7.68716985e-04 2.38537692e-04] [-3.39125424e-04 -7.68716985e-04 -2.38537692e-04] [-3.39125424e-04 7.68716985e-04 -2.38537692e-04] [ 3.39125424e-04 7.68716985e-04 2.38537692e-04] [-3.39125424e-04 7.68716985e-04 -2.38537692e-04] [ 3.39125424e-04 7.68716985e-04 2.38537692e-04] [ 6.64346690e-05 2.82176129e-03 2.85678610e-03] [-6.64346690e-05 2.82176129e-03 -2.85678610e-03] [ 6.64346690e-05 2.82176129e-03 2.85678610e-03] [-6.64346690e-05 2.82176129e-03 -2.85678610e-03] [-6.64346690e-05 -2.82176129e-03 -2.85678610e-03] [ 6.64346690e-05 -2.82176129e-03 2.85678610e-03] [-6.64346690e-05 -2.82176129e-03 -2.85678610e-03] [ 6.64346690e-05 -2.82176129e-03 2.85678610e-03] [ 6.74016604e-03 4.84170646e-03 1.13201844e-02] [-6.74016604e-03 4.84170646e-03 -1.13201844e-02] [ 6.74016604e-03 4.84170646e-03 1.13201844e-02] [-6.74016604e-03 4.84170646e-03 -1.13201844e-02] [-6.74016604e-03 -4.84170646e-03 -1.13201844e-02] [ 6.74016604e-03 -4.84170646e-03 1.13201844e-02] [-6.74016604e-03 -4.84170646e-03 -1.13201844e-02] [ 6.74016604e-03 -4.84170646e-03 1.13201844e-02]] stress = [-6.55821240e-05 -6.06497153e-05 -2.10251041e-04 -1.34758829e-20 -6.92577732e-05 -5.56754458e-24] energy per atom = -5.306346021148219 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0