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 08:29:15 -802.988047 2.286707 BFGS: 1 08:29:15 -804.097937 2.282179 BFGS: 2 08:29:16 -805.389140 2.278074 BFGS: 3 08:29:16 -806.328445 2.271252 BFGS: 4 08:29:17 -807.016321 2.259981 BFGS: 5 08:29:17 -807.656078 2.248529 BFGS: 6 08:29:18 -808.133143 2.237511 BFGS: 7 08:29:18 -808.703172 2.231151 BFGS: 8 08:29:19 -809.156096 2.220894 BFGS: 9 08:29:19 -809.643932 2.214784 BFGS: 10 08:29:20 -810.351344 2.206562 BFGS: 11 08:29:21 -810.752543 2.199128 BFGS: 12 08:29:22 -811.302939 2.195431 BFGS: 13 08:29:23 -811.773105 2.189765 BFGS: 14 08:29:23 -812.069873 2.181269 BFGS: 15 08:29:24 -812.505050 2.172819 BFGS: 16 08:29:25 -812.789607 2.164660 BFGS: 17 08:29:26 -813.154832 2.156832 BFGS: 18 08:29:27 -813.432508 2.148844 BFGS: 19 08:29:28 -813.781284 2.144044 BFGS: 20 08:29:30 -814.220562 2.137760 BFGS: 21 08:29:31 -814.491373 2.130183 BFGS: 22 08:29:32 -814.760515 2.122616 BFGS: 23 08:29:33 -815.028335 2.115072 BFGS: 24 08:29:34 -815.295098 2.107555 BFGS: 25 08:29:36 -815.832549 2.099751 BFGS: 26 08:29:37 -816.211864 2.094675 BFGS: 27 08:29:38 -816.476069 2.087312 BFGS: 28 08:29:39 -816.739887 2.079926 BFGS: 29 08:29:40 -817.003432 2.072537 BFGS: 30 08:29:41 -817.266779 2.065157 BFGS: 31 08:29:42 -817.656590 2.057535 BFGS: 32 08:29:44 -818.024369 2.054333 BFGS: 33 08:29:45 -818.421732 2.049625 BFGS: 34 08:29:47 -818.684648 2.042272 BFGS: 35 08:29:49 -819.120597 2.041003 BFGS: 36 08:29:50 -819.383829 2.033564 BFGS: 37 08:29:51 -819.790235 2.027301 BFGS: 38 08:29:54 -820.140031 2.019905 BFGS: 39 08:29:56 -820.655209 2.027798 BFGS: 40 08:29:57 -820.917821 2.020242 BFGS: 41 08:29:59 -821.180262 2.012744 BFGS: 42 08:30:00 -821.519743 2.004952 BFGS: 43 08:30:01 -821.782303 1.997499 BFGS: 44 08:30:02 -822.044711 1.990089 BFGS: 45 08:30:04 -822.389077 1.982257 BFGS: 46 08:30:04 -822.745329 1.978056 BFGS: 47 08:30:05 -823.008208 1.970750 BFGS: 48 08:30:06 -823.421429 1.967160 BFGS: 49 08:30:07 -823.683753 1.959922 BFGS: 50 08:30:07 -824.069382 1.952212 BFGS: 51 08:30:08 -824.428702 1.944943 BFGS: 52 08:30:09 -824.690939 1.937739 BFGS: 53 08:30:10 -824.952868 1.930533 BFGS: 54 08:30:11 -825.363697 1.926362 BFGS: 55 08:30:12 -825.625616 1.919068 BFGS: 56 08:30:12 -825.887215 1.911783 BFGS: 57 08:30:13 -826.148506 1.904502 BFGS: 58 08:30:13 -826.530067 1.897705 BFGS: 59 08:30:14 -826.790690 1.890319 BFGS: 60 08:30:15 -827.238886 1.882885 BFGS: 61 08:30:16 -827.499477 1.875544 BFGS: 62 08:30:17 -827.780612 1.868855 BFGS: 63 08:30:17 -828.040891 1.861540 BFGS: 64 08:30:18 -828.480815 1.861021 BFGS: 65 08:30:19 -828.740766 1.853638 BFGS: 66 08:30:19 -829.000390 1.846269 BFGS: 67 08:30:20 -829.469048 1.845903 BFGS: 68 08:30:21 -830.027926 1.851000 BFGS: 69 08:30:21 -830.350957 1.843403 BFGS: 70 08:30:22 -830.610697 1.836059 BFGS: 71 08:30:23 -830.869874 1.828727 BFGS: 72 08:30:23 -831.128512 1.821398 BFGS: 73 08:30:24 -831.386618 1.814066 BFGS: 74 08:30:25 -831.816316 1.813021 BFGS: 75 08:30:25 -832.206956 1.805148 BFGS: 76 08:30:26 -832.463305 1.797839 BFGS: 77 08:30:27 -832.719213 1.790497 BFGS: 78 08:30:28 -833.071550 1.782888 BFGS: 79 08:30:28 -833.326665 1.775500 BFGS: 80 08:30:29 -833.581282 1.768088 BFGS: 81 08:30:30 -833.835386 1.760657 BFGS: 82 08:30:31 -834.088964 1.753206 BFGS: 83 08:30:32 -834.342003 1.745738 BFGS: 84 08:30:33 -834.594489 1.738252 BFGS: 85 08:30:34 -834.846411 1.730748 BFGS: 86 08:30:35 -835.097757 1.723226 BFGS: 87 08:30:37 -835.556878 1.723641 BFGS: 88 08:30:42 -835.807507 1.715995 BFGS: 89 08:30:44 -836.057520 1.708353 BFGS: 90 08:30:48 -836.306905 1.700705 BFGS: 91 08:30:50 -836.555650 1.693047 BFGS: 92 08:30:51 -836.876425 1.684802 BFGS: 93 08:30:59 -837.180638 1.676915 BFGS: 94 08:31:08 -837.637040 1.671606 BFGS: 95 08:31:38 -837.885111 1.663982 BFGS: 96 08:32:34 -838.132363 1.656319 BFGS: 97 08:33:30 -838.642808 1.652697 BFGS: 98 08:33:58 -839.023438 1.644953 BFGS: 99 08:35:04 -839.268283 1.637266 BFGS: 100 08:35:50 -839.586307 1.631750 BFGS: 101 08:36:41 -839.955023 1.629252 BFGS: 102 08:37:27 -840.198804 1.621357 BFGS: 103 08:38:25 -840.597634 1.615929 BFGS: 104 08:39:04 -840.840843 1.608048 BFGS: 105 08:39:42 -841.205510 1.599366 BFGS: 106 08:40:52 -841.447963 1.591469 BFGS: 107 08:41:53 -841.782418 1.585326 BFGS: 108 08:42:37 -842.191235 1.577528 BFGS: 109 08:43:55 -842.432848 1.569574 BFGS: 110 08:44:55 -842.673499 1.561572 BFGS: 111 08:46:19 -842.913207 1.553533 BFGS: 112 08:46:45 -843.151976 1.545464 BFGS: 113 08:47:33 -843.389801 1.537367 BFGS: 114 08:47:40 -843.626675 1.529244 BFGS: 115 08:48:15 -843.862588 1.521096 BFGS: 116 08:48:32 -844.261386 1.513551 BFGS: 117 08:49:07 -844.554759 1.504852 BFGS: 118 08:49:50 -844.788887 1.496698 BFGS: 119 08:50:45 -845.127769 1.489770 BFGS: 120 08:51:17 -845.358958 1.481451 BFGS: 121 08:51:51 -845.870686 1.483431 BFGS: 122 08:51:56 -846.300685 1.482687 BFGS: 123 08:52:07 -846.678000 1.478594 BFGS: 124 08:52:19 -846.906107 1.470170 BFGS: 125 08:52:43 -847.259237 1.461574 BFGS: 126 08:52:59 -847.485019 1.453084 BFGS: 127 08:53:17 -847.709748 1.444591 BFGS: 128 08:53:55 -847.933433 1.436086 BFGS: 129 08:54:35 -848.156073 1.427565 BFGS: 130 08:54:43 -848.377664 1.419023 BFGS: 131 08:55:27 -848.598200 1.410457 BFGS: 132 08:55:34 -848.911209 1.401814 BFGS: 133 08:55:35 -849.130903 1.393185 BFGS: 134 08:55:36 -849.438935 1.388218 BFGS: 135 08:55:37 -849.718984 1.381065 BFGS: 136 08:55:38 -849.936861 1.372400 BFGS: 137 08:55:50 -850.153431 1.363717 BFGS: 138 08:55:52 -850.368708 1.355007 BFGS: 139 08:56:05 -850.673862 1.345697 BFGS: 140 08:56:18 -850.886639 1.336992 BFGS: 141 08:56:32 -851.098177 1.328226 BFGS: 142 08:56:36 -851.308477 1.319411 BFGS: 143 08:56:38 -851.517537 1.310553 BFGS: 144 08:57:04 -851.725348 1.301658 BFGS: 145 08:57:15 -851.931905 1.292727 BFGS: 146 08:57:41 -852.137198 1.283763 BFGS: 147 08:57:48 -852.341220 1.274765 BFGS: 148 08:58:04 -852.859484 1.273278 BFGS: 149 08:58:07 -853.191243 1.264068 BFGS: 150 08:58:18 -853.392926 1.254976 BFGS: 151 08:58:21 -853.593218 1.245847 BFGS: 152 08:58:22 -853.792142 1.236681 BFGS: 153 08:58:41 -853.989707 1.227478 BFGS: 154 08:58:51 -854.185919 1.218239 BFGS: 155 08:58:56 -854.380778 1.208965 BFGS: 156 08:59:17 -854.605509 1.195315 BFGS: 157 08:59:19 -854.797758 1.186010 BFGS: 158 08:59:40 -854.988603 1.176650 BFGS: 159 08:59:45 -855.178054 1.167243 BFGS: 160 08:59:51 -855.366110 1.157794 BFGS: 161 08:59:58 -855.552764 1.148305 BFGS: 162 09:00:02 -855.738008 1.138779 BFGS: 163 09:00:04 -855.921830 1.129216 BFGS: 164 09:00:06 -856.158251 1.121058 BFGS: 165 09:00:07 -856.339523 1.111354 BFGS: 166 09:00:08 -856.670454 1.105952 BFGS: 167 09:00:13 -856.849514 1.096322 BFGS: 168 09:00:19 -857.027040 1.086646 BFGS: 169 09:00:33 -857.203041 1.076927 BFGS: 170 09:00:49 -857.377521 1.067165 BFGS: 171 09:00:51 -857.550474 1.057361 BFGS: 172 09:00:52 -857.721897 1.047516 BFGS: 173 09:00:52 -858.084388 1.037436 BFGS: 174 09:00:53 -858.430673 1.033339 BFGS: 175 09:00:55 -858.600343 1.023494 BFGS: 176 09:00:56 -858.857667 1.015195 BFGS: 177 09:00:57 -859.181543 1.003186 BFGS: 178 09:00:58 -859.348866 0.993495 BFGS: 179 09:01:04 -859.677204 0.986967 BFGS: 180 09:01:06 -859.842189 0.976998 BFGS: 181 09:01:08 -860.005374 0.966950 BFGS: 182 09:01:09 -860.274974 0.956941 BFGS: 183 09:01:11 -860.435573 0.946738 BFGS: 184 09:01:23 -860.542006 0.935342 BFGS: 185 09:01:27 -860.698719 0.925076 BFGS: 186 09:01:55 -860.853648 0.914753 BFGS: 187 09:01:59 -860.958709 0.901483 BFGS: 188 09:02:17 -861.109864 0.891023 BFGS: 189 09:02:25 -861.259209 0.880516 BFGS: 190 09:02:26 -861.406740 0.869961 BFGS: 191 09:02:28 -861.780104 0.866048 BFGS: 192 09:02:30 -861.925046 0.855367 BFGS: 193 09:02:31 -862.068064 0.844656 BFGS: 194 09:02:35 -862.209174 0.833909 BFGS: 195 09:02:37 -862.348383 0.823123 BFGS: 196 09:02:38 -862.650516 0.816327 BFGS: 197 09:02:42 -863.092403 0.821219 BFGS: 198 09:02:43 -863.351625 0.815480 BFGS: 199 09:02:48 -863.671963 0.804755 BFGS: 200 09:02:52 -863.918744 0.793942 BFGS: 201 09:02:54 -864.052031 0.783063 BFGS: 202 09:02:55 -864.245832 0.771435 BFGS: 203 09:02:57 -864.375946 0.760425 BFGS: 204 09:03:01 -864.504042 0.749410 BFGS: 205 09:03:04 -864.750153 0.738167 BFGS: 206 09:03:11 -864.875047 0.727113 BFGS: 207 09:03:12 -864.997857 0.716026 BFGS: 208 09:03:21 -865.118608 0.704897 BFGS: 209 09:03:40 -865.237315 0.693722 BFGS: 210 09:03:45 -865.560257 0.695347 BFGS: 211 09:03:55 -865.675059 0.683913 BFGS: 212 09:04:11 -865.787831 0.672455 BFGS: 213 09:04:13 -865.898586 0.660966 BFGS: 214 09:04:20 -866.007330 0.649444 BFGS: 215 09:04:35 -866.216346 0.637477 BFGS: 216 09:04:39 -866.476345 0.634947 BFGS: 217 09:04:45 -866.529000 0.621223 BFGS: 218 09:05:22 -866.758606 0.610602 BFGS: 219 09:05:27 -866.775793 0.591956 BFGS: 220 09:05:32 -866.872885 0.580048 BFGS: 221 09:05:38 -866.967859 0.568146 BFGS: 222 09:06:04 -867.060727 0.556226 BFGS: 223 09:06:06 -867.151492 0.544276 BFGS: 224 09:06:26 -867.240157 0.532287 BFGS: 225 09:06:52 -867.278188 0.515522 BFGS: 226 09:06:58 -867.362237 0.503362 BFGS: 227 09:06:59 -867.606871 0.497467 BFGS: 228 09:07:06 -867.483234 0.475125 BFGS: 229 09:07:30 -867.720509 0.468396 BFGS: 230 09:07:41 -867.796858 0.455678 BFGS: 231 09:07:43 -867.870969 0.442996 BFGS: 232 09:07:44 -867.942880 0.430326 BFGS: 233 09:07:45 -868.012606 0.417653 BFGS: 234 09:07:47 -868.080150 0.404966 BFGS: 235 09:07:49 -868.259524 0.396555 BFGS: 236 09:07:50 -868.323228 0.383679 BFGS: 237 09:07:52 -868.384674 0.370808 BFGS: 238 09:07:54 -868.383196 0.354269 BFGS: 239 09:08:04 -868.439532 0.341316 BFGS: 240 09:08:08 -868.493625 0.328343 BFGS: 241 09:08:08 -868.545473 0.315343 BFGS: 242 09:08:09 -868.595071 0.302311 BFGS: 243 09:08:10 -868.746762 0.289074 BFGS: 244 09:08:22 -868.792691 0.276042 BFGS: 245 09:08:39 -868.969719 0.262649 BFGS: 246 09:08:40 -869.040633 0.248221 BFGS: 247 09:08:43 -869.081143 0.235389 BFGS: 248 09:08:43 -869.039588 0.221082 BFGS: 249 09:08:45 -869.074917 0.208006 BFGS: 250 09:08:46 -869.107872 0.194821 BFGS: 251 09:08:48 -869.342055 0.185228 BFGS: 252 09:08:59 -869.502622 0.175118 BFGS: 253 09:09:06 -869.530289 0.161463 BFGS: 254 09:09:07 -869.757108 0.150530 BFGS: 255 09:09:08 -869.780700 0.136687 BFGS: 256 09:09:20 -870.086586 0.122428 BFGS: 257 09:09:36 -870.222354 0.116545 BFGS: 258 09:09:43 -870.241078 0.102749 BFGS: 259 09:10:10 -870.257350 0.088979 BFGS: 260 09:10:11 -870.271189 0.075230 BFGS: 261 09:10:12 -870.210210 0.060265 BFGS: 262 09:10:14 -870.218957 0.050889 BFGS: 263 09:10:15 -870.225277 0.041192 BFGS: 264 09:10:16 -870.229196 0.032736 BFGS: 265 09:10:58 -870.230826 0.028233 BFGS: 266 09:10:59 -870.231287 0.026509 BFGS: 267 09:11:00 -870.234241 0.030047 BFGS: 268 09:11:00 -870.308567 0.039397 BFGS: 269 09:11:01 -870.309219 0.036529 BFGS: 270 09:11:04 -870.309709 0.029148 BFGS: 271 09:11:05 -870.309944 0.022930 BFGS: 272 09:11:06 -870.310403 0.018162 BFGS: 273 09:11:07 -870.310630 0.016506 BFGS: 274 09:11:08 -870.310817 0.015177 BFGS: 275 09:11:09 -870.310967 0.016197 BFGS: 276 09:11:10 -870.311110 0.015824 BFGS: 277 09:11:11 -870.311210 0.014332 BFGS: 278 09:11:12 -870.311287 0.014715 BFGS: 279 09:11:12 -870.311363 0.015245 BFGS: 280 09:11:13 -870.311443 0.015123 BFGS: 281 09:11:14 -870.311520 0.014304 BFGS: 282 09:11:16 -870.311596 0.013179 BFGS: 283 09:11:25 -870.311680 0.013446 BFGS: 284 09:11:26 -870.311770 0.013926 BFGS: 285 09:11:27 -870.311850 0.013424 BFGS: 286 09:11:27 -870.311917 0.012272 BFGS: 287 09:11:28 -870.311987 0.012183 BFGS: 288 09:11:29 -870.312078 0.012038 BFGS: 289 09:11:30 -870.312186 0.011086 BFGS: 290 09:11:31 -870.312296 0.009787 BFGS: 291 09:11:31 -870.312400 0.012009 BFGS: 292 09:11:37 -870.312512 0.013353 BFGS: 293 09:11:39 -870.312647 0.013441 BFGS: 294 09:12:14 -870.239811 0.020551 BFGS: 295 09:12:17 -870.312536 0.028617 BFGS: 296 09:12:19 -870.312969 0.016214 BFGS: 297 09:12:20 -870.313063 0.012199 BFGS: 298 09:12:26 -870.240238 0.018699 BFGS: 299 09:12:37 -870.313290 0.011190 BFGS: 300 09:12:43 -870.313364 0.010694 BFGS: 301 09:12:56 -870.240515 0.014140 BFGS: 302 09:13:01 -870.313468 0.008498 BFGS: 303 09:13:04 -870.313507 0.007454 BFGS: 304 09:13:05 -870.240669 0.015307 BFGS: 305 09:13:06 -870.240698 0.014702 BFGS: 306 09:13:07 -870.313603 0.009432 BFGS: 307 09:13:09 -870.313627 0.008247 BFGS: 308 09:13:10 -870.313647 0.007018 BFGS: 309 09:13:11 -870.240741 0.013906 BFGS: 310 09:13:13 -870.240770 0.012837 BFGS: 311 09:13:14 -870.313621 0.010601 BFGS: 312 09:13:15 -870.313655 0.008472 BFGS: 313 09:13:16 -870.240755 0.013609 BFGS: 314 09:13:17 -870.313672 0.007335 BFGS: 315 09:13:18 -870.240787 0.012192 BFGS: 316 09:13:24 -870.240793 0.011864 BFGS: 317 09:13:29 -870.313603 0.011789 BFGS: 318 09:13:40 -870.313653 0.009082 BFGS: 319 09:13:56 -870.240744 0.014133 BFGS: 320 09:13:58 -870.313674 0.007493 BFGS: 321 09:13:58 -870.240789 0.012171 BFGS: 322 09:14:03 -870.313678 0.007276 BFGS: 323 09:14:05 -870.240796 0.011831 BFGS: 324 09:14:05 -870.240798 0.011731 BFGS: 325 09:14:06 -870.313643 0.009988 BFGS: 326 09:14:07 -870.313668 0.008457 BFGS: 327 09:14:07 -870.240780 0.012551 BFGS: 328 09:14:08 -870.313677 0.007711 BFGS: 329 09:14:09 -870.240801 0.011553 BFGS: 330 09:14:13 -870.313678 0.007599 BFGS: 331 09:14:14 -870.313679 0.007542 BFGS: 332 09:14:16 -870.240658 0.016917 BFGS: 333 09:14:19 -870.240767 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9890 13:29:34 -870.240511 0.019014 BFGS: 9891 13:29:34 -870.313684 0.007104 BFGS: 9892 13:29:34 -870.240747 0.013767 BFGS: 9893 13:29:34 -870.240794 0.012471 BFGS: 9894 13:29:34 -870.313263 0.018836 BFGS: 9895 13:29:35 -870.313574 0.011383 BFGS: 9896 13:29:35 -870.240511 0.019014 BFGS: 9897 13:29:35 -870.313684 0.007104 BFGS: 9898 13:29:36 -870.240747 0.013767 BFGS: 9899 13:29:36 -870.240794 0.012471 BFGS: 9900 13:29:36 -870.313263 0.018836 BFGS: 9901 13:29:36 -870.313574 0.011383 BFGS: 9902 13:29:37 -870.240511 0.019014 BFGS: 9903 13:29:37 -870.313684 0.007104 BFGS: 9904 13:29:37 -870.240747 0.013767 BFGS: 9905 13:29:38 -870.240794 0.012471 BFGS: 9906 13:29:38 -870.313263 0.018836 BFGS: 9907 13:29:38 -870.313574 0.011383 BFGS: 9908 13:29:39 -870.240511 0.019014 BFGS: 9909 13:29:39 -870.313684 0.007104 BFGS: 9910 13:29:39 -870.240747 0.013767 BFGS: 9911 13:29:40 -870.240794 0.012471 BFGS: 9912 13:29:40 -870.313263 0.018836 BFGS: 9913 13:29:40 -870.313574 0.011383 BFGS: 9914 13:29:41 -870.240511 0.019014 BFGS: 9915 13:29:41 -870.313684 0.007104 BFGS: 9916 13:29:41 -870.240747 0.013767 BFGS: 9917 13:29:42 -870.240794 0.012471 BFGS: 9918 13:29:43 -870.313263 0.018836 BFGS: 9919 13:29:43 -870.313574 0.011383 BFGS: 9920 13:29:43 -870.240511 0.019014 BFGS: 9921 13:29:43 -870.313684 0.007104 BFGS: 9922 13:29:44 -870.240747 0.013767 BFGS: 9923 13:29:44 -870.240794 0.012471 BFGS: 9924 13:29:45 -870.313263 0.018836 BFGS: 9925 13:29:46 -870.313574 0.011382 BFGS: 9926 13:29:46 -870.240511 0.019014 BFGS: 9927 13:29:47 -870.313684 0.007104 BFGS: 9928 13:29:47 -870.240747 0.013767 BFGS: 9929 13:29:48 -870.240794 0.012471 BFGS: 9930 13:29:48 -870.313263 0.018836 BFGS: 9931 13:29:48 -870.313574 0.011382 BFGS: 9932 13:29:49 -870.240511 0.019014 BFGS: 9933 13:29:49 -870.313684 0.007104 BFGS: 9934 13:29:50 -870.240747 0.013767 BFGS: 9935 13:29:50 -870.240794 0.012471 BFGS: 9936 13:29:50 -870.313263 0.018836 BFGS: 9937 13:29:50 -870.313574 0.011382 BFGS: 9938 13:29:51 -870.240511 0.019013 BFGS: 9939 13:29:51 -870.313684 0.007104 BFGS: 9940 13:29:51 -870.240747 0.013767 BFGS: 9941 13:29:51 -870.240794 0.012471 BFGS: 9942 13:29:51 -870.313263 0.018836 BFGS: 9943 13:29:52 -870.313574 0.011382 BFGS: 9944 13:29:52 -870.240511 0.019013 BFGS: 9945 13:29:52 -870.313684 0.007104 BFGS: 9946 13:29:52 -870.240747 0.013767 BFGS: 9947 13:29:53 -870.240794 0.012470 BFGS: 9948 13:29:53 -870.313263 0.018835 BFGS: 9949 13:29:53 -870.313574 0.011382 BFGS: 9950 13:29:53 -870.240511 0.019013 BFGS: 9951 13:29:53 -870.313684 0.007104 BFGS: 9952 13:29:53 -870.240747 0.013767 BFGS: 9953 13:29:54 -870.240794 0.012470 BFGS: 9954 13:29:54 -870.313263 0.018835 BFGS: 9955 13:29:54 -870.313574 0.011382 BFGS: 9956 13:29:54 -870.240511 0.019013 BFGS: 9957 13:29:54 -870.313684 0.007104 BFGS: 9958 13:29:54 -870.240747 0.013767 BFGS: 9959 13:29:54 -870.240794 0.012470 BFGS: 9960 13:29:55 -870.313263 0.018835 BFGS: 9961 13:29:55 -870.313574 0.011382 BFGS: 9962 13:29:55 -870.240511 0.019013 BFGS: 9963 13:29:55 -870.313684 0.007104 BFGS: 9964 13:29:55 -870.240747 0.013767 BFGS: 9965 13:29:55 -870.240794 0.012470 BFGS: 9966 13:29:55 -870.313263 0.018835 BFGS: 9967 13:29:56 -870.313574 0.011382 BFGS: 9968 13:29:56 -870.240511 0.019013 BFGS: 9969 13:29:56 -870.313684 0.007104 BFGS: 9970 13:29:56 -870.240747 0.013767 BFGS: 9971 13:29:56 -870.240794 0.012470 BFGS: 9972 13:29:56 -870.313263 0.018835 BFGS: 9973 13:29:56 -870.313574 0.011382 BFGS: 9974 13:29:57 -870.240511 0.019013 BFGS: 9975 13:29:57 -870.313684 0.007104 BFGS: 9976 13:29:57 -870.240747 0.013767 BFGS: 9977 13:29:57 -870.240794 0.012470 BFGS: 9978 13:29:57 -870.313263 0.018835 BFGS: 9979 13:29:57 -870.313574 0.011382 BFGS: 9980 13:29:57 -870.240511 0.019013 BFGS: 9981 13:29:57 -870.313684 0.007104 BFGS: 9982 13:29:58 -870.240747 0.013767 BFGS: 9983 13:29:58 -870.240794 0.012470 BFGS: 9984 13:29:58 -870.313263 0.018835 BFGS: 9985 13:29:58 -870.313574 0.011382 BFGS: 9986 13:29:58 -870.240511 0.019013 BFGS: 9987 13:29:58 -870.313684 0.007104 BFGS: 9988 13:29:58 -870.240747 0.013767 BFGS: 9989 13:29:59 -870.240794 0.012470 BFGS: 9990 13:29:59 -870.313263 0.018835 BFGS: 9991 13:29:59 -870.313574 0.011382 BFGS: 9992 13:30:00 -870.240511 0.019013 BFGS: 9993 13:30:01 -870.313684 0.007104 BFGS: 9994 13:30:02 -870.240747 0.013767 BFGS: 9995 13:30:02 -870.240794 0.012470 BFGS: 9996 13:30:02 -870.313263 0.018835 BFGS: 9997 13:30:03 -870.313574 0.011382 BFGS: 9998 13:30:04 -870.240511 0.019013 BFGS: 9999 13:30:04 -870.313684 0.007104 BFGS: 10000 13:30:05 -870.240747 0.013767 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.012501049778288755 eV/Angstrom Maximum stress component: 0.00021025104103083395 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 = [[1.00000000e+00 5.06930953e-01 2.50000000e-01] [5.00000000e-01 6.93095314e-03 2.50000000e-01] [1.00000000e+00 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 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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([[23.488912573181523, -2.057792678213385e-18, -0.05368707640225139], [-1.2169297345554668e-18, 14.072493756340245, 4.845494872141006e-18], [0.6677529559719879, 3.0731006007523738e-18, 9.076400810054269]]) forces = [[-1.77933218e-22 2.05760779e-03 7.08483385e-22] [-1.77933218e-22 2.05760779e-03 7.08483385e-22] [ 1.77933218e-22 -2.05760779e-03 -7.08483388e-22] [ 1.77933218e-22 -2.05760779e-03 -7.08483385e-22] [ 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 -3.32103954e-06 7.86316735e-06] [ 2.28136787e-05 -3.32103954e-06 -7.86316735e-06] [-2.28136787e-05 -3.32103954e-06 7.86316735e-06] [ 2.28136787e-05 -3.32103954e-06 -7.86316735e-06] [ 2.28136787e-05 3.32103954e-06 -7.86316735e-06] [-2.28136787e-05 3.32103954e-06 7.86316735e-06] [ 2.28136787e-05 3.32103954e-06 -7.86316735e-06] [-2.28136787e-05 3.32103954e-06 7.86316735e-06] [-1.89494633e-05 2.25374220e-05 -7.47216642e-06] [ 1.89494633e-05 2.25374220e-05 7.47216642e-06] [-1.89494633e-05 2.25374220e-05 -7.47216642e-06] [ 1.89494633e-05 2.25374220e-05 7.47216642e-06] [ 1.89494633e-05 -2.25374220e-05 7.47216642e-06] [-1.89494633e-05 -2.25374220e-05 -7.47216642e-06] [ 1.89494633e-05 -2.25374220e-05 7.47216642e-06] [-1.89494633e-05 -2.25374220e-05 -7.47216642e-06] [ 2.85875457e-06 3.20842826e-06 3.73801528e-06] [-2.85875457e-06 3.20842826e-06 -3.73801528e-06] [ 2.85875457e-06 3.20842826e-06 3.73801528e-06] [-2.85875457e-06 3.20842826e-06 -3.73801528e-06] [-2.85875457e-06 -3.20842826e-06 -3.73801528e-06] [ 2.85875457e-06 -3.20842826e-06 3.73801528e-06] [-2.85875457e-06 -3.20842826e-06 -3.73801528e-06] [ 2.85875457e-06 -3.20842826e-06 3.73801528e-06] [ 9.79202597e-05 6.55573281e-04 1.29159023e-04] [-9.79202597e-05 6.55573281e-04 -1.29159023e-04] [ 9.79202597e-05 6.55573281e-04 1.29159023e-04] [-9.79202597e-05 6.55573281e-04 -1.29159023e-04] [-9.79202597e-05 -6.55573281e-04 -1.29159023e-04] [ 9.79202597e-05 -6.55573281e-04 1.29159023e-04] [-9.79202597e-05 -6.55573281e-04 -1.29159023e-04] [ 9.79202597e-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] [ 1.37379555e-05 3.82175403e-05 2.69055622e-05] [-1.37379555e-05 3.82175403e-05 -2.69055622e-05] [ 1.37379555e-05 3.82175403e-05 2.69055622e-05] [-1.37379555e-05 3.82175403e-05 -2.69055622e-05] [-1.37379555e-05 -3.82175403e-05 -2.69055622e-05] [ 1.37379555e-05 -3.82175403e-05 2.69055622e-05] [-1.37379555e-05 -3.82175403e-05 -2.69055622e-05] [ 1.37379555e-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] [-9.91424977e-05 -8.29739702e-04 -4.64041332e-04] [ 9.91424977e-05 -8.29739702e-04 4.64041332e-04] [-9.91424977e-05 -8.29739702e-04 -4.64041332e-04] [ 9.91424977e-05 -8.29739702e-04 4.64041332e-04] [ 9.91424977e-05 8.29739702e-04 4.64041332e-04] [-9.91424977e-05 8.29739702e-04 -4.64041332e-04] [ 9.91424977e-05 8.29739702e-04 4.64041332e-04] [-9.91424977e-05 8.29739702e-04 -4.64041332e-04] [-3.76180385e-05 -3.73770767e-04 -1.09759685e-04] [ 3.76180385e-05 -3.73770767e-04 1.09759685e-04] [-3.76180385e-05 -3.73770767e-04 -1.09759685e-04] [ 3.76180385e-05 -3.73770767e-04 1.09759685e-04] [ 3.76180385e-05 3.73770767e-04 1.09759685e-04] [-3.76180385e-05 3.73770767e-04 -1.09759685e-04] [ 3.76180385e-05 3.73770767e-04 1.09759685e-04] [-3.76180385e-05 3.73770767e-04 -1.09759685e-04] [ 1.83422382e-05 -1.28183683e-04 -2.49160052e-05] [-1.83422382e-05 -1.28183683e-04 2.49160052e-05] [ 1.83422382e-05 -1.28183683e-04 -2.49160052e-05] [-1.83422382e-05 -1.28183683e-04 2.49160052e-05] [-1.83422382e-05 1.28183683e-04 2.49160052e-05] [ 1.83422382e-05 1.28183683e-04 -2.49160052e-05] [-1.83422382e-05 1.28183683e-04 2.49160052e-05] [ 1.83422382e-05 1.28183683e-04 -2.49160052e-05] [ 2.28077803e-05 -7.62069630e-05 2.34966288e-05] [-2.28077803e-05 -7.62069630e-05 -2.34966288e-05] [ 2.28077803e-05 -7.62069630e-05 2.34966288e-05] [-2.28077803e-05 -7.62069630e-05 -2.34966288e-05] [-2.28077803e-05 7.62069630e-05 -2.34966288e-05] [ 2.28077803e-05 7.62069630e-05 2.34966288e-05] [-2.28077803e-05 7.62069630e-05 -2.34966288e-05] [ 2.28077803e-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] [ 6.64346689e-05 2.82176129e-03 2.85678610e-03] [-6.64346689e-05 2.82176129e-03 -2.85678610e-03] [ 6.64346689e-05 2.82176129e-03 2.85678610e-03] [-6.64346689e-05 2.82176129e-03 -2.85678610e-03] [-6.64346689e-05 -2.82176129e-03 -2.85678610e-03] [ 6.64346689e-05 -2.82176129e-03 2.85678610e-03] [-6.64346689e-05 -2.82176129e-03 -2.85678610e-03] [ 6.64346689e-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 -6.11660548e-24 -6.92577732e-05 -3.80885569e-24] energy per atom = -5.306346021148168 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0