element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: TorchML_MACE_GuptaTadmorMartiniani_2024_Si__MO_781946209112_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 00:08:40 -85.639465 0.884849 BFGS: 1 00:09:22 -85.563566 1.105448 BFGS: 2 00:10:02 -85.097070 2.020869 BFGS: 3 00:10:39 -84.366957 2.878591 BFGS: 4 00:11:17 -83.382702 3.726942 BFGS: 5 00:11:53 -82.144312 4.469311 BFGS: 6 00:12:28 -80.669101 5.093038 BFGS: 7 00:13:03 -78.915007 5.621130 BFGS: 8 00:13:41 -76.756103 5.967154 BFGS: 9 00:14:13 -73.862863 6.031238 BFGS: 10 00:14:44 -69.702899 8.392243 BFGS: 11 00:15:15 -64.370088 11.696078 BFGS: 12 00:15:45 -57.925020 14.744882 BFGS: 13 00:16:17 -50.503231 18.819795 BFGS: 14 00:16:48 -42.346047 22.783210 BFGS: 15 00:17:17 -15.266677 2115.233845 BFGS: 16 00:17:48 187.302814 7882.110265 BFGS: 17 00:18:19 234.214812 8202.085651 BFGS: 18 00:18:49 461.926463 20131.164339 BFGS: 19 00:19:10 -366.208726 78405.107101 BFGS: 20 00:19:36 -188.769873 57754.787536 BFGS: 21 00:19:59 -119.183878 54610.677518 BFGS: 22 00:20:29 -23.372535 71546.999394 BFGS: 23 00:21:03 161.416466 79176.572620 BFGS: 24 00:21:43 424.635884 31468.523714 BFGS: 25 00:22:32 472.273156 39586.769510 BFGS: 26 00:23:10 497.178671 43943.375411 BFGS: 27 00:23:42 521.710916 24245.305133 BFGS: 28 00:24:14 540.266255 44233.212546 BFGS: 29 00:24:44 561.464692 46437.646633 BFGS: 30 00:25:11 592.743473 49532.552944 BFGS: 31 00:25:42 627.540599 53115.316441 BFGS: 32 00:26:13 689.853042 58750.639201 BFGS: 33 00:26:51 725.426145 61533.963709 BFGS: 34 00:27:21 767.207205 64163.086803 BFGS: 35 00:27:51 805.223475 58496.905672 BFGS: 36 00:28:21 832.962459 60975.425147 BFGS: 37 00:28:51 862.483113 62522.746786 BFGS: 38 00:29:22 899.016770 64342.092960 BFGS: 39 00:29:58 940.444809 67341.078328 BFGS: 40 00:30:27 1027.979724 73242.135108 BFGS: 41 00:30:56 1107.297354 78382.962762 BFGS: 42 00:31:23 1193.974857 85089.414977 BFGS: 43 00:31:52 1261.476348 92781.710111 BFGS: 44 00:32:21 1334.875048 100207.488303 BFGS: 45 00:32:51 1403.064187 112266.527168 BFGS: 46 00:33:17 1467.409663 122931.515074 BFGS: 47 00:33:43 1534.442391 134005.581662 BFGS: 48 00:34:13 1602.939021 141036.263313 BFGS: 49 00:34:43 1664.800175 145170.298950 BFGS: 50 00:35:13 1721.460979 148861.466171 BFGS: 51 00:35:43 1780.902339 151009.796689 BFGS: 52 00:36:22 1850.427446 155307.216072 BFGS: 53 00:36:51 1911.068337 159557.349269 BFGS: 54 00:37:18 1998.383131 159912.050596 BFGS: 55 00:37:49 2082.758289 158213.687656 BFGS: 56 00:38:19 2174.831303 164677.261145 BFGS: 57 00:38:46 2249.951463 173560.832806 BFGS: 58 00:39:18 2378.398574 223155.019429 BFGS: 59 00:39:51 2712.876204 683994.731008 BFGS: 60 00:40:18 3123.385689 880077.475196 BFGS: 61 00:40:49 3822.673690 1129142.911520 BFGS: 62 00:41:20 4898.019001 1446887.027690 BFGS: 63 00:41:51 5597.259576 1644901.721885 BFGS: 64 00:42:27 6925.627638 1989692.798912 BFGS: 65 00:42:57 8566.582528 2363879.210257 BFGS: 66 00:43:28 43160.954549 9400862.342230 BFGS: 67 00:44:01 65530.780355 13371266.054318 BFGS: 68 00:44:31 70809.017695 14170057.181242 BFGS: 69 00:45:01 74305.104419 14671391.303909 BFGS: 70 00:45:32 77895.713727 15174888.780204 BFGS: 71 00:46:00 84937.973588 16327020.535664 BFGS: 72 00:46:28 93589.294592 17715959.623484 BFGS: 73 00:46:57 98741.825619 18448360.131792 BFGS: 74 00:47:27 103956.032204 19211290.908306 BFGS: 75 00:47:55 109962.907146 20089092.787811 BFGS: 76 00:48:21 116478.636917 21014248.929514 BFGS: 77 00:48:51 122584.715382 21863637.322835 BFGS: 78 00:49:21 131411.648817 23163268.689381 BFGS: 79 00:49:56 147722.561782 25638794.414236 BFGS: 80 00:50:25 171777.956241 29260210.476239 BFGS: 81 00:50:47 187876.735862 31702391.779296 BFGS: 82 00:51:15 201247.883413 33826950.670657 BFGS: 83 00:51:41 286703.426486 46070629.177546 BFGS: 84 00:52:12 312762.765439 49638191.655588 BFGS: 85 00:52:42 326112.919223 51430943.022323 BFGS: 86 00:53:11 352234.255658 54901349.185952 BFGS: 87 00:53:40 708408.218522 100161036.922477 BFGS: 88 00:54:09 751129.554052 105097190.169265 BFGS: 89 00:54:38 810392.786731 112346338.664454 BFGS: 90 00:55:05 870550.700988 119719380.690849 BFGS: 91 00:55:35 923711.401354 126336391.973278 BFGS: 92 00:56:10 970276.561723 132643984.556068 BFGS: 93 00:56:41 1087895.235951 146875900.379119 BFGS: 94 00:57:17 1205931.647629 159898861.424335 BFGS: 95 00:57:47 1347179.835841 176996276.366683 BFGS: 96 00:58:20 1476001.753854 192886825.116669 BFGS: 97 00:58:48 1629077.320430 211134044.023874 BFGS: 98 00:59:18 1808870.258501 232317340.790472 BFGS: 99 00:59:46 1988262.972106 254319570.297329 BFGS: 100 01:00:17 2313120.851817 291019315.991696 BFGS: 101 01:00:41 3875798.598725 452662044.539281 BFGS: 102 01:01:04 5813062.131776 638595439.105881 BFGS: 103 01:01:27 8486025.103458 877914438.527413 BFGS: 104 01:01:52 9320728.219625 947338476.532402 BFGS: 105 01:02:19 10017822.326634 1004697555.533293 BFGS: 106 01:02:49 11425747.784052 1119354239.194165 BFGS: 107 01:03:19 13824725.985836 1321781021.723914 BFGS: 108 01:03:49 15619471.197623 1463410587.550122 BFGS: 109 01:04:19 20303005.440609 1836119598.974118 BFGS: 110 01:04:49 25025876.559276 2197579185.787064 BFGS: 111 01:05:18 29697024.118095 2556427554.600640 BFGS: 112 01:05:48 35031952.996314 2990682692.827449 BFGS: 113 01:06:18 41595434.672725 3478518683.333422 BFGS: 114 01:06:51 48466408.192361 3965293401.242016 BFGS: 115 01:07:26 52340650.590126 4227913744.443097 BFGS: 116 01:07:55 57189342.116956 4546165322.904737 BFGS: 117 01:08:24 73045107.114607 5644008044.037719 BFGS: 118 01:08:51 117304263.423568 8604762422.608168 BFGS: 119 01:09:18 157269734.820860 11199714682.420006 BFGS: 120 01:09:43 174631805.164110 12296631157.779755 BFGS: 121 01:10:10 189298513.118548 13224885650.459322 BFGS: 122 01:10:38 230103673.594495 15752212540.964008 BFGS: 123 01:11:05 295252755.428931 19736013061.041592 BFGS: 124 01:11:35 393082967.876980 25489683557.323051 BFGS: 125 01:12:03 503670356.346832 31882980214.597240 BFGS: 126 01:12:32 571057065.355438 35620439921.495255 BFGS: 127 01:12:58 635079392.978160 39107353395.765427 BFGS: 128 01:13:27 698820647.455881 42617641983.662895 BFGS: 129 01:13:57 740907982.989790 44950733288.182617 BFGS: 130 01:14:27 811243429.914791 48756320897.171852 BFGS: 131 01:14:57 911281994.198337 54252629622.531898 BFGS: 132 01:15:27 1026838619.691958 60574722506.787048 BFGS: 133 01:15:56 1151799081.916952 67357709693.749046 BFGS: 134 01:16:23 1290191426.443238 74779116128.474792 BFGS: 135 01:16:51 1438773400.527934 82661127934.397324 BFGS: 136 01:17:23 1595682857.953868 90917562289.407562 BFGS: 137 01:17:57 1764656900.268057 99737121429.057739 BFGS: 138 01:18:32 1948753643.751804 109263725258.823120 BFGS: 139 01:19:08 2154383360.381652 119801150919.820297 BFGS: 140 01:19:37 2311392213.362690 127748999956.153381 BFGS: 141 01:20:08 2429298270.619532 133562830836.844742 BFGS: 142 01:20:39 2558636446.895777 139757821491.148407 BFGS: 143 01:21:23 2765041639.820413 149777544355.171021 BFGS: 144 01:22:07 3098080319.392194 166093319402.851532 BFGS: 145 01:22:47 3456806832.265916 185016988986.891022 BFGS: 146 01:23:32 3778635859.224986 200500525322.152161 BFGS: 147 01:24:10 4209230130.138108 221213198853.213409 BFGS: 148 01:24:50 4739769406.138179 246673683247.157379 BFGS: 149 01:25:34 5368318601.143755 276679830538.791199 BFGS: 150 01:26:18 6084230045.782954 310671408164.121033 BFGS: 151 01:26:50 6938654722.424206 351108968831.421082 BFGS: 152 01:27:32 7806840359.070432 392213751796.341187 BFGS: 153 01:28:05 8566505970.077641 428289464766.790771 BFGS: 154 01:28:50 9299347333.528120 462605656499.593567 BFGS: 155 01:29:31 9943686528.098911 492887715922.372986 BFGS: 156 01:29:56 10918057000.441784 537710839662.550232 BFGS: 157 01:30:15 11961306296.066946 585241046619.520752 BFGS: 158 01:30:34 13216615805.359634 641945151867.418091 BFGS: 159 01:30:52 14626160963.662178 705170757612.997070 BFGS: 160 01:31:08 16275959249.493668 778531762079.628662 BFGS: 161 01:31:27 18133371272.020924 860332178442.330444 BFGS: 162 01:31:43 19917303240.067955 938324247985.224731 BFGS: 163 01:32:00 21951877957.529686 1025803889707.070312 BFGS: 164 01:32:19 23981103382.193127 1112677173294.391113 BFGS: 165 01:32:44 25841032958.235825 1191142659410.943359 BFGS: 166 01:33:10 27863349707.397156 1276039551739.434570 BFGS: 167 01:33:38 29683090411.957390 1351466282742.665527 BFGS: 168 01:34:01 31664255561.731201 1427652544828.325439 BFGS: 169 01:34:28 34686003970.586128 1555821219151.594482 BFGS: 170 01:34:58 36675374131.857964 1629375440627.969482 BFGS: 171 01:35:24 38982325581.772980 1721357014776.407715 BFGS: 172 01:35:51 41373134115.649002 1815384469998.893555 BFGS: 173 01:36:21 43538507289.421257 1900298984374.035645 BFGS: 174 01:36:42 46074660403.286331 1998240438535.141846 BFGS: 175 01:37:03 48438120266.948212 2088931088043.270752 BFGS: 176 01:37:28 51184744749.252594 2192853670793.777588 BFGS: 177 01:37:55 53895006599.999809 2294416924627.347168 BFGS: 178 01:38:20 56731197496.783852 2399619612602.035645 BFGS: 179 01:38:48 59584194068.886627 2504460997584.227539 BFGS: 180 01:39:13 62448369088.997665 2608723563273.591797 BFGS: 181 01:39:40 65332186895.034660 2712615527204.701660 BFGS: 182 01:40:09 68272823364.953270 2817256633707.770996 BFGS: 183 01:40:33 71330023935.711914 2924386093369.630371 BFGS: 184 01:41:00 74595910235.911026 3036434817548.218262 BFGS: 185 01:41:22 77048243502.692749 3122585732382.344238 BFGS: 186 01:41:43 79795383475.573608 3216748078788.054199 BFGS: 187 01:42:01 82417926392.326294 3306125666503.608887 BFGS: 188 01:42:23 85412823271.700470 3406949696612.136719 BFGS: 189 01:42:44 87970255824.123413 3492292690696.864258 BFGS: 190 01:43:05 90496417726.138031 3576013101416.691406 BFGS: 191 01:43:24 93049318096.267670 3660086396173.397461 BFGS: 192 01:43:41 95671980877.038147 3745779223437.516602 BFGS: 193 01:44:03 98391021576.358063 3833701112011.967773 BFGS: 194 01:44:20 101187626124.679642 3922995747787.147461 BFGS: 195 01:44:36 104020477561.411591 4012259956108.285645 BFGS: 196 01:44:59 106845909979.722931 4100267189611.318359 BFGS: 197 01:45:25 109680810953.637802 4187506588779.463867 BFGS: 198 01:45:46 112537706210.941162 4273950313561.859863 BFGS: 199 01:46:08 115405855642.346222 4359200636066.000488 BFGS: 200 01:46:28 118291537730.208725 4442830585005.125977 BFGS: 201 01:46:46 121237348927.384644 4534038693087.151367 BFGS: 202 01:47:04 124270260200.823425 4622391249368.217773 BFGS: 203 01:47:28 127026166232.151169 4708881861769.698242 BFGS: 204 01:47:49 130286708374.579407 4800523501237.710938 BFGS: 205 01:48:13 133707229727.270264 4897363066577.522461 BFGS: 206 01:48:31 137322906762.643005 5000635648799.560547 BFGS: 207 01:48:50 141251837775.231201 5113686446177.348633 BFGS: 208 01:49:17 145631538484.620605 5237550829783.654297 BFGS: 209 01:49:46 149375860972.555267 5341265204638.314453 BFGS: 210 01:50:16 152454792326.214600 5433347384054.141602 BFGS: 211 01:50:46 156782657285.372314 5555560576382.524414 BFGS: 212 01:51:15 161458151738.826660 5692067953271.935547 BFGS: 213 01:51:42 165669007203.070251 5814902861525.046875 BFGS: 214 01:52:12 172368589474.196289 6006559851145.281250 BFGS: 215 01:52:38 180907854381.874817 6265805447721.229492 BFGS: 216 01:53:08 191101833071.737061 6561683726462.134766 BFGS: 217 01:53:38 199963816599.821350 6819420913655.199219 BFGS: 218 01:54:05 208511840242.490509 7060519161598.268555 BFGS: 219 01:54:35 215820669650.412201 7275857967908.587891 BFGS: 220 01:55:04 225084178205.254028 7519147995648.181641 BFGS: 221 01:55:27 232944072116.410461 7725748873423.261719 BFGS: 222 01:55:44 242076799103.574493 7966489627067.583008 BFGS: 223 01:56:04 250309044884.294220 8184647078561.220703 BFGS: 224 01:56:33 257531371890.877197 8377844687690.070312 BFGS: 225 01:57:08 264860050342.783447 8571870699830.256836 BFGS: 226 01:57:37 273125943307.521912 8786663321685.519531 BFGS: 227 01:58:06 274991244628.969421 8837170311844.025391 BFGS: 228 01:58:29 282011460132.611450 9027102077804.080078 BFGS: 229 01:58:58 283382592357.884521 9062912590578.738281 BFGS: 230 01:59:26 289606707007.752808 9232161408890.343750 BFGS: 231 01:59:53 293425412614.825562 9334009754681.726562 BFGS: 232 02:00:21 299834264532.853882 9506913275199.732422 BFGS: 233 02:00:50 306982361997.587219 9702295298056.597656 BFGS: 234 02:01:20 309210532349.587036 9763930476270.750000 BFGS: 235 02:01:50 314903618127.413574 9918620969324.847656 BFGS: 236 02:02:21 315855147443.447144 9944903877135.359375 BFGS: 237 02:02:51 319713143352.746765 10051414429710.355469 BFGS: 238 02:03:22 327866475561.079834 10276497390918.500000 BFGS: 239 02:03:52 336323554981.880493 10509077441195.615234 BFGS: 240 02:04:19 344846353742.389893 10743123459283.052734 BFGS: 241 02:04:53 353744040174.856567 10986960633279.693359 BFGS: 242 02:05:16 362747622354.354309 11233671125606.937500 BFGS: 243 02:05:52 372095879282.931519 11489805933228.566406 BFGS: 244 02:06:20 381817982877.841980 11755682845402.402344 BFGS: 245 02:06:48 391624785147.073364 12024822974744.123047 BFGS: 246 02:07:18 402586022274.421631 12322733543896.582031 BFGS: 247 02:07:48 413014517806.646667 12609180912538.203125 BFGS: 248 02:08:08 415887081509.050964 12686090770713.886719 BFGS: 249 02:08:29 426944863615.261230 12990428569489.996094 BFGS: 250 02:08:52 432908251067.882385 13148570849148.128906 BFGS: 251 02:09:19 445928683985.760010 13501253748941.134766 BFGS: 252 02:09:51 463216511580.671997 13955134643919.443359 BFGS: 253 02:10:21 479424754136.438477 14381729620118.308594 BFGS: 254 02:10:52 498000130819.530151 14856697957216.605469 BFGS: 255 02:11:19 503278575414.822754 14992956089443.259766 BFGS: 256 02:11:50 524705715069.364014 15538162846700.750000 BFGS: 257 02:12:23 542416814728.218445 15996849628165.203125 BFGS: 258 02:12:54 546121579418.803528 16094659623284.894531 BFGS: 259 02:13:22 550446781932.583496 16209362017479.109375 BFGS: 260 02:13:53 568739679173.538086 16695020888809.261719 BFGS: 261 02:14:25 574601531996.419678 16840569114876.001953 BFGS: 262 02:14:56 607847775995.694580 17651839016450.460938 BFGS: 263 02:15:24 649792371372.820068 18698750267398.347656 BFGS: 264 02:15:55 657090801646.242432 18875114123212.847656 BFGS: 265 02:16:26 661966245922.722656 18993503987371.625000 BFGS: 266 02:16:58 711634928992.758179 20187623197155.742188 BFGS: 267 02:17:30 753232991849.835693 21176491124761.148438 BFGS: 268 02:18:01 777607825294.186035 21752208312781.468750 BFGS: 269 02:18:30 837677610412.819092 23155360632754.925781 BFGS: 270 02:18:58 863082092591.972412 23742622278894.097656 BFGS: 271 02:19:31 915523125222.518799 24947373572688.652344 BFGS: 272 02:20:03 940314599093.201904 25516715533640.902344 BFGS: 273 02:20:37 962102432184.270264 26016447465785.738281 BFGS: 274 02:21:09 999106378451.753052 26863492190897.660156 BFGS: 275 02:21:45 1012735508521.908936 27173587318797.093750 BFGS: 276 02:22:16 1047621607454.352539 27967145937569.929688 BFGS: 277 02:22:49 1099023367852.293213 29117254964762.527344 BFGS: 278 02:23:21 1099182368554.731689 29120842837897.378906 BFGS: 279 02:23:52 1148341732885.841064 30123799665780.046875 BFGS: 280 02:24:30 1191457076424.032471 31085831477412.968750 BFGS: 281 02:25:03 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14:45:44 37327236278831.757812 10999645550082.843750 BFGS: 1815 14:46:13 37341097276920.546875 10989919454159.996094 BFGS: 1816 14:46:31 37361872962990.804688 10976408997876.355469 BFGS: 1817 14:46:48 37381830781637.539062 10962695524026.845703 BFGS: 1818 14:47:05 37401125175050.476562 10948877167470.662109 BFGS: 1819 14:47:21 37421727827147.039062 10934589408916.671875 BFGS: 1820 14:47:38 37439580524505.398438 10921935704403.035156 BFGS: 1821 14:47:54 37459349753509.039062 10907852275589.480469 BFGS: 1822 14:48:12 37478760990753.570312 10894275567208.705078 BFGS: 1823 14:48:27 37498669555124.117188 10880151541644.054688 BFGS: 1824 14:48:42 37517336974840.460938 10867215572443.412109 BFGS: 1825 14:48:58 37537011939554.960938 10853517375488.277344 BFGS: 1826 14:49:12 37556202550157.085938 10840161464247.439453 BFGS: 1827 14:49:28 37575815384207.578125 10826443540245.039062 BFGS: 1828 14:49:44 37594844756556.742188 10812865399658.457031 BFGS: 1829 14:49:59 37614629131551.921875 10798763968095.904297 BFGS: 1830 14:50:15 37634279529046.921875 10785203531394.558594 BFGS: 1831 14:50:30 37653354321543.773438 10771664479383.103516 BFGS: 1832 14:50:46 37672958571877.851562 10757898288616.142578 BFGS: 1833 14:51:02 37689990004768.429688 10745737048993.656250 BFGS: 1834 14:51:18 37707225703721.851562 10733476774266.636719 BFGS: 1835 14:51:34 37726972438512.023438 10719365500559.017578 BFGS: 1836 14:51:50 37745539497935.093750 10705949525225.941406 BFGS: 1837 14:52:05 37764782760428.468750 10691836803247.628906 BFGS: 1838 14:52:21 37784301301177.085938 10677000389631.281250 BFGS: 1839 14:52:37 37803449103260.648438 10662615690774.308594 BFGS: 1840 14:52:52 37820154406364.726562 10650114905792.642578 BFGS: 1841 14:53:08 37839177125916.921875 10635740533187.748047 BFGS: 1842 14:53:24 37858051701230.765625 10621611371736.458984 BFGS: 1843 14:53:40 37877744110446.195312 10607362382080.900391 BFGS: 1844 14:53:55 37896272360290.250000 10593606503209.439453 BFGS: 1845 14:54:10 37915145831601.632812 10579424217445.492188 BFGS: 1846 14:54:25 37933474570598.000000 10565567909520.150391 BFGS: 1847 14:54:40 37952190671838.804688 10551640923619.541016 BFGS: 1848 14:54:56 37970787742219.210938 10537613862650.324219 BFGS: 1849 14:55:11 37989128664069.726562 10523920709008.355469 BFGS: 1850 14:55:26 38000771417858.984375 10515561703651.111328 BFGS: 1851 14:55:41 38022320281577.148438 10501798043216.826172 BFGS: 1852 14:55:56 38040851003853.523438 10489071096764.488281 BFGS: 1853 14:56:11 38059828024110.437500 10476280408045.398438 BFGS: 1854 14:56:26 38078988058416.695312 10463200342240.748047 BFGS: 1855 14:56:41 38099154783653.476562 10449168584639.208984 BFGS: 1856 14:56:57 38118909804075.835938 10435062965524.156250 BFGS: 1857 14:57:12 38138019872153.179688 10421519025217.306641 BFGS: 1858 14:57:27 38157631240185.437500 10407130453954.960938 BFGS: 1859 14:57:43 38177006095579.000000 10392934954147.505859 BFGS: 1860 14:57:58 38196406639948.898438 10378869672306.064453 BFGS: 1861 14:58:13 38213864308325.843750 10366034977389.855469 BFGS: 1862 14:58:28 38232718096333.742188 10352366700439.964844 BFGS: 1863 14:58:43 38251392682898.921875 10338392245335.359375 BFGS: 1864 14:58:59 38269209142855.359375 10324690231887.222656 BFGS: 1865 14:59:14 38288300004933.742188 10310060851696.625000 BFGS: 1866 14:59:29 38307405843679.039062 10295567043257.488281 BFGS: 1867 14:59:44 38326200806732.429688 10281190216607.701172 BFGS: 1868 15:00:00 38345190965833.539062 10266602184904.867188 BFGS: 1869 15:00:15 38363317442316.062500 10252727100440.683594 BFGS: 1870 15:00:30 38381745274469.921875 10238668517769.617188 BFGS: 1871 15:00:46 38399959673417.296875 10224723376580.884766 BFGS: 1872 15:01:02 38418129744464.195312 10210705986239.121094 BFGS: 1873 15:01:17 38435981112153.718750 10196887129307.021484 BFGS: 1874 15:01:33 38454785811973.476562 10182629556986.316406 BFGS: 1875 15:01:50 38472567895231.734375 10169026910921.640625 BFGS: 1876 15:02:07 38492575602952.359375 10153591602764.244141 BFGS: 1877 15:02:23 38510155415182.914062 10139919581320.156250 BFGS: 1878 15:02:39 38528314149284.398438 10125687623264.351562 BFGS: 1879 15:02:55 38547419559963.335938 10110732445935.349609 BFGS: 1880 15:03:11 38566618957541.585938 10095727190669.937500 BFGS: 1881 15:03:27 38584780016675.179688 10081674876710.910156 BFGS: 1882 15:03:42 38603518596289.507812 10067043848815.535156 BFGS: 1883 15:03:58 38622804185059.898438 10051866717314.992188 BFGS: 1884 15:04:13 38640696089035.390625 10037744483115.359375 BFGS: 1885 15:04:28 38659487333525.437500 10022986441175.732422 BFGS: 1886 15:04:44 38678356549935.304688 10008255431231.761719 BFGS: 1887 15:04:58 38696941933879.210938 9993852336505.558594 BFGS: 1888 15:05:15 38715159931351.398438 9979657344980.984375 BFGS: 1889 15:05:32 38734274401272.492188 9964766547301.076172 BFGS: 1890 15:05:51 38752367650237.664062 9950694142231.910156 BFGS: 1891 15:06:07 38770690112991.507812 9936486993318.080078 BFGS: 1892 15:06:22 38788389019809.132812 9922519535582.519531 BFGS: 1893 15:06:37 38806309767377.351562 9914720946087.957031 BFGS: 1894 15:06:53 38822025878027.960938 9916890169315.845703 BFGS: 1895 15:07:08 38839390358189.539062 9919252662798.185547 BFGS: 1896 15:07:23 38858767118664.085938 9922181827163.251953 BFGS: 1897 15:07:39 38877224499432.414062 9924847816636.089844 BFGS: 1898 15:07:53 38895324668879.648438 9927589344369.857422 BFGS: 1899 15:08:08 38912362233696.601562 9930132810975.830078 BFGS: 1900 15:08:24 38930594609589.929688 9932810380263.984375 BFGS: 1901 15:08:39 38948518282089.023438 9935466957807.968750 BFGS: 1902 15:08:54 38966194767997.687500 9938111837391.736328 BFGS: 1903 15:09:09 38985050586657.289062 9941025340439.324219 BFGS: 1904 15:09:24 39002194497272.679688 9943518412674.642578 BFGS: 1905 15:09:39 39019891370870.179688 9946064767707.912109 BFGS: 1906 15:09:55 39038982170136.226562 9948730567973.671875 BFGS: 1907 15:10:10 39056277767746.296875 9951242692552.310547 BFGS: 1908 15:10:26 39073517169030.679688 9953726791613.158203 BFGS: 1909 15:10:43 39090415327436.414062 9956291674745.451172 BFGS: 1910 15:11:00 39108009755717.578125 9958764825878.357422 BFGS: 1911 15:11:15 39126614101077.539062 9961409851224.898438 BFGS: 1912 15:11:30 39140739085764.664062 9963408838988.121094 BFGS: 1913 15:11:46 39158170949948.257812 9965869571044.101562 BFGS: 1914 15:12:03 39175767638782.546875 9968260316870.419922 BFGS: 1915 15:12:19 39193669004869.093750 9970644131467.708984 BFGS: 1916 15:12:36 39211437887507.867188 9972993763915.953125 BFGS: 1917 15:12:52 39230035375015.929688 9975464858951.365234 BFGS: 1918 15:13:08 39247541812042.773438 9977821223928.525391 BFGS: 1919 15:13:25 39265886081724.546875 9980267498759.230469 BFGS: 1920 15:13:41 39283546515124.406250 9982601519346.976562 BFGS: 1921 15:13:56 39299522879904.617188 9984646795600.226562 BFGS: 1922 15:14:12 39317426789298.156250 9987336875768.562500 BFGS: 1923 15:14:28 39336256931979.632812 9989975451238.234375 BFGS: 1924 15:14:44 39353582674267.804688 9992285016896.187500 BFGS: 1925 15:15:00 39371115085432.335938 9994639305160.330078 BFGS: 1926 15:15:15 39389804319006.726562 9997098632641.779297 BFGS: 1927 15:15:30 39407653378301.695312 9999445240592.125000 BFGS: 1928 15:15:48 39426317104103.976562 10001822887305.414062 BFGS: 1929 15:16:05 39442520564232.070312 10003860226327.675781 BFGS: 1930 15:16:21 39460987776949.835938 10006049536702.041016 BFGS: 1931 15:16:38 39478068244005.132812 10008160779896.224609 BFGS: 1932 15:16:53 39494421282840.171875 10010093476620.449219 BFGS: 1933 15:17:08 39512540263071.281250 10012275856197.394531 BFGS: 1934 15:17:25 39528988918108.289062 10014298868557.019531 BFGS: 1935 15:17:40 39546645815953.734375 10016349369188.931641 BFGS: 1936 15:17:56 39564391281363.742188 10018293996419.097656 BFGS: 1937 15:18:11 39581308601317.523438 10020340672827.158203 BFGS: 1938 15:18:29 39597219040048.953125 10022303258138.714844 BFGS: 1939 15:18:49 39613452654858.109375 10024125674648.673828 BFGS: 1940 15:19:05 39628024882621.414062 10025645696435.082031 BFGS: 1941 15:19:21 39645838718123.343750 10027614064338.664062 BFGS: 1942 15:19:39 39661940686990.867188 10029220867898.972656 BFGS: 1943 15:19:56 39678789113696.289062 10031074362087.742188 BFGS: 1944 15:20:12 39694702677759.226562 10032743797214.603516 BFGS: 1945 15:20:28 39710938478517.164062 10034505972944.927734 BFGS: 1946 15:20:45 39727344901676.367188 10035841959017.056641 BFGS: 1947 15:21:02 39845641794518.367188 10044619626536.369141 BFGS: 1948 15:21:18 39875007075605.187500 10046578367091.677734 BFGS: 1949 15:21:34 39886901736213.265625 10047914733258.611328 BFGS: 1950 15:21:49 39904373153034.679688 10051132805710.992188 BFGS: 1951 15:22:04 39912582424000.476562 10053071566640.812500 BFGS: 1952 15:22:19 39919133635856.460938 10054675458801.658203 BFGS: 1953 15:22:34 39926180254077.742188 10056390998884.019531 BFGS: 1954 15:22:50 39934024527844.929688 10058238570979.541016 BFGS: 1955 15:23:06 39940285051270.710938 10059691792741.486328 BFGS: 1956 15:23:22 39946727704768.000000 10061244945867.929688 BFGS: 1957 15:23:37 39953164918437.085938 10062820709237.835938 BFGS: 1958 15:23:54 39957693939332.773438 10063962684613.064453 BFGS: 1959 15:24:09 39963337143946.148438 10065394356909.330078 BFGS: 1960 15:24:24 39968588967297.046875 10066738024794.144531 BFGS: 1961 15:24:40 39972875643223.851562 10067840495705.246094 BFGS: 1962 15:24:56 39978115848964.437500 10069204787394.474609 BFGS: 1963 15:25:11 39982127227159.054688 10070258044152.111328 BFGS: 1964 15:25:27 39984775848918.617188 10070968322836.160156 BFGS: 1965 15:25:42 39989793566388.085938 10072342603611.746094 BFGS: 1966 15:25:58 39994583354501.976562 10073684946274.841797 BFGS: 1967 15:26:13 39998934743936.179688 10074930794431.562500 BFGS: 1968 15:26:29 40002206304141.937500 10075880717634.457031 BFGS: 1969 15:26:44 40006114808408.476562 10077030093186.935547 BFGS: 1970 15:27:00 40009555246526.539062 10078062791877.527344 BFGS: 1971 15:27:15 40012482925836.500000 10078956778618.281250 BFGS: 1972 15:27:31 40015513420088.898438 10079771158808.947266 BFGS: 1973 15:27:46 40060771710842.031250 10087542486172.150391 BFGS: 1974 15:28:02 40070390689440.164062 10088267280718.716797 BFGS: 1975 15:28:17 40071758923143.812500 10088396474984.560547 BFGS: 1976 15:28:33 40076480467043.265625 10089187652627.343750 BFGS: 1977 15:28:49 40080750066492.218750 10090109613644.519531 BFGS: 1978 15:29:05 40085241234820.265625 10091159371026.863281 BFGS: 1979 15:29:20 40089514903344.539062 10092193275276.019531 BFGS: 1980 15:29:35 40091808710396.835938 10092765632550.593750 BFGS: 1981 15:29:51 40095379888593.773438 10093550618733.554688 BFGS: 1982 15:30:08 40098250899754.234375 10094044254092.750000 BFGS: 1983 15:30:23 40102346171613.671875 10094616063305.541016 BFGS: 1984 15:30:38 40104734922564.476562 10094984607790.443359 BFGS: 1985 15:30:54 40107963220356.976562 10095519406803.718750 BFGS: 1986 15:31:09 40110466800744.960938 10095966127818.712891 BFGS: 1987 15:31:25 40113462778159.968750 10096537987677.603516 BFGS: 1988 15:31:40 40116697454905.570312 10097194866396.748047 BFGS: 1989 15:31:56 40119587610869.726562 10097815849512.558594 BFGS: 1990 15:32:11 40122535910271.445312 10098482986194.154297 BFGS: 1991 15:32:26 40125290305703.539062 10099137115388.285156 BFGS: 1992 15:32:42 40128518120406.195312 10099939101387.789062 BFGS: 1993 15:32:58 40131423516658.523438 10100690568763.859375 BFGS: 1994 15:33:13 40133714743472.148438 10101305838806.472656 BFGS: 1995 15:33:28 40136830302290.781250 10102171784264.154297 BFGS: 1996 15:33:43 40140475273483.031250 10103219292172.373047 BFGS: 1997 15:33:58 40142728360178.242188 10103886660739.332031 BFGS: 1998 15:34:13 40146346747708.335938 10104987749370.560547 BFGS: 1999 15:34:28 40150044734977.398438 10106140789465.957031 BFGS: 2000 15:34:44 40150832269624.882812 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15:38:56 40207711237476.187500 10126756070487.238281 BFGS: 2017 15:39:13 40211490851630.726562 10128103747430.500000 BFGS: 2018 15:39:30 40215478109906.781250 10129534415117.587891 BFGS: 2019 15:39:46 40218872778964.570312 10130753609329.308594 BFGS: 2020 15:40:01 40223267799001.304688 10132351748885.869141 BFGS: 2021 15:40:17 40224351508348.812500 10132741158738.990234 BFGS: 2022 15:40:35 40229106207870.820312 10134321064529.740234 BFGS: 2023 15:40:52 40233062303731.429688 10135632390861.466797 BFGS: 2024 15:41:07 40238154089032.492188 10137341093733.046875 BFGS: 2025 15:41:24 40241895497275.039062 10138766136874.351562 BFGS: 2026 15:41:39 40245762061565.382812 10140266345261.759766 BFGS: 2027 15:41:54 40249211422986.460938 10141551337419.240234 BFGS: 2028 15:42:11 40252946346789.914062 10142858804807.703125 BFGS: 2029 15:42:27 40257149703390.695312 10144233667823.669922 BFGS: 2030 15:42:43 40268977032075.070312 10147921157320.476562 BFGS: 2031 15:42:58 40282044174321.148438 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19:10:48 42038357420194.085938 10601276626720.160156 BFGS: 9891 19:11:19 42038358364468.453125 10601276997629.804688 BFGS: 9892 19:11:51 42038359308742.273438 10601277368539.355469 BFGS: 9893 19:12:22 42038360253014.507812 10601277739448.646484 BFGS: 9894 19:12:52 42038361197286.148438 10601278110357.099609 BFGS: 9895 19:13:23 42038362141557.882812 10601278481266.564453 BFGS: 9896 19:13:53 42038363085828.359375 10601278852174.716797 BFGS: 9897 19:14:22 42038364030096.632812 10601279223082.550781 BFGS: 9898 19:14:54 42038364974365.304688 10601279593990.279297 BFGS: 9899 19:15:25 42038365918632.617188 10601279964897.574219 BFGS: 9900 19:15:55 42038366862899.609375 10601280335805.015625 BFGS: 9901 19:16:26 42038367807165.554688 10601280706711.935547 BFGS: 9902 19:16:58 42038368751429.937500 10601281077618.455078 BFGS: 9903 19:17:29 42038369695694.773438 10601281448525.052734 BFGS: 9904 19:18:01 42038370639957.664062 10601281819430.837891 BFGS: 9905 19:18:33 42038371584219.648438 10601282190336.746094 BFGS: 9906 19:19:03 42038372528481.710938 10601282561242.185547 BFGS: 9907 19:19:35 42038373472742.804688 10601282932147.726562 BFGS: 9908 19:20:06 42038374417002.492188 10601283303052.644531 BFGS: 9909 19:20:38 42038375361261.242188 10601283673957.171875 BFGS: 9910 19:21:09 42038376305519.304688 10601284044861.595703 BFGS: 9911 19:21:40 42038377249776.945312 10601284415765.824219 BFGS: 9912 19:22:11 42038378194032.757812 10601284786669.511719 BFGS: 9913 19:22:41 42038379138288.476562 10601285157573.130859 BFGS: 9914 19:23:12 42038380082543.382812 10601285528476.474609 BFGS: 9915 19:23:42 42038381026797.390625 10601285899379.443359 BFGS: 9916 19:24:14 42038381971050.304688 10601286270282.236328 BFGS: 9917 19:24:44 42038382915302.476562 10601286641184.763672 BFGS: 9918 19:25:13 42038383859553.054688 10601287012086.632812 BFGS: 9919 19:25:42 42038384803802.992188 10601287382988.445312 BFGS: 9920 19:26:13 42038385748053.710938 10601287753890.333984 BFGS: 9921 19:26:46 42038386692301.789062 10601288124791.578125 BFGS: 9922 19:27:18 42038387636550.039062 10601288495692.617188 BFGS: 9923 19:27:50 42038388580796.726562 10601288866593.365234 BFGS: 9924 19:28:21 42038389525043.632812 10601289237494.253906 BFGS: 9925 19:28:53 42038390469288.523438 10601289608394.044922 BFGS: 9926 19:29:25 42038391413532.882812 10601289979294.562500 BFGS: 9927 19:29:58 42038392357776.367188 10601290350193.738281 BFGS: 9928 19:30:32 42038393302019.125000 10601290721093.187500 BFGS: 9929 19:31:04 42038394246261.164062 10601291091992.470703 BFGS: 9930 19:31:36 42038395190501.710938 10601291462891.164062 BFGS: 9931 19:32:03 42038396134742.039062 10601291833789.886719 BFGS: 9932 19:32:29 42038397078981.101562 10601292204688.232422 BFGS: 9933 19:32:55 42038398023218.882812 10601292575585.701172 BFGS: 9934 19:33:25 42038398967456.773438 10601292946483.568359 BFGS: 9935 19:33:54 42038399911693.390625 10601293317381.302734 BFGS: 9936 19:34:21 42038400855929.390625 10601293688278.148438 BFGS: 9937 19:34:49 42038401800164.171875 10601294059175.376953 BFGS: 9938 19:35:16 42038402744397.539062 10601294430071.488281 BFGS: 9939 19:35:42 42038403688631.367188 10601294800967.908203 BFGS: 9940 19:36:09 42038404632863.781250 10601295171864.083984 BFGS: 9941 19:36:34 42038405577095.984375 10601295542759.980469 BFGS: 9942 19:37:01 42038406521325.820312 10601295913655.056641 BFGS: 9943 19:37:29 42038407465556.601562 10601296284550.529297 BFGS: 9944 19:37:56 42038408409785.195312 10601296655445.300781 BFGS: 9945 19:38:23 42038409354013.148438 10601297026339.779297 BFGS: 9946 19:38:53 42038410298240.695312 10601297397234.466797 BFGS: 9947 19:39:24 42038411242466.929688 10601297768128.371094 BFGS: 9948 19:39:54 42038412186692.281250 10601298139021.923828 BFGS: 9949 19:40:20 42038413130917.390625 10601298509915.625000 BFGS: 9950 19:40:46 42038414075141.117188 10601298880808.695312 BFGS: 9951 19:41:12 42038415019363.523438 10601299251701.292969 BFGS: 9952 19:41:37 42038415963585.085938 10601299622594.199219 BFGS: 9953 19:42:05 42038416907807.117188 10601299993486.875000 BFGS: 9954 19:42:33 42038417852027.414062 10601300364378.636719 BFGS: 9955 19:43:05 42038418796247.164062 10601300735270.718750 BFGS: 9956 19:43:35 42038419740465.414062 10601301106162.050781 BFGS: 9957 19:44:01 42038420684683.593750 10601301477053.371094 BFGS: 9958 19:44:27 42038421628900.054688 10601301847944.380859 BFGS: 9959 19:44:56 42038422573116.632812 10601302218835.154297 BFGS: 9960 19:45:26 42038423517331.976562 10601302589725.867188 BFGS: 9961 19:45:56 42038424461546.085938 10601302960615.533203 BFGS: 9962 19:46:26 42038425405759.562500 10601303331505.494141 BFGS: 9963 19:46:57 42038426349972.187500 10601303702395.138672 BFGS: 9964 19:47:25 42038427294183.695312 10601304073284.466797 BFGS: 9965 19:47:51 42038428238394.671875 10601304444173.449219 BFGS: 9966 19:48:17 42038429182605.390625 10601304815062.136719 BFGS: 9967 19:48:44 42038430126813.789062 10601305185950.593750 BFGS: 9968 19:49:14 42038431071022.101562 10601305556838.886719 BFGS: 9969 19:49:45 42038432015230.312500 10601305927726.746094 BFGS: 9970 19:50:15 42038432959436.835938 10601306298614.371094 BFGS: 9971 19:50:43 42038433903642.742188 10601306669501.845703 BFGS: 9972 19:51:11 42038434847847.164062 10601307040388.728516 BFGS: 9973 19:51:36 42038435792051.742188 10601307411275.476562 BFGS: 9974 19:52:02 42038436736254.820312 10601307782162.035156 BFGS: 9975 19:52:28 42038437680457.484375 10601308153048.195312 BFGS: 9976 19:52:55 42038438624659.734375 10601308523934.351562 BFGS: 9977 19:53:21 42038439568859.601562 10601308894819.796875 BFGS: 9978 19:53:47 42038440513059.335938 10601309265705.115234 BFGS: 9979 19:54:13 42038441457258.304688 10601309636590.250000 BFGS: 9980 19:54:39 42038442401456.546875 10601310007475.064453 BFGS: 9981 19:55:05 42038443345653.476562 10601310378359.767578 BFGS: 9982 19:55:31 42038444289850.601562 10601310749244.109375 BFGS: 9983 19:55:57 42038445234045.429688 10601311120127.994141 BFGS: 9984 19:56:22 42038446178240.039062 10601311491011.478516 BFGS: 9985 19:56:49 42038447122434.015625 10601311861895.144531 BFGS: 9986 19:57:14 42038448066626.828125 10601312232778.132812 BFGS: 9987 19:57:41 42038449010819.242188 10601312603661.224609 BFGS: 9988 19:58:07 42038449955010.070312 10601312974543.673828 BFGS: 9989 19:58:34 42038450899200.460938 10601313345426.068359 BFGS: 9990 19:59:01 42038451843389.601562 10601313716307.982422 BFGS: 9991 19:59:28 42038452787578.273438 10601314087189.785156 BFGS: 9992 19:59:56 42038453731766.203125 10601314458071.138672 BFGS: 9993 20:00:23 42038454675953.062500 10601314828952.572266 BFGS: 9994 20:00:49 42038455620139.414062 10601315199833.480469 BFGS: 9995 20:01:15 42038456564323.554688 10601315570713.808594 BFGS: 9996 20:01:41 42038457508508.804688 10601315941594.441406 BFGS: 9997 20:02:07 42038458452692.289062 10601316312474.392578 BFGS: 9998 20:02:34 42038459396875.312500 10601316683354.558594 BFGS: 9999 20:03:01 42038460341057.039062 10601317054233.859375 BFGS: 10000 20:03:29 42038461285237.789062 10601317425113.244141 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 6176631474807.678 eV/Angstrom Maximum stress component: 607874468995.707 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'] basis = [[8.84681242e-01 0.00000000e+00 8.56872984e-01] [1.15318758e-01 2.76938441e-18 1.43127016e-01] [3.84681242e-01 5.00000000e-01 8.56872984e-01] [6.15318758e-01 5.00000000e-01 1.43127016e-01] [5.51147507e-01 8.80985495e-19 5.43562240e-01] [4.48852493e-01 0.00000000e+00 4.56437760e-01] [5.11475066e-02 5.00000000e-01 5.43562240e-01] [9.48852493e-01 5.00000000e-01 4.56437760e-01] [7.36483221e-01 0.00000000e+00 9.46129915e-01] [2.63516779e-01 1.76654352e-19 5.38700848e-02] [2.36483221e-01 5.00000000e-01 9.46129915e-01] [7.63516779e-01 5.00000000e-01 5.38700848e-02] [2.35327915e-01 1.98170281e-19 2.57953770e-01] [7.64672085e-01 2.01873696e-19 7.42046230e-01] [7.35327915e-01 5.00000000e-01 2.57953770e-01] [2.64672085e-01 5.00000000e-01 7.42046230e-01]] cellpar = Cell([[9.695669511385747, 2.3813850731883034e-16, 1.0507133543107687], [6.205258704622723e-18, 3.4091904165819784, 6.885044628688564e-17], [0.3687388163758167, 1.5791974936090013e-16, 7.486227178343582]]) forces = [[ 3.64613253e+12 3.24923005e-05 -2.45914281e+12] [-3.64613253e+12 -3.24923005e-05 2.45914281e+12] [ 3.64613253e+12 3.24923005e-05 -2.45914281e+12] [-3.64613253e+12 -3.24923005e-05 2.45914281e+12] [-2.88544140e+11 4.96982342e-05 2.80918214e+12] [ 2.88544140e+11 -4.96982342e-05 -2.80918214e+12] [-2.88544140e+11 4.96982342e-05 2.80918214e+12] [ 2.88544140e+11 -4.96982342e-05 -2.80918214e+12] [-2.42594310e+12 -9.27001323e-05 -1.91937848e+12] [ 2.42594310e+12 9.27001323e-05 1.91937848e+12] [-2.42594310e+12 -9.27001323e-05 -1.91937848e+12] [ 2.42594310e+12 9.27001323e-05 1.91937848e+12] [ 3.04208330e+12 1.91607934e-04 6.17663147e+12] [-3.04208330e+12 -1.91607934e-04 -6.17663147e+12] [ 3.04208330e+12 1.91607934e-04 6.17663147e+12] [-3.04208330e+12 -1.91607934e-04 -6.17663147e+12]] stress = [ 2.51044904e+11 6.07874469e+11 4.03052524e+11 -7.81139847e-05 7.65046587e+10 -1.27843427e-05] energy per atom = 2627403830332.615 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0