element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] 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. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 10:56:31 -438.122506 0.625298 BFGS: 1 10:57:15 -437.934580 0.754975 BFGS: 2 10:57:56 -436.118930 1.671654 BFGS: 3 10:58:34 -432.477643 2.975605 BFGS: 4 10:59:20 -426.487897 4.611888 BFGS: 5 11:00:13 -417.417280 7.163113 BFGS: 6 11:01:07 -404.263614 10.782535 BFGS: 7 11:01:54 -386.057474 15.256255 BFGS: 8 11:02:50 -361.879269 20.343658 BFGS: 9 11:03:54 -326.708422 31.830583 BFGS: 10 11:05:16 528080111.669384 6238521274.907447 BFGS: 11 11:06:28 296268813571.084839 1958089116318.158203 BFGS: 12 11:07:52 296268861047.743408 1954895212239.587402 BFGS: 13 11:08:54 296297841728.850342 1951923824064.890869 BFGS: 14 11:10:02 296333808904.493408 1950467127792.861084 BFGS: 15 11:11:05 296336088804.790771 1948952006399.506348 BFGS: 16 11:12:04 296343168629.665649 1947507173274.374023 BFGS: 17 11:13:02 296362010156.066650 1948039392501.610596 BFGS: 18 11:13:52 307598263038.110962 2014293661229.079346 BFGS: 19 11:15:07 325893777683.840942 2119933761209.583984 BFGS: 20 11:16:02 351463191683.614380 2265468711147.314453 BFGS: 21 11:16:54 365929949505.045410 2346928633159.910156 BFGS: 22 11:17:49 381081576795.183472 2431511322263.787598 BFGS: 23 11:18:45 397214867590.193115 2521409416498.324219 BFGS: 24 11:19:41 412383766710.177979 2605002590258.749512 BFGS: 25 11:20:33 432565995055.007690 2716402140849.730469 BFGS: 26 11:21:25 446111336889.966675 2789996963822.899414 BFGS: 27 11:22:19 490932243759.664429 3034772092112.543945 BFGS: 28 11:23:21 505617756906.903931 3114485676427.571289 BFGS: 29 11:24:16 525482113365.026001 3217821867095.784668 BFGS: 30 11:25:11 546768097144.788574 3334274070866.433594 BFGS: 31 11:26:08 577462911784.646118 3492034156502.523926 BFGS: 32 11:27:07 591694492432.852051 3568148898119.791992 BFGS: 33 11:28:06 625402554562.286011 3742693789322.232910 BFGS: 34 11:29:07 655622472000.148315 3901335116234.952637 BFGS: 35 11:30:03 744116703881.388428 4355280076886.546387 BFGS: 36 11:31:04 821810819494.987793 4750593592818.109375 BFGS: 37 11:32:10 905784764777.652466 5168170522054.938477 BFGS: 38 11:33:04 1058000883441.831787 5914991386418.106445 BFGS: 39 11:34:03 1126349282181.312256 6241213684905.254883 BFGS: 40 11:35:11 1367924612662.092529 7386561354673.212891 BFGS: 41 11:36:06 1412960177812.832764 7588909600883.018555 BFGS: 42 11:37:03 1638010972710.904297 8609616936437.927734 BFGS: 43 11:37:58 1690649726507.825684 8831565029632.572266 BFGS: 44 11:38:56 1726109072400.625977 8971654752676.765625 BFGS: 45 11:39:53 1771506575137.314941 9166363854681.917969 BFGS: 46 11:40:47 3281353302389.838379 15462241096856.796875 BFGS: 47 11:41:36 3357185359831.616699 15742293481172.005859 BFGS: 48 11:42:40 3446369517384.361816 16061929654189.533203 BFGS: 49 11:43:32 3501916905667.316895 16248468339983.605469 BFGS: 50 11:44:23 3534820135292.099121 16352718154970.195312 BFGS: 51 11:45:17 4373136351553.776855 19498420588102.796875 BFGS: 52 11:46:17 4486741991084.387695 19892336953447.000000 BFGS: 53 11:47:14 4716039808340.348633 20701836843425.402344 BFGS: 54 11:48:08 4815249739988.531250 21033722108206.925781 BFGS: 55 11:49:06 5685315495021.054688 24120666052895.722656 BFGS: 56 11:49:54 5745414589426.595703 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412759306225824.937500 11076814393795.011719 BFGS: 1773 04:58:38 412794567443490.937500 11077918285045.783203 BFGS: 1774 04:59:08 412828540973189.625000 11078952887872.097656 BFGS: 1775 04:59:42 412862102721962.250000 11079974869939.121094 BFGS: 1776 05:00:12 412896585502318.125000 11081012785638.560547 BFGS: 1777 05:00:48 412931588771242.562500 11082073761496.740234 BFGS: 1778 05:01:19 412965925585017.062500 11083083419837.910156 BFGS: 1779 05:01:49 413002730695274.687500 11084187023122.285156 BFGS: 1780 05:02:24 413039145910529.812500 11085261574032.880859 BFGS: 1781 05:02:58 413072888431574.062500 11086237748172.962891 BFGS: 1782 05:03:32 413107609999088.687500 11087242752684.236328 BFGS: 1783 05:04:02 413142614586688.250000 11088267189255.738281 BFGS: 1784 05:04:34 413177138796276.312500 11089243511806.992188 BFGS: 1785 05:05:12 413210484875972.937500 11090179058241.599609 BFGS: 1786 05:05:46 413245007089321.437500 11091168355594.841797 BFGS: 1787 05:06:23 413278442377504.875000 11092086811320.929688 BFGS: 1788 05:07:02 413314101290677.500000 11093090949293.166016 BFGS: 1789 05:07:37 413348339477326.125000 11094024559303.902344 BFGS: 1790 05:08:13 413383354460105.125000 11095001134851.726562 BFGS: 1791 05:08:48 413418068854679.750000 11095953567189.392578 BFGS: 1792 05:09:22 413451920943421.312500 11096863156294.148438 BFGS: 1793 05:09:55 413485941073428.875000 11097774888076.832031 BFGS: 1794 05:10:25 413519648673481.000000 11098665626396.427734 BFGS: 1795 05:10:56 413554463823123.187500 11099607345758.892578 BFGS: 1796 05:11:30 413588260170076.375000 11100494654474.441406 BFGS: 1797 05:12:03 413624004218990.250000 11101452170745.130859 BFGS: 1798 05:12:37 413659537514149.312500 11102395409828.291016 BFGS: 1799 05:13:09 413693270532164.875000 11103274265792.199219 BFGS: 1800 05:13:46 413729278222563.562500 11104232318445.513672 BFGS: 1801 05:14:17 413763864060436.937500 11105127328656.242188 BFGS: 1802 05:14:47 413799157365380.375000 11106061182455.363281 BFGS: 1803 05:15:20 413833851705219.875000 11106950265209.583984 BFGS: 1804 05:15:49 413869834482862.562500 11107896073918.103516 BFGS: 1805 05:16:20 413904563016285.812500 11108786895968.513672 BFGS: 1806 05:16:54 413939692575915.750000 11109708251237.806641 BFGS: 1807 05:17:25 413973083200413.687500 11110557094244.248047 BFGS: 1808 05:18:04 414008832402285.687500 11111492457765.660156 BFGS: 1809 05:18:37 414043530625688.937500 11112368225192.605469 BFGS: 1810 05:19:14 414078826945167.812500 11113266269885.328125 BFGS: 1811 05:19:51 414112532148355.875000 11114114574590.423828 BFGS: 1812 05:20:24 414146331287253.500000 11114963626875.308594 BFGS: 1813 05:20:57 414180004327282.000000 11115805637613.527344 BFGS: 1814 05:21:28 414213173885314.375000 11116629689482.468750 BFGS: 1815 05:22:00 414247158787924.625000 11117466738588.246094 BFGS: 1816 05:22:33 414281321498516.500000 11118329115284.914062 BFGS: 1817 05:23:04 414316532109552.687500 11119207427594.623047 BFGS: 1818 05:23:38 414350417311859.687500 11120037979149.681641 BFGS: 1819 05:24:12 414384047465832.187500 11120864011517.978516 BFGS: 1820 05:24:43 414418308631923.875000 11121699811499.603516 BFGS: 1821 05:25:17 414453676494498.250000 11122585103232.640625 BFGS: 1822 05:25:51 414486485444797.062500 11123372326986.609375 BFGS: 1823 05:26:24 414519832033933.437500 11124185770714.269531 BFGS: 1824 05:26:57 414553168654809.187500 11124982266694.279297 BFGS: 1825 05:27:29 414588239164623.125000 11125846812726.082031 BFGS: 1826 05:28:00 414622528657538.625000 11126662432139.199219 BFGS: 1827 05:28:36 414656197893024.125000 11127470317137.572266 BFGS: 1828 05:29:14 414690098715814.187500 11128279195350.630859 BFGS: 1829 05:29:47 414723761590992.750000 11129080248743.691406 BFGS: 1830 05:30:20 414757434580693.312500 11129875978231.779297 BFGS: 1831 05:30:54 414791426796578.250000 11130678372510.601562 BFGS: 1832 05:31:29 414825238773763.750000 11131471912363.943359 BFGS: 1833 05:32:10 414859409341713.000000 11132271598540.771484 BFGS: 1834 05:32:41 414894588371502.625000 11133112418823.671875 BFGS: 1835 05:33:16 414928033532412.000000 11133895450404.582031 BFGS: 1836 05:33:48 414961225883803.250000 11134666453166.726562 BFGS: 1837 05:34:21 414995180481075.937500 11135463546704.410156 BFGS: 1838 05:34:54 415028932567942.000000 11136247540141.171875 BFGS: 1839 05:35:32 415064418423217.250000 11137096116455.783203 BFGS: 1840 05:36:05 415098406419742.875000 11137883858914.076172 BFGS: 1841 05:36:35 415131607107865.562500 11138660445495.861328 BFGS: 1842 05:37:05 415165034256045.687500 11139442140249.519531 BFGS: 1843 05:37:39 415197660215439.062500 11140199002037.892578 BFGS: 1844 05:38:13 415231107285603.812500 11140995444674.062500 BFGS: 1845 05:38:47 415265680165873.750000 11141793000564.265625 BFGS: 1846 05:39:22 415301378385929.500000 11142652835677.273438 BFGS: 1847 05:39:57 415335269829412.687500 11143439574998.101562 BFGS: 1848 05:40:39 415369756032275.125000 11144276702197.583984 BFGS: 1849 05:41:08 415403020368178.562500 11145051003899.878906 BFGS: 1850 05:41:41 415437053474940.375000 11145859684920.058594 BFGS: 1851 05:42:13 415471209657615.000000 11146665685050.011719 BFGS: 1852 05:42:43 415504195917667.500000 11147445115484.300781 BFGS: 1853 05:43:15 415538864955135.875000 11148264128093.298828 BFGS: 1854 05:43:50 415572951496486.250000 11149069093554.232422 BFGS: 1855 05:44:22 415608374151533.187500 11149923731466.857422 BFGS: 1856 05:44:58 415642715725557.812500 11150734180613.460938 BFGS: 1857 05:45:35 415676093606221.812500 11151528414596.837891 BFGS: 1858 05:46:15 415708814828140.500000 11152305150563.087891 BFGS: 1859 05:46:52 415742018782511.062500 11153095364245.068359 BFGS: 1860 05:47:26 415776243772767.375000 11153900049512.941406 BFGS: 1861 05:47:57 415811739211778.812500 11154766033309.541016 BFGS: 1862 05:48:28 415846709692884.687500 11155592299242.142578 BFGS: 1863 05:49:03 415882127796279.750000 11156461260396.455078 BFGS: 1864 05:49:37 415930145203363.937500 11157667442915.230469 BFGS: 1865 05:50:12 415963386481175.937500 11158479016454.341797 BFGS: 1866 05:50:46 415998791257935.500000 11159379104463.546875 BFGS: 1867 05:51:17 416032853339930.250000 11160223078985.328125 BFGS: 1868 05:51:51 416067364817049.937500 11161107474187.736328 BFGS: 1869 05:52:27 416100721240770.125000 11161939131757.535156 BFGS: 1870 05:52:59 416134678630232.687500 11162795213291.951172 BFGS: 1871 05:53:32 416165886458051.062500 11163572966398.755859 BFGS: 1872 05:54:06 416199776058456.000000 11164436160470.111328 BFGS: 1873 05:54:39 416233406202760.312500 11165287804083.457031 BFGS: 1874 05:55:14 416268483919014.312500 11166197049404.863281 BFGS: 1875 05:55:47 416301066541897.000000 11167020286757.857422 BFGS: 1876 05:56:19 416336945829463.375000 11167940226126.302734 BFGS: 1877 05:56:55 416371609723079.937500 11168845375264.310547 BFGS: 1878 05:57:28 416404157413918.062500 11169676812893.976562 BFGS: 1879 05:58:06 416437923638668.625000 11170545694383.960938 BFGS: 1880 05:58:38 416471775404649.937500 11171415153781.607422 BFGS: 1881 05:59:16 416515681230911.250000 11172557661392.546875 BFGS: 1882 05:59:47 416550797950548.312500 11173470188234.656250 BFGS: 1883 06:00:16 416598127978477.500000 11174756438789.013672 BFGS: 1884 06:00:45 416631111878102.250000 11175621539392.021484 BFGS: 1885 06:01:17 416665920269907.062500 11176550283666.990234 BFGS: 1886 06:01:53 416698623416294.500000 11177419865395.185547 BFGS: 1887 06:02:32 416733189091003.187500 11178365040590.962891 BFGS: 1888 06:03:09 416767615248204.750000 11179278833162.576172 BFGS: 1889 06:03:42 416799252651246.187500 11180134034656.228516 BFGS: 1890 06:04:16 416832544627112.562500 11181027154100.945312 BFGS: 1891 06:04:46 416865565833867.625000 11181916891579.312500 BFGS: 1892 06:05:22 416912457589379.937500 11183230988925.500000 BFGS: 1893 06:05:57 416945665794355.000000 11184126153800.162109 BFGS: 1894 06:06:30 416980973646541.437500 11185122479100.027344 BFGS: 1895 06:07:04 417014154581011.625000 11186029304856.378906 BFGS: 1896 06:07:37 417047116584410.687500 11186942896151.115234 BFGS: 1897 06:08:15 417080295862257.625000 11187857328856.556641 BFGS: 1898 06:08:50 417113739235279.937500 11188783412669.150391 BFGS: 1899 06:09:20 417147287114008.375000 11189712393516.757812 BFGS: 1900 06:09:54 417190782669641.250000 11190925848836.490234 BFGS: 1901 06:10:24 417223052592190.875000 11191826311926.492188 BFGS: 1902 06:10:53 417258139723541.187500 11192808662279.400391 BFGS: 1903 06:11:24 417302285477668.062500 11194056125946.267578 BFGS: 1904 06:11:56 417346043629924.875000 11195307024552.457031 BFGS: 1905 06:12:31 417380365817354.312500 11196316848453.167969 BFGS: 1906 06:13:07 417414816354277.062500 11197319921444.689453 BFGS: 1907 06:13:39 417448462120012.250000 11198285734133.681641 BFGS: 1908 06:14:13 417482225239151.562500 11199264305752.972656 BFGS: 1909 06:14:54 417525660389022.375000 11200528809925.927734 BFGS: 1910 06:15:35 417559866522543.500000 11201544528030.322266 BFGS: 1911 06:16:11 417593341092239.875000 11202522318954.626953 BFGS: 1912 06:16:43 417627203829738.125000 11203521399857.675781 BFGS: 1913 06:17:20 417660990743589.812500 11204516759280.521484 BFGS: 1914 06:17:51 417694726697862.500000 11205513057096.693359 BFGS: 1915 06:18:23 417728865404022.187500 11206517259299.740234 BFGS: 1916 06:18:53 417763271576555.500000 11207538280099.501953 BFGS: 1917 06:19:24 417798438444169.875000 11208604291353.011719 BFGS: 1918 06:19:58 417833368386813.312500 11209664140458.574219 BFGS: 1919 06:20:34 417867778969698.187500 11210714279379.923828 BFGS: 1920 06:21:06 417902241695303.500000 11211747454179.511719 BFGS: 1921 06:21:38 417937796092836.937500 11212837118448.517578 BFGS: 1922 06:22:09 417984421382618.500000 11214313444648.525391 BFGS: 1923 06:22:39 418015599371924.312500 11215266795072.396484 BFGS: 1924 06:23:14 418049408011066.312500 11216335261712.367188 BFGS: 1925 06:23:47 418082190067050.000000 11217359915302.037109 BFGS: 1926 06:24:22 418116499767052.500000 11218437695806.791016 BFGS: 1927 06:24:54 418147679247947.812500 11219410893915.630859 BFGS: 1928 06:25:28 418181312120435.875000 11220476972307.835938 BFGS: 1929 06:25:59 418214871710942.875000 11221536394467.119141 BFGS: 1930 06:26:32 418248752698936.812500 11222609936710.283203 BFGS: 1931 06:27:05 418284385100803.125000 11223741789387.876953 BFGS: 1932 06:27:40 418325646905316.125000 11225053746963.832031 BFGS: 1933 06:28:13 418359025826761.500000 11226120410029.375000 BFGS: 1934 06:28:47 418393028009232.000000 11227202892128.720703 BFGS: 1935 06:29:21 418426527922967.937500 11228271034365.103516 BFGS: 1936 06:29:52 418459727251010.062500 11229327282008.554688 BFGS: 1937 06:30:22 418491585448048.437500 11230337476401.693359 BFGS: 1938 06:30:53 418524455436540.000000 11231391443203.550781 BFGS: 1939 06:31:21 418558694032603.437500 11232487313529.601562 BFGS: 1940 06:31:51 418591035293111.000000 11233528999282.330078 BFGS: 1941 06:32:22 418625045527568.875000 11234631452136.837891 BFGS: 1942 06:32:52 418658620128632.187500 11235718491826.226562 BFGS: 1943 06:33:23 418692567439282.312500 11236813194556.687500 BFGS: 1944 06:33:54 418726416102603.875000 11237907209390.892578 BFGS: 1945 06:34:25 418768453101283.250000 11239272664463.257812 BFGS: 1946 06:35:01 418802220438288.125000 11240374159602.095703 BFGS: 1947 06:35:34 418835811892053.687500 11241467975413.656250 BFGS: 1948 06:36:05 418877944905149.812500 11242850899516.695312 BFGS: 1949 06:36:41 418911441554123.562500 11243952836466.433594 BFGS: 1950 06:37:16 418947093996237.187500 11245124748456.988281 BFGS: 1951 06:37:53 418980758649189.062500 11246238994263.582031 BFGS: 1952 06:38:32 419014919675201.562500 11247369314864.677734 BFGS: 1953 06:39:10 419051691268688.000000 11248591174799.185547 BFGS: 1954 06:39:43 419083411053842.187500 11249642669607.541016 BFGS: 1955 06:40:14 419116407869851.000000 11250759816704.900391 BFGS: 1956 06:40:43 419150143693652.937500 11251902370940.742188 BFGS: 1957 06:41:17 419184102222151.500000 11253053229154.138672 BFGS: 1958 06:41:50 419226533568099.062500 11254503893438.978516 BFGS: 1959 06:42:25 419270748610859.812500 11256018636098.775391 BFGS: 1960 06:42:58 419306342994463.062500 11257270974627.689453 BFGS: 1961 06:43:30 419340410861497.562500 11258459221141.943359 BFGS: 1962 06:44:03 419374128069505.187500 11259638065856.880859 BFGS: 1963 06:44:37 419408906188883.125000 11260850199025.679688 BFGS: 1964 06:45:11 419443470518886.937500 11262058176451.347656 BFGS: 1965 06:45:43 419478346571500.562500 11263284075672.582031 BFGS: 1966 06:46:17 419512462370375.562500 11264481690266.173828 BFGS: 1967 06:46:53 419562306292061.062500 11266262940244.703125 BFGS: 1968 06:47:25 419596606901697.375000 11267474143926.287109 BFGS: 1969 06:48:00 419630608571341.187500 11268676923431.464844 BFGS: 1970 06:48:33 419665828657443.750000 11269927028788.658203 BFGS: 1971 06:49:07 419699756945743.125000 11271135452588.812500 BFGS: 1972 06:49:39 419742458386036.062500 11272667478738.673828 BFGS: 1973 06:50:15 419775250332362.875000 11273839771271.230469 BFGS: 1974 06:50:50 419813260761583.812500 11275227506248.189453 BFGS: 1975 06:51:18 419847525396135.812500 11276477217972.531250 BFGS: 1976 06:51:58 419882661874573.125000 11277760185211.179688 BFGS: 1977 06:52:34 419919650385768.062500 11279121527937.501953 BFGS: 1978 06:53:07 419955640728736.875000 11280453018283.515625 BFGS: 1979 06:53:39 419990718327565.500000 11281755636766.171875 BFGS: 1980 06:54:13 420025958850720.437500 11283062949649.830078 BFGS: 1981 06:54:45 420061150735095.687500 11284376456871.541016 BFGS: 1982 06:55:18 420097605865100.625000 11285732405039.507812 BFGS: 1983 06:55:44 420149183622131.125000 11287730168490.162109 BFGS: 1984 06:56:16 420185830500420.500000 11289091196065.515625 BFGS: 1985 06:56:46 420222427162498.187500 11290493969112.634766 BFGS: 1986 06:57:20 420266302762676.312500 11289981846151.878906 BFGS: 1987 06:57:52 420277365417377.062500 11294509675216.929688 BFGS: 1988 06:58:24 420375645335710.187500 11307492637409.511719 BFGS: 1989 06:58:58 420520909841747.812500 11320390073994.250000 BFGS: 1990 06:59:34 420560160832478.375000 11325677248011.611328 BFGS: 1991 07:00:11 420679642510950.437500 11344985872661.541016 BFGS: 1992 07:00:45 420742753003816.500000 11350049103809.869141 BFGS: 1993 07:01:17 420796606564941.312500 11355785707270.791016 BFGS: 1994 07:01:48 422818957929453.312500 11528651943872.550781 BFGS: 1995 07:02:18 422893201152620.062500 11536398379413.025391 BFGS: 1996 07:02:48 424497156286811.625000 11676345412288.552734 BFGS: 1997 07:03:23 424597610493966.187500 11702459610966.083984 BFGS: 1998 07:03:56 424655997988596.437500 11721508342197.539062 BFGS: 1999 07:04:37 424736415713127.937500 11761314465943.601562 BFGS: 2000 07:05:14 424762152922064.812500 11766348655720.910156 BFGS: 2001 07:05:55 425031334322007.125000 11854274562111.804688 BFGS: 2002 07:06:36 425103319292654.187500 11869648867520.427734 BFGS: 2003 07:07:12 426078304585818.937500 12193618512907.902344 BFGS: 2004 07:07:47 426178979523675.625000 12207682134876.792969 BFGS: 2005 07:08:22 426311516455429.250000 12269751791007.404297 BFGS: 2006 07:08:57 426315872630741.125000 12246257194013.291016 BFGS: 2007 07:09:32 426322376186926.937500 12247564087368.064453 BFGS: 2008 07:09:59 426433327094675.250000 12274711997487.929688 BFGS: 2009 07:10:29 426541753927685.000000 12301302447278.066406 BFGS: 2010 07:10:57 426638850171996.000000 12325330495996.029297 BFGS: 2011 07:11:26 426768696219814.687500 12357471745616.515625 BFGS: 2012 07:11:56 426879861360403.000000 12384934862548.939453 BFGS: 2013 07:12:25 426992391524179.500000 12412719054658.937500 BFGS: 2014 07:12:53 427104541862148.687500 12440371372941.451172 BFGS: 2015 07:13:26 427220396526419.312500 12468914484458.789062 BFGS: 2016 07:13:58 427317180383229.437500 12492786691762.654297 BFGS: 2017 07:14:34 427429463251067.500000 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438765056333588.062500 14968939031795.001953 BFGS: 2095 07:58:36 438895021876100.875000 14992976329066.003906 BFGS: 2096 07:59:08 439027606856416.875000 15017415472981.900391 BFGS: 2097 07:59:43 439155557393524.687500 15040916997034.914062 BFGS: 2098 08:00:23 439315448121165.750000 15070182750898.322266 BFGS: 2099 08:01:08 439468860853323.687500 15098157497145.160156 BFGS: 2100 08:01:48 439593619775109.625000 15120812920141.533203 BFGS: 2101 08:02:27 439721404604580.875000 15143948909988.750000 BFGS: 2102 08:03:01 439847613856901.812500 15166726388159.904297 BFGS: 2103 08:03:38 439971322455016.062500 15188976958960.568359 BFGS: 2104 08:04:15 440095009628056.250000 15211155101416.710938 BFGS: 2105 08:04:51 440247992058114.375000 15238386263619.525391 BFGS: 2106 08:05:27 440370978836290.875000 15260312672519.472656 BFGS: 2107 08:06:00 440489778531356.062500 15281417611336.941406 BFGS: 2108 08:06:34 440612946147579.687500 15303240561165.757812 BFGS: 2109 08:07:08 440762875619266.375000 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BFGS: 9991 18:06:04 556575516240006.375000 76823602207992.453125 BFGS: 9992 18:06:25 556575571415712.312500 76823629262667.296875 BFGS: 9993 18:06:45 556575626588354.375000 76823656317281.265625 BFGS: 9994 18:07:03 556575681757944.812500 76823683371836.109375 BFGS: 9995 18:07:26 556575736924475.250000 76823710426328.562500 BFGS: 9996 18:07:44 556575792087941.312500 76823737480759.921875 BFGS: 9997 18:08:05 556575847248351.250000 76823764535128.937500 BFGS: 9998 18:08:26 556575902405706.375000 76823791589437.203125 BFGS: 9999 18:08:44 556575957560007.562500 76823818643688.546875 BFGS: 10000 18:09:01 556576012711247.375000 76823845697876.640625 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 60769700922390.12 eV/Angstrom Maximum stress component: 971333819753.3035 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'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.19542722 0.19542722 0.19542722] [0.80457278 0.80457278 0.19542722] [0.80457278 0.19542722 0.80457278] [0.19542722 0.80457278 0.80457278] [0.69542722 0.69542722 0.69542722] [0.30457278 0.30457278 0.69542722] [0.30457278 0.69542722 0.30457278] [0.69542722 0.30457278 0.30457278] [0.03624986 0.03624986 0.22323209] [0.96375014 0.96375014 0.22323209] [0.96375014 0.03624986 0.77676791] [0.03624986 0.96375014 0.77676791] [0.22323209 0.03624986 0.03624986] [0.22323209 0.96375014 0.96375014] [0.77676791 0.96375014 0.03624986] [0.77676791 0.03624986 0.96375014] [0.03624986 0.22323209 0.03624986] [0.96375014 0.22323209 0.96375014] [0.03624986 0.77676791 0.96375014] [0.96375014 0.77676791 0.03624986] [0.53624986 0.53624986 0.72323209] [0.46375014 0.46375014 0.72323209] [0.46375014 0.53624986 0.27676791] [0.53624986 0.46375014 0.27676791] [0.72323209 0.53624986 0.53624986] [0.72323209 0.46375014 0.46375014] [0.27676791 0.46375014 0.53624986] [0.27676791 0.53624986 0.46375014] [0.53624986 0.72323209 0.53624986] [0.46375014 0.72323209 0.46375014] [0.53624986 0.27676791 0.46375014] [0.46375014 0.27676791 0.53624986] [0.58719893 0.81332586 0.73675081] [0.41280107 0.18667414 0.73675081] [0.41280107 0.81332586 0.26324919] [0.58719893 0.18667414 0.26324919] [0.73675081 0.58719893 0.81332586] [0.73675081 0.41280107 0.18667414] [0.26324919 0.41280107 0.81332586] [0.26324919 0.58719893 0.18667414] [0.81332586 0.73675081 0.58719893] [0.18667414 0.73675081 0.41280107] [0.81332586 0.26324919 0.41280107] [0.18667414 0.26324919 0.58719893] [0.81332586 0.58719893 0.73675081] [0.18667414 0.41280107 0.73675081] [0.81332586 0.41280107 0.26324919] [0.18667414 0.58719893 0.26324919] [0.58719893 0.73675081 0.81332586] [0.41280107 0.73675081 0.18667414] [0.41280107 0.26324919 0.81332586] [0.58719893 0.26324919 0.18667414] [0.73675081 0.81332586 0.58719893] [0.73675081 0.18667414 0.41280107] [0.26324919 0.81332586 0.41280107] [0.26324919 0.18667414 0.58719893] [0.08719893 0.31332586 0.23675081] [0.91280107 0.68667414 0.23675081] [0.91280107 0.31332586 0.76324919] [0.08719893 0.68667414 0.76324919] [0.23675081 0.08719893 0.31332586] [0.23675081 0.91280107 0.68667414] [0.76324919 0.91280107 0.31332586] [0.76324919 0.08719893 0.68667414] [0.31332586 0.23675081 0.08719893] [0.68667414 0.23675081 0.91280107] [0.31332586 0.76324919 0.91280107] [0.68667414 0.76324919 0.08719893] [0.31332586 0.08719893 0.23675081] [0.68667414 0.91280107 0.23675081] [0.31332586 0.91280107 0.76324919] [0.68667414 0.08719893 0.76324919] [0.08719893 0.23675081 0.31332586] [0.91280107 0.23675081 0.68667414] [0.91280107 0.76324919 0.31332586] [0.08719893 0.76324919 0.68667414] [0.23675081 0.31332586 0.08719893] [0.23675081 0.68667414 0.91280107] [0.76324919 0.31332586 0.91280107] [0.76324919 0.68667414 0.08719893]] cellpar = Cell([[12.414613130579182, -3.850853822411106e-28, -3.6090044228984786e-20], [5.868468777041634e-28, 12.414613130579184, -3.039139924298855e-17], [-1.6142790310121095e-20, -3.0413378105265806e-17, 12.414613130579195]]) forces = [[ 9.63500789e-10 9.63500789e-10 9.63500789e-10] [ 9.63500789e-10 9.63500789e-10 9.63500789e-10] [-1.05138411e+13 -1.05138411e+13 -1.05138411e+13] [ 1.05138411e+13 1.05138411e+13 -1.05138411e+13] [ 1.05138411e+13 -1.05138411e+13 1.05138411e+13] [-1.05138411e+13 1.05138411e+13 1.05138411e+13] [-1.05138411e+13 -1.05138411e+13 -1.05138411e+13] [ 1.05138411e+13 1.05138411e+13 -1.05138411e+13] [ 1.05138411e+13 -1.05138411e+13 1.05138411e+13] [-1.05138411e+13 1.05138411e+13 1.05138411e+13] [ 2.68864193e+13 2.68864193e+13 -5.26279652e+12] [-2.68864193e+13 -2.68864193e+13 -5.26279652e+12] [-2.68864193e+13 2.68864193e+13 5.26279652e+12] [ 2.68864193e+13 -2.68864193e+13 5.26279652e+12] [-5.26279652e+12 2.68864193e+13 2.68864193e+13] [-5.26279652e+12 -2.68864193e+13 -2.68864193e+13] [ 5.26279652e+12 -2.68864193e+13 2.68864193e+13] [ 5.26279652e+12 2.68864193e+13 -2.68864193e+13] [ 2.68864193e+13 -5.26279652e+12 2.68864193e+13] [-2.68864193e+13 -5.26279652e+12 -2.68864193e+13] [ 2.68864193e+13 5.26279652e+12 -2.68864193e+13] [-2.68864193e+13 5.26279652e+12 2.68864193e+13] [ 2.68864193e+13 2.68864193e+13 -5.26279652e+12] [-2.68864193e+13 -2.68864193e+13 -5.26279652e+12] [-2.68864193e+13 2.68864193e+13 5.26279652e+12] [ 2.68864193e+13 -2.68864193e+13 5.26279652e+12] [-5.26279652e+12 2.68864193e+13 2.68864193e+13] [-5.26279652e+12 -2.68864193e+13 -2.68864193e+13] [ 5.26279652e+12 -2.68864193e+13 2.68864193e+13] [ 5.26279652e+12 2.68864193e+13 -2.68864193e+13] [ 2.68864193e+13 -5.26279652e+12 2.68864193e+13] [-2.68864193e+13 -5.26279652e+12 -2.68864193e+13] [ 2.68864193e+13 5.26279652e+12 -2.68864193e+13] [-2.68864193e+13 5.26279652e+12 2.68864193e+13] [-1.06869385e+12 -6.07697009e+13 4.76860773e+13] [ 1.06869385e+12 6.07697009e+13 4.76860773e+13] [ 1.06869385e+12 -6.07697009e+13 -4.76860773e+13] [-1.06869385e+12 6.07697009e+13 -4.76860773e+13] [ 4.76860773e+13 -1.06869385e+12 -6.07697009e+13] [ 4.76860773e+13 1.06869385e+12 6.07697009e+13] [-4.76860773e+13 1.06869385e+12 -6.07697009e+13] [-4.76860773e+13 -1.06869385e+12 6.07697009e+13] [-6.07697009e+13 4.76860773e+13 -1.06869385e+12] [ 6.07697009e+13 4.76860773e+13 1.06869385e+12] [-6.07697009e+13 -4.76860773e+13 1.06869385e+12] [ 6.07697009e+13 -4.76860773e+13 -1.06869385e+12] [-6.07697009e+13 -1.06869385e+12 4.76860773e+13] [ 6.07697009e+13 1.06869385e+12 4.76860773e+13] [-6.07697009e+13 1.06869385e+12 -4.76860773e+13] [ 6.07697009e+13 -1.06869385e+12 -4.76860773e+13] [-1.06869385e+12 4.76860773e+13 -6.07697009e+13] [ 1.06869385e+12 4.76860773e+13 6.07697009e+13] [ 1.06869385e+12 -4.76860773e+13 -6.07697009e+13] [-1.06869385e+12 -4.76860773e+13 6.07697009e+13] [ 4.76860773e+13 -6.07697009e+13 -1.06869385e+12] [ 4.76860773e+13 6.07697009e+13 1.06869385e+12] [-4.76860773e+13 -6.07697009e+13 1.06869385e+12] [-4.76860773e+13 6.07697009e+13 -1.06869385e+12] [-1.06869385e+12 -6.07697009e+13 4.76860773e+13] [ 1.06869385e+12 6.07697009e+13 4.76860773e+13] [ 1.06869385e+12 -6.07697009e+13 -4.76860773e+13] [-1.06869385e+12 6.07697009e+13 -4.76860773e+13] [ 4.76860773e+13 -1.06869385e+12 -6.07697009e+13] [ 4.76860773e+13 1.06869385e+12 6.07697009e+13] [-4.76860773e+13 1.06869385e+12 -6.07697009e+13] [-4.76860773e+13 -1.06869385e+12 6.07697009e+13] [-6.07697009e+13 4.76860773e+13 -1.06869385e+12] [ 6.07697009e+13 4.76860773e+13 1.06869385e+12] [-6.07697009e+13 -4.76860773e+13 1.06869385e+12] [ 6.07697009e+13 -4.76860773e+13 -1.06869385e+12] [-6.07697009e+13 -1.06869385e+12 4.76860773e+13] [ 6.07697009e+13 1.06869385e+12 4.76860773e+13] [-6.07697009e+13 1.06869385e+12 -4.76860773e+13] [ 6.07697009e+13 -1.06869385e+12 -4.76860773e+13] [-1.06869385e+12 4.76860773e+13 -6.07697009e+13] [ 1.06869385e+12 4.76860773e+13 6.07697009e+13] [ 1.06869385e+12 -4.76860773e+13 -6.07697009e+13] [-1.06869385e+12 -4.76860773e+13 6.07697009e+13] [ 4.76860773e+13 -6.07697009e+13 -1.06869385e+12] [ 4.76860773e+13 6.07697009e+13 1.06869385e+12] [-4.76860773e+13 -6.07697009e+13 1.06869385e+12] [-4.76860773e+13 6.07697009e+13 -1.06869385e+12]] stress = [9.71333820e+11 9.71333820e+11 9.71333820e+11 6.34750290e-12 3.83661537e-25 4.34279094e-33] energy per atom = 6787512350142.416 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0