element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP3_123_h_a Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4116', '2.3361254', '0.80662489'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.5 0.5 0.80662489] [0. 0. 0. ]] spacegroup = 123 cell = [[2.4116, 0, 0], [0, 2.4116, 0], [0, 0, 5.6338]] ========================================= Step Time Energy fmax BFGS: 0 17:25:31 -49.392541 12.108016 BFGS: 1 17:25:31 -50.743334 8.769802 BFGS: 2 17:25:32 -51.705102 5.361387 BFGS: 3 17:25:32 -52.308074 2.126517 BFGS: 4 17:25:32 -52.557290 0.701724 BFGS: 5 17:25:32 -52.585087 0.552978 BFGS: 6 17:25:32 -52.595482 0.523555 BFGS: 7 17:25:32 -52.615384 0.525035 BFGS: 8 17:25:32 -52.638364 0.696812 BFGS: 9 17:25:32 -52.669043 0.868155 BFGS: 10 17:25:32 -52.693171 1.040209 BFGS: 11 17:25:32 -52.735888 1.204277 BFGS: 12 17:25:32 -52.779902 1.485833 BFGS: 13 17:25:32 -52.863946 2.234075 BFGS: 14 17:25:32 -53.206784 6.251289 BFGS: 15 17:25:32 -55.118180 23.944362 BFGS: 16 17:25:32 -60.801079 65.879864 BFGS: 17 17:25:32 -74.498366 154.622052 BFGS: 18 17:25:32 -105.000754 339.107661 BFGS: 19 17:25:33 -154.617678 629.635610 BFGS: 20 17:25:33 -218.477421 996.383074 BFGS: 21 17:25:33 -353.095950 1782.645772 BFGS: 22 17:25:33 -411.552102 2091.831156 BFGS: 23 17:25:33 -446.511893 2362.315644 BFGS: 24 17:25:33 -709.318034 4114.727486 BFGS: 25 17:25:33 -1269.147237 8041.316977 BFGS: 26 17:25:33 -2558.211690 17745.760101 BFGS: 27 17:25:33 -5691.210994 43696.132342 BFGS: 28 17:25:33 -13662.782142 118280.421844 BFGS: 29 17:25:33 -37525.316304 375214.405423 BFGS: 30 17:25:33 -80050.943869 891678.654914 BFGS: 31 17:25:33 -101401.502792 1161961.543348 BFGS: 32 17:25:33 -131785.798807 1559513.591750 BFGS: 33 17:25:33 -151852.728735 1821236.463727 BFGS: 34 17:25:33 -235747.248372 3059308.910595 BFGS: 35 17:25:33 -244706.444767 3165432.120461 BFGS: 36 17:25:33 -285777.572835 3821440.896744 BFGS: 37 17:25:34 -397109.966075 5630751.539563 BFGS: 38 17:25:34 -567218.706729 8530791.959684 BFGS: 39 17:25:34 -927151.179766 15103652.221617 BFGS: 40 17:25:34 -1361561.934680 23615140.284457 BFGS: 41 17:25:34 -3161925.725521 62945228.510550 BFGS: 42 17:25:34 -4591839.509907 97178951.839796 BFGS: 43 17:25:34 -8916316.638308 210213776.396625 BFGS: 44 17:25:34 -11328022.171679 277710997.245427 BFGS: 45 17:25:34 -12892478.144533 322608219.943881 BFGS: 46 17:25:34 -14927304.799995 382449612.331790 BFGS: 47 17:25:34 -16453493.611936 428029156.514592 BFGS: 48 17:25:34 -18476206.186781 489634176.056950 BFGS: 49 17:25:34 -19954821.309525 535152707.672032 BFGS: 50 17:25:34 -22065231.676673 601271883.111242 BFGS: 51 17:25:34 -23482217.721807 645979444.491568 BFGS: 52 17:25:34 -25802445.934080 720481297.006204 BFGS: 53 17:25:34 -27133605.403608 763362770.647830 BFGS: 54 17:25:34 -29954241.564409 856079671.631916 BFGS: 55 17:25:34 -31167673.495845 895900443.939582 BFGS: 56 17:25:34 -35727389.186950 1049903825.938428 BFGS: 57 17:25:35 -36811673.616135 1086238196.039131 BFGS: 58 17:25:35 -97439598.174886 3386134358.078641 BFGS: 59 17:25:35 -99762144.199628 3477544085.891515 BFGS: 60 17:25:35 -102761914.364434 3597371969.840908 BFGS: 61 17:25:35 -104381692.850726 3660570887.620286 BFGS: 62 17:25:35 -111617596.762568 3962120003.401436 BFGS: 63 17:25:35 -112403576.908584 3991514748.495990 BFGS: 64 17:25:35 -113465314.210246 4038698422.213029 BFGS: 65 17:25:35 -115075132.427685 4102514028.001662 BFGS: 66 17:25:35 -120591807.660269 4335430014.688064 BFGS: 67 17:25:35 -128548206.131530 4669558681.702169 BFGS: 68 17:25:35 -139705875.196256 5146011134.321908 BFGS: 69 17:25:35 -149874123.309275 5585140567.992220 BFGS: 70 17:25:35 -164327797.697897 6218191138.255728 BFGS: 71 17:25:35 -176787156.048256 6771279136.903741 BFGS: 72 17:25:35 -196021536.465693 7637877661.669295 BFGS: 73 17:25:35 -211424301.219553 8342143249.467895 BFGS: 74 17:25:35 -238157572.684618 9584591708.345858 BFGS: 75 17:25:35 -257418947.239934 10494407213.625912 BFGS: 76 17:25:35 -297314421.300729 12414340417.660036 BFGS: 77 17:25:36 -321850479.171490 13616963410.940903 BFGS: 78 17:25:36 -390854718.339051 17078419131.476336 BFGS: 79 17:25:36 -423463919.669310 18751134603.030491 BFGS: 80 17:25:36 -625269315.790262 29537336427.362335 BFGS: 81 17:25:36 -678251072.205670 32475884490.065620 BFGS: 82 17:25:36 -895230046.199660 44883506579.832146 BFGS: 83 17:25:36 -967507392.848809 49136556379.050667 BFGS: 84 17:25:36 -1077796976.144210 55724544958.736031 BFGS: 85 17:25:36 -1156167777.029695 60476716436.642685 BFGS: 86 17:25:36 -1268186269.223316 67358545772.624924 BFGS: 87 17:25:36 -1351451120.206181 72541923236.102280 BFGS: 88 17:25:36 -1490144405.103032 81288461418.421127 BFGS: 89 17:25:36 -1572373056.738899 86540876755.450500 BFGS: 90 17:25:36 -2182713992.661872 126818689376.726898 BFGS: 91 17:25:36 -2245359240.282411 131071341887.500946 BFGS: 92 17:25:36 -2292976960.599742 134313168021.016464 BFGS: 93 17:25:36 -2303667193.494553 135043276136.997894 BFGS: 94 17:25:36 -2307419132.615340 135299404222.650101 BFGS: 95 17:25:36 -2308595324.841954 135379746889.975296 BFGS: 96 17:25:36 -2309098840.371956 135414181696.707291 BFGS: 97 17:25:36 -2309802298.587715 135462209535.490677 BFGS: 98 17:25:36 -2331761581.409885 136966262362.524124 BFGS: 99 17:25:36 -2466318077.256355 146169518188.074615 BFGS: 100 17:25:36 -2726101191.128842 164343213572.931732 BFGS: 101 17:25:36 -2879114665.424046 175086525676.230560 BFGS: 102 17:25:36 -3190834894.176243 197466056676.627289 BFGS: 103 17:25:36 -3363786885.684865 209927223121.972321 BFGS: 104 17:25:36 -3736753179.943360 237410149735.904175 BFGS: 105 17:25:36 -3930803797.611355 251757576135.286743 BFGS: 106 17:25:36 -4374774042.923212 285335789665.162048 BFGS: 107 17:25:36 -4590727552.518734 301718500731.421570 BFGS: 108 17:25:36 -5114727585.387521 342389419092.587891 BFGS: 109 17:25:36 -5352872765.084154 360920273148.799927 BFGS: 110 17:25:36 -5962790321.153996 409485456697.453308 BFGS: 111 17:25:36 -6222664641.995487 430215344929.236389 BFGS: 112 17:25:36 -6917313644.332687 486924539403.737915 BFGS: 113 17:25:36 -7197418223.891024 509808591019.885437 BFGS: 114 17:25:36 -7963400923.627654 573857892785.471680 BFGS: 115 17:25:36 -8260902378.162246 598716634092.144653 BFGS: 116 17:25:36 -9069114596.287821 667837505475.513916 BFGS: 117 17:25:36 -9379811587.990898 694339173566.404053 BFGS: 118 17:25:36 -10188607078.898937 764955213783.338379 BFGS: 119 17:25:36 -10507390319.734535 792646697469.172363 BFGS: 120 17:25:36 -11275282808.593523 860945472752.807983 BFGS: 121 17:25:36 -11597236912.471661 889353303166.483154 BFGS: 122 17:25:36 -12298165043.416523 952723434736.390625 BFGS: 123 17:25:36 -12620493551.555695 981543055834.786011 BFGS: 124 17:25:36 -13249593802.708113 1039241957796.013550 BFGS: 125 17:25:36 -13572721970.803425 1068461839081.748657 BFGS: 126 17:25:36 -14142215244.946728 1121360768874.460449 BFGS: 127 17:25:36 -14471053465.748842 1151398684706.368164 BFGS: 128 17:25:36 -15002873593.049034 1201361327463.541504 BFGS: 129 17:25:36 -15347008890.687613 1233100141898.214844 BFGS: 130 17:25:36 -15867941299.095230 1282545498744.469238 BFGS: 131 17:25:36 -16242188113.288887 1317400600681.054932 BFGS: 132 17:25:36 -16782224268.600552 1369152343468.274658 BFGS: 133 17:25:36 -17207186916.195240 1409145713336.661865 BFGS: 134 17:25:36 -17800048501.293549 1466493870254.249268 BFGS: 135 17:25:36 -18303056910.613049 1514374865558.521973 BFGS: 136 17:25:36 -18988174379.904572 1581297171884.354004 BFGS: 137 17:25:36 -19604753317.876072 1640734280197.681152 BFGS: 138 17:25:36 -20430105445.544746 1722233613002.253906 BFGS: 139 17:25:36 -21206891662.937733 1798179025648.277100 BFGS: 140 17:25:36 -22232783244.028725 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Maximum force component: 5971594636677494.0 eV/Angstrom Maximum stress component: 18628010286873.168 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'Si'] basis = [[0.5 0.5 0.997875] [0.5 0.5 0.002125] [0. 0. 0. ]] cellpar = Cell([[1.1672303419669467, 3.693889045865225e-18, 1.671415346649294e-19], [5.847098293288911e-19, 1.1672303419669467, -3.652647351708296e-17], [-9.118146821744876e-19, -6.95514156390662e-17, 3.5439041185653286]]) forces = [[-1.53643764e-03 -1.17196416e-01 5.97159464e+15] [ 1.53643764e-03 1.17196416e-01 -5.97159464e+15] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 1.21879373e+03 1.21879373e+03 1.86280103e+13 -6.27916787e-03 -4.41816445e-05 1.48928392e-20] energy per atom = -4996766980316.273 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0