element(s): ['Si'] AFLOW prototype label: A_hP58_164_2d3i3j Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.017', '1.6093441', '0.42717347', '0.57149774', '0.13353688', '0.49951896', '0.20865981', '0.62176631', '0.20852652', '0.37695719', '0.38057577', '0.3795477', '0.29513767', '0.00061200299', '0.24460663', '0.17356382', '0.33353138', '0.4211924', '0.058121322'] model name: ThreeBodyBondOrder_KDS_KhorDasSarma_1988_Si__MO_722489435928_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.42717347] [0.33333333 0.66666667 0.57149774] [0.13353688 0.86646312 0.49951896] [0.20865981 0.79134019 0.62176631] [0.20852652 0.79147348 0.37695719] [0.6204523 0.00102807 0.29513767] [0.75539337 0.75600537 0.17356382] [0.5788076 0.91233898 0.05812132]] spacegroup = 164 cell = [[10.017, 0, 0], [-5.0085, 8.6749764697087, 0], [0, 0, 16.1208]] ========================================= Step Time Energy fmax BFGS: 0 14:42:53 -187.438857 3.922816 BFGS: 1 14:42:54 -235.458101 3.793018 BFGS: 2 14:42:54 -259.153237 0.936780 BFGS: 3 14:42:54 -259.418745 0.671065 BFGS: 4 14:42:54 -213.288552 3.945816 BFGS: 5 14:42:54 -235.298974 4.437906 BFGS: 6 14:42:54 -259.695378 0.284701 BFGS: 7 14:42:54 -259.728687 0.185382 BFGS: 8 14:42:54 -259.773506 0.198727 BFGS: 9 14:42:54 -259.786424 0.213202 BFGS: 10 14:42:54 -259.830785 0.477021 BFGS: 11 14:42:54 -260.016371 1.449165 BFGS: 12 14:42:54 -260.923727 1.840809 BFGS: 13 14:42:54 -261.725313 1.006049 BFGS: 14 14:42:54 -262.009434 0.837881 BFGS: 15 14:42:54 -262.294684 1.284176 BFGS: 16 14:42:54 -262.811418 2.187257 BFGS: 17 14:42:55 -263.096864 2.359847 BFGS: 18 14:42:55 -263.335326 2.288269 BFGS: 19 14:42:55 -263.586947 1.968243 BFGS: 20 14:42:55 -263.721106 1.759238 BFGS: 21 14:42:55 -264.190460 0.965607 BFGS: 22 14:42:55 -264.468205 0.455533 BFGS: 23 14:42:55 -264.631111 0.448639 BFGS: 24 14:42:55 -264.770256 0.481965 BFGS: 25 14:42:55 -264.897516 0.484680 BFGS: 26 14:42:55 -264.987134 0.371727 BFGS: 27 14:42:55 -265.020266 0.233427 BFGS: 28 14:42:55 -265.043508 0.200522 BFGS: 29 14:42:55 -265.062118 0.206655 BFGS: 30 14:42:55 -265.072837 0.207420 BFGS: 31 14:42:55 -265.088287 0.205441 BFGS: 32 14:42:55 -265.105070 0.201150 BFGS: 33 14:42:55 -265.122202 0.194258 BFGS: 34 14:42:56 -265.137486 0.185477 BFGS: 35 14:42:56 -265.147247 0.177543 BFGS: 36 14:42:56 -265.153793 0.170874 BFGS: 37 14:42:56 -265.161282 0.161756 BFGS: 38 14:42:56 -265.173038 0.145200 BFGS: 39 14:42:56 -265.187382 0.163180 BFGS: 40 14:42:56 -265.201204 0.183386 BFGS: 41 14:42:56 -265.214723 0.186349 BFGS: 42 14:42:56 -265.227637 0.178142 BFGS: 43 14:42:56 -265.239600 0.162367 BFGS: 44 14:42:56 -265.250309 0.145801 BFGS: 45 14:42:56 -265.259524 0.130902 BFGS: 46 14:42:56 -265.267053 0.110844 BFGS: 47 14:42:57 -265.272739 0.088194 BFGS: 48 14:42:57 -265.276447 0.078899 BFGS: 49 14:42:57 -265.277949 0.073096 BFGS: 50 14:42:57 -265.278890 0.071077 BFGS: 51 14:42:57 -265.280043 0.070482 BFGS: 52 14:42:57 -265.280609 0.071102 BFGS: 53 14:42:57 -265.281155 0.070928 BFGS: 54 14:42:57 -265.281811 0.068324 BFGS: 55 14:42:57 -265.282578 0.061800 BFGS: 56 14:42:57 -265.283152 0.053821 BFGS: 57 14:42:57 -265.283525 0.047490 BFGS: 58 14:42:58 -265.283877 0.042160 BFGS: 59 14:42:58 -265.284382 0.035683 BFGS: 60 14:42:58 -265.285068 0.043278 BFGS: 61 14:42:58 -265.285845 0.045760 BFGS: 62 14:42:58 -265.286542 0.034375 BFGS: 63 14:42:58 -265.287047 0.025603 BFGS: 64 14:42:58 -265.287330 0.013574 BFGS: 65 14:42:59 -265.287449 0.010499 BFGS: 66 14:42:59 -265.287494 0.009048 BFGS: 67 14:42:59 -265.287516 0.005600 BFGS: 68 14:42:59 -265.287527 0.002603 BFGS: 69 14:42:59 -265.287532 0.002582 BFGS: 70 14:42:59 -265.287534 0.001843 BFGS: 71 14:42:59 -265.287535 0.000958 BFGS: 72 14:42:59 -265.287535 0.000346 BFGS: 73 14:42:59 -265.287535 0.000147 BFGS: 74 14:42:59 -265.287535 0.000097 BFGS: 75 14:42:59 -265.287535 0.000054 BFGS: 76 14:42:59 -265.287535 0.000018 BFGS: 77 14:42:59 -265.287535 0.000005 BFGS: 78 14:42:59 -265.287535 0.000001 BFGS: 79 14:42:59 -265.287535 0.000000 BFGS: 80 14:43:00 -265.287535 0.000000 BFGS: 81 14:43:00 -265.287535 0.000000 BFGS: 82 14:43:00 -265.287535 0.000000 BFGS: 83 14:43:00 -265.287535 0.000000 BFGS: 84 14:43:00 -265.287535 0.000000 Minimization converged after 84 steps. Maximum force component: 7.521765682562868e-09 eV/Angstrom Maximum stress component: 1.0577999317552891e-11 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'] basis = [[0.33333333 0.66666667 0.4239956 ] [0.66666666 0.33333334 0.5760044 ] [0.33333333 0.66666667 0.56950263] [0.66666666 0.33333334 0.43049737] [0.13214439 0.86785561 0.49876237] [0.13214439 0.26428878 0.49876237] [0.73571122 0.86785561 0.49876237] [0.86785561 0.13214439 0.50123763] [0.26428878 0.13214439 0.50123763] [0.86785561 0.73571122 0.50123763] [0.21044304 0.78955696 0.61769591] [0.21044304 0.42088608 0.61769591] [0.57911392 0.78955696 0.61769591] [0.78955696 0.21044304 0.38230409] [0.42088608 0.21044304 0.38230409] [0.78955696 0.57911392 0.38230409] [0.20893207 0.79106793 0.37767124] [0.20893207 0.41786414 0.37767124] [0.58213586 0.79106793 0.37767124] [0.79106793 0.20893207 0.62232876] [0.41786414 0.20893207 0.62232876] [0.79106793 0.58213586 0.62232876] [0.61985223 0.0037365 0.300614 ] [0.9962635 0.61611574 0.300614 ] [0.38388426 0.38014777 0.300614 ] [0.0037365 0.61985224 0.699386 ] [0.61611573 0.9962635 0.699386 ] [0.38014776 0.38388427 0.699386 ] [0.38014776 0.9962635 0.699386 ] [0.0037365 0.38388427 0.699386 ] [0.61611573 0.61985224 0.699386 ] [0.9962635 0.38014777 0.300614 ] [0.38388426 0.0037365 0.300614 ] [0.61985223 0.61611574 0.300614 ] [0.75396542 0.73024281 0.17946516] [0.26975719 0.02372262 0.17946516] [0.97627738 0.24603458 0.17946516] [0.7302428 0.75396543 0.82053484] [0.02372261 0.2697572 0.82053484] [0.24603457 0.97627739 0.82053484] [0.24603457 0.2697572 0.82053484] [0.7302428 0.97627739 0.82053484] [0.02372261 0.75396543 0.82053484] [0.26975719 0.24603458 0.17946516] [0.97627738 0.73024281 0.17946516] [0.75396542 0.02372262 0.17946516] [0.62128676 0.92318971 0.05815536] [0.07681029 0.69809706 0.05815536] [0.30190294 0.37871324 0.05815536] [0.9231897 0.62128677 0.94184464] [0.69809705 0.0768103 0.94184464] [0.37871323 0.30190295 0.94184464] [0.37871323 0.0768103 0.94184464] [0.9231897 0.30190295 0.94184464] [0.69809705 0.62128677 0.94184464] [0.07681029 0.37871324 0.05815536] [0.30190294 0.92318971 0.05815536] [0.62128676 0.69809706 0.05815536]] cellpar = Cell([[10.230626921731002, -1.6591338346630793e-17, 2.5336958720265392e-36], [-5.115313460865501, 8.859982810860037, 8.795129897819509e-37], [-2.0207688298311965e-36, -5.647367697224536e-36, 15.93623072903039]]) forces = [[ 5.88476993e-31 2.91220586e-31 -6.42242909e-09] [-8.35439763e-46 1.16488234e-30 6.42242909e-09] [-6.72545135e-31 8.04591540e-46 -2.26738822e-09] [ 3.36272567e-31 -5.82441172e-31 2.26738822e-09] [-1.70096510e-09 9.82052657e-10 3.58539162e-09] [-1.63510772e-25 -1.96410531e-09 3.58539162e-09] [ 1.70096510e-09 9.82052657e-10 3.58539162e-09] [ 1.70096510e-09 -9.82052657e-10 -3.58539162e-09] [-1.70096510e-09 -9.82052657e-10 -3.58539162e-09] [ 1.63510772e-25 1.96410531e-09 -3.58539162e-09] [-4.57024544e-09 2.63863243e-09 2.55670750e-09] [ 3.28150095e-25 -5.27726487e-09 2.55670750e-09] [ 4.57024544e-09 2.63863243e-09 2.55670750e-09] [ 4.57024544e-09 -2.63863243e-09 -2.55670750e-09] [-4.57024544e-09 -2.63863243e-09 -2.55670750e-09] [ 8.54402110e-26 5.27726487e-09 -2.55670750e-09] [ 6.51404016e-09 -3.76088284e-09 1.31191722e-09] [-1.23735384e-24 7.52176568e-09 1.31191722e-09] [-6.51404016e-09 -3.76088284e-09 1.31191722e-09] [-6.51404016e-09 3.76088284e-09 -1.31191722e-09] [ 6.51404016e-09 3.76088284e-09 -1.31191722e-09] [ 1.23735384e-24 -7.52176568e-09 -1.31191722e-09] [ 1.24934826e-09 3.61259622e-09 -5.60794248e-10] [-3.75327423e-09 -7.24330774e-10 -5.60794248e-10] [ 2.50392597e-09 -2.88826544e-09 -5.60794248e-10] [ 2.50392597e-09 2.88826544e-09 5.60794248e-10] [ 1.24934826e-09 -3.61259622e-09 5.60794248e-10] [-3.75327423e-09 7.24330774e-10 5.60794248e-10] [-1.24934826e-09 -3.61259622e-09 5.60794248e-10] [ 3.75327423e-09 7.24330774e-10 5.60794248e-10] [-2.50392597e-09 2.88826544e-09 5.60794248e-10] [-2.50392597e-09 -2.88826544e-09 -5.60794248e-10] [-1.24934826e-09 3.61259622e-09 -5.60794248e-10] [ 3.75327423e-09 -7.24330774e-10 -5.60794248e-10] [-5.28153091e-10 -4.25469290e-10 6.81587865e-10] [ 6.32543759e-10 -2.44659349e-10 6.81587865e-10] [-1.04390668e-10 6.70128639e-10 6.81587865e-10] [-1.04390668e-10 -6.70128639e-10 -6.81587865e-10] [-5.28153091e-10 4.25469290e-10 -6.81587865e-10] [ 6.32543759e-10 2.44659349e-10 -6.81587865e-10] [ 5.28153091e-10 4.25469290e-10 -6.81587865e-10] [-6.32543759e-10 2.44659349e-10 -6.81587865e-10] [ 1.04390668e-10 -6.70128639e-10 -6.81587865e-10] [ 1.04390668e-10 6.70128639e-10 6.81587865e-10] [ 5.28153091e-10 -4.25469290e-10 6.81587865e-10] [-6.32543759e-10 -2.44659349e-10 6.81587865e-10] [ 4.92055169e-10 -4.57464956e-10 2.91617825e-10] [ 1.50148689e-10 6.54864754e-10 2.91617825e-10] [-6.42203858e-10 -1.97399798e-10 2.91617825e-10] [-6.42203858e-10 1.97399798e-10 -2.91617825e-10] [ 4.92055169e-10 4.57464956e-10 -2.91617825e-10] [ 1.50148689e-10 -6.54864754e-10 -2.91617825e-10] [-4.92055169e-10 4.57464956e-10 -2.91617825e-10] [-1.50148689e-10 -6.54864754e-10 -2.91617825e-10] [ 6.42203858e-10 1.97399798e-10 -2.91617825e-10] [ 6.42203858e-10 -1.97399798e-10 2.91617825e-10] [-4.92055169e-10 -4.57464956e-10 2.91617825e-10] [-1.50148689e-10 6.54864754e-10 2.91617825e-10]] stress = [ 1.05779993e-11 1.05779993e-11 -4.19776477e-12 1.39676053e-33 -8.06420068e-34 -1.67452672e-29] energy per atom = -4.573923018420012 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0