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 15:36:56 -187.438857 3.9228 BFGS: 1 15:36:56 -235.458101 3.7930 BFGS: 2 15:36:56 -259.153237 0.9368 BFGS: 3 15:36:56 -259.418745 0.6711 BFGS: 4 15:36:56 -213.288552 3.9458 BFGS: 5 15:36:56 -235.298974 4.4379 BFGS: 6 15:36:56 -259.695378 0.2847 BFGS: 7 15:36:56 -259.728687 0.1854 BFGS: 8 15:36:56 -259.773506 0.1987 BFGS: 9 15:36:56 -259.786424 0.2132 BFGS: 10 15:36:56 -259.830785 0.4770 BFGS: 11 15:36:56 -260.016371 1.4492 BFGS: 12 15:36:56 -260.923727 1.8408 BFGS: 13 15:36:56 -261.725313 1.0060 BFGS: 14 15:36:56 -262.009434 0.8379 BFGS: 15 15:36:56 -262.294684 1.2842 BFGS: 16 15:36:56 -262.811418 2.1873 BFGS: 17 15:36:56 -263.096864 2.3598 BFGS: 18 15:36:56 -263.335326 2.2883 BFGS: 19 15:36:56 -263.586947 1.9682 BFGS: 20 15:36:56 -263.721106 1.7592 BFGS: 21 15:36:57 -264.190460 0.9656 BFGS: 22 15:36:57 -264.468205 0.4555 BFGS: 23 15:36:57 -264.631111 0.4486 BFGS: 24 15:36:57 -264.770256 0.4820 BFGS: 25 15:36:57 -264.897516 0.4847 BFGS: 26 15:36:57 -264.987134 0.3717 BFGS: 27 15:36:57 -265.020266 0.2334 BFGS: 28 15:36:57 -265.043508 0.2005 BFGS: 29 15:36:57 -265.062118 0.2067 BFGS: 30 15:36:57 -265.072837 0.2074 BFGS: 31 15:36:57 -265.088287 0.2054 BFGS: 32 15:36:57 -265.105070 0.2011 BFGS: 33 15:36:57 -265.122202 0.1943 BFGS: 34 15:36:57 -265.137486 0.1855 BFGS: 35 15:36:57 -265.147247 0.1775 BFGS: 36 15:36:57 -265.153793 0.1709 BFGS: 37 15:36:57 -265.161282 0.1618 BFGS: 38 15:36:57 -265.173038 0.1452 BFGS: 39 15:36:57 -265.187382 0.1632 BFGS: 40 15:36:57 -265.201204 0.1834 BFGS: 41 15:36:58 -265.214723 0.1863 BFGS: 42 15:36:58 -265.227637 0.1781 BFGS: 43 15:36:58 -265.239600 0.1624 BFGS: 44 15:36:58 -265.250309 0.1458 BFGS: 45 15:36:58 -265.259524 0.1309 BFGS: 46 15:36:58 -265.267053 0.1108 BFGS: 47 15:36:58 -265.272739 0.0882 BFGS: 48 15:36:58 -265.276447 0.0789 BFGS: 49 15:36:58 -265.277949 0.0731 BFGS: 50 15:36:58 -265.278890 0.0711 BFGS: 51 15:36:58 -265.280043 0.0705 BFGS: 52 15:36:58 -265.280609 0.0711 BFGS: 53 15:36:58 -265.281155 0.0709 BFGS: 54 15:36:58 -265.281811 0.0683 BFGS: 55 15:36:59 -265.282578 0.0618 BFGS: 56 15:36:59 -265.283152 0.0538 BFGS: 57 15:36:59 -265.283525 0.0475 BFGS: 58 15:36:59 -265.283877 0.0422 BFGS: 59 15:36:59 -265.284382 0.0357 BFGS: 60 15:36:59 -265.285068 0.0433 BFGS: 61 15:36:59 -265.285845 0.0458 BFGS: 62 15:36:59 -265.286542 0.0344 BFGS: 63 15:36:59 -265.287047 0.0256 BFGS: 64 15:36:59 -265.287330 0.0136 BFGS: 65 15:37:00 -265.287449 0.0105 BFGS: 66 15:37:00 -265.287494 0.0090 BFGS: 67 15:37:00 -265.287516 0.0056 BFGS: 68 15:37:00 -265.287527 0.0026 BFGS: 69 15:37:00 -265.287532 0.0026 BFGS: 70 15:37:00 -265.287534 0.0018 BFGS: 71 15:37:00 -265.287535 0.0010 BFGS: 72 15:37:00 -265.287535 0.0003 BFGS: 73 15:37:00 -265.287535 0.0001 BFGS: 74 15:37:00 -265.287535 0.0001 BFGS: 75 15:37:01 -265.287535 0.0001 BFGS: 76 15:37:01 -265.287535 0.0000 BFGS: 77 15:37:01 -265.287535 0.0000 BFGS: 78 15:37:01 -265.287535 0.0000 BFGS: 79 15:37:01 -265.287535 0.0000 BFGS: 80 15:37:01 -265.287535 0.0000 BFGS: 81 15:37:01 -265.287535 0.0000 BFGS: 82 15:37:01 -265.287535 0.0000 BFGS: 83 15:37:01 -265.287535 0.0000 BFGS: 84 15:37:02 -265.287535 0.0000 Minimization converged after 84 steps. Maximum force component: 7.521791794313884e-09 eV/Angstrom Maximum stress component: 1.0577130975039441e-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([[10.230626921730996, -2.119512453794051e-17, -8.696642450137314e-36], [-5.115313460865498, 8.859982810860032, 6.899892333653158e-36], [9.565979205798011e-36, 1.0606262867455109e-35, 15.936230729030388]]) forces = [[ 8.40681418e-31 -8.73661758e-31 -6.42245985e-09] [-1.34509027e-30 4.27721633e-45 6.42245985e-09] [ 1.68136284e-30 -1.16488234e-30 -2.26739922e-09] [-1.51322655e-30 1.16488234e-30 2.26739922e-09] [-1.70093205e-09 9.82033575e-10 3.58539917e-09] [ 1.66637214e-25 -1.96406715e-09 3.58539917e-09] [ 1.70093205e-09 9.82033575e-10 3.58539917e-09] [ 1.70093205e-09 -9.82033575e-10 -3.58539917e-09] [-1.70093205e-09 -9.82033575e-10 -3.58539917e-09] [ 1.72385693e-25 1.96406715e-09 -3.58539917e-09] [-4.57026031e-09 2.63864102e-09 2.55670923e-09] [-1.57265081e-25 -5.27728205e-09 2.55670923e-09] [ 4.57026031e-09 2.63864102e-09 2.55670923e-09] [ 4.57026031e-09 -2.63864102e-09 -2.55670923e-09] [-4.57026031e-09 -2.63864102e-09 -2.55670923e-09] [ 1.57265081e-25 5.27728205e-09 -2.55670923e-09] [ 6.51406278e-09 -3.76089590e-09 1.31195166e-09] [ 5.35157894e-25 7.52179179e-09 1.31195166e-09] [-6.51406278e-09 -3.76089590e-09 1.31195166e-09] [-6.51406278e-09 3.76089590e-09 -1.31195166e-09] [ 6.51406278e-09 3.76089590e-09 -1.31195166e-09] [-6.24687896e-27 -7.52179179e-09 -1.31195166e-09] [ 1.24934088e-09 3.61262908e-09 -5.60805118e-10] [-3.75329900e-09 -7.24353598e-10 -5.60805118e-10] [ 2.50395812e-09 -2.88827548e-09 -5.60805118e-10] [ 2.50395812e-09 2.88827548e-09 5.60805118e-10] [ 1.24934088e-09 -3.61262908e-09 5.60805118e-10] [-3.75329900e-09 7.24353598e-10 5.60805118e-10] [-1.24934088e-09 -3.61262908e-09 5.60805118e-10] [ 3.75329900e-09 7.24353598e-10 5.60805118e-10] [-2.50395812e-09 2.88827548e-09 5.60805118e-10] [-2.50395812e-09 -2.88827548e-09 -5.60805118e-10] [-1.24934088e-09 3.61262908e-09 -5.60805118e-10] [ 3.75329900e-09 -7.24353598e-10 -5.60805118e-10] [-5.28242800e-10 -4.25465133e-10 6.81575083e-10] [ 6.32585014e-10 -2.44739117e-10 6.81575083e-10] [-1.04342214e-10 6.70204251e-10 6.81575083e-10] [-1.04342214e-10 -6.70204251e-10 -6.81575083e-10] [-5.28242800e-10 4.25465133e-10 -6.81575083e-10] [ 6.32585014e-10 2.44739117e-10 -6.81575083e-10] [ 5.28242800e-10 4.25465133e-10 -6.81575083e-10] [-6.32585014e-10 2.44739117e-10 -6.81575083e-10] [ 1.04342214e-10 -6.70204251e-10 -6.81575083e-10] [ 1.04342214e-10 6.70204251e-10 6.81575083e-10] [ 5.28242800e-10 -4.25465133e-10 6.81575083e-10] [-6.32585014e-10 -2.44739117e-10 6.81575083e-10] [ 4.92061145e-10 -4.57498209e-10 2.91675776e-10] [ 1.50174498e-10 6.54886556e-10 2.91675776e-10] [-6.42235643e-10 -1.97388348e-10 2.91675776e-10] [-6.42235643e-10 1.97388348e-10 -2.91675776e-10] [ 4.92061145e-10 4.57498209e-10 -2.91675776e-10] [ 1.50174498e-10 -6.54886556e-10 -2.91675776e-10] [-4.92061145e-10 4.57498209e-10 -2.91675776e-10] [-1.50174498e-10 -6.54886556e-10 -2.91675776e-10] [ 6.42235643e-10 1.97388348e-10 -2.91675776e-10] [ 6.42235643e-10 -1.97388348e-10 2.91675776e-10] [-4.92061145e-10 -4.57498209e-10 2.91675776e-10] [-1.50174498e-10 6.54886556e-10 2.91675776e-10]] stress = [ 1.05771310e-11 1.05771310e-11 -4.19825144e-12 -3.72469475e-33 -6.45136054e-33 -1.78064115e-28] energy per atom = -4.573923018420011 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0