element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: ThreeBodyCluster_Gong_Gong_1993_Si__MO_407755720412_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 16:39:19 -210.466672 0.364528 BFGS: 1 16:39:20 -210.508152 0.270201 BFGS: 2 16:39:20 -210.551946 0.247033 BFGS: 3 16:39:20 -210.557835 0.239909 BFGS: 4 16:39:21 -210.571707 0.215422 BFGS: 5 16:39:21 -210.577889 0.202697 BFGS: 6 16:39:21 -210.593467 0.167726 BFGS: 7 16:39:21 -210.611462 0.165755 BFGS: 8 16:39:21 -210.629655 0.170862 BFGS: 9 16:39:21 -210.646486 0.138271 BFGS: 10 16:39:21 -210.657815 0.059714 BFGS: 11 16:39:21 -210.659570 0.035069 BFGS: 12 16:39:21 -210.660082 0.016129 BFGS: 13 16:39:21 -210.660148 0.004496 BFGS: 14 16:39:21 -210.660155 0.000702 BFGS: 15 16:39:21 -210.660156 0.000091 BFGS: 16 16:39:21 -210.660156 0.000013 BFGS: 17 16:39:21 -210.660156 0.000001 BFGS: 18 16:39:21 -210.660156 0.000000 BFGS: 19 16:39:21 -210.660156 0.000000 Minimization converged after 19 steps. Maximum force component: 1.8260050183770674e-09 eV/Angstrom Maximum stress component: 2.723258726685743e-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'] basis = [[2.50000000e-01 1.89546841e-35 5.00000000e-01] [7.50000000e-01 1.89546841e-35 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [6.83740044e-01 6.83740044e-01 6.83740044e-01] [3.16259956e-01 3.16259956e-01 6.83740044e-01] [3.16259956e-01 6.83740044e-01 3.16259956e-01] [6.83740044e-01 3.16259956e-01 3.16259956e-01] [1.83740044e-01 1.83740044e-01 8.16259956e-01] [8.16259956e-01 8.16259956e-01 8.16259956e-01] [1.83740044e-01 8.16259956e-01 1.83740044e-01] [8.16259956e-01 1.83740044e-01 1.83740044e-01] [3.16259956e-01 3.16259956e-01 3.16259956e-01] [6.83740044e-01 6.83740044e-01 3.16259956e-01] [6.83740044e-01 3.16259956e-01 6.83740044e-01] [3.16259956e-01 6.83740044e-01 6.83740044e-01] [8.16259956e-01 8.16259956e-01 1.83740044e-01] [1.83740044e-01 1.83740044e-01 1.83740044e-01] [8.16259956e-01 1.83740044e-01 8.16259956e-01] [1.83740044e-01 8.16259956e-01 8.16259956e-01] [1.66673156e-37 3.06621823e-01 1.18182414e-01] [2.91499850e-38 6.93378177e-01 1.18182414e-01] [0.00000000e+00 3.06621823e-01 8.81817586e-01] [0.00000000e+00 6.93378177e-01 8.81817586e-01] [1.18182414e-01 1.89546841e-35 3.06621823e-01] [1.18182414e-01 0.00000000e+00 6.93378177e-01] [8.81817586e-01 3.79093683e-35 3.06621823e-01] [8.81817586e-01 0.00000000e+00 6.93378177e-01] [3.06621823e-01 1.18182414e-01 0.00000000e+00] [6.93378177e-01 1.18182414e-01 4.73867103e-36] [3.06621823e-01 8.81817586e-01 0.00000000e+00] [6.93378177e-01 8.81817586e-01 0.00000000e+00] [8.06621823e-01 5.00000000e-01 3.81817586e-01] [1.93378177e-01 5.00000000e-01 3.81817586e-01] [8.06621823e-01 5.00000000e-01 6.18182414e-01] [1.93378177e-01 5.00000000e-01 6.18182414e-01] [5.00000000e-01 6.18182414e-01 1.93378177e-01] [5.00000000e-01 6.18182414e-01 8.06621823e-01] [5.00000000e-01 3.81817586e-01 1.93378177e-01] [5.00000000e-01 3.81817586e-01 8.06621823e-01] [6.18182414e-01 8.06621823e-01 5.00000000e-01] [6.18182414e-01 1.93378177e-01 5.00000000e-01] [3.81817586e-01 8.06621823e-01 5.00000000e-01] [3.81817586e-01 1.93378177e-01 5.00000000e-01]] cellpar = Cell([[10.160707139800126, -5.834623618359175e-32, 4.2922744661044483e-32], [-7.293461380568792e-32, 10.160707139800126, 3.3391524191157887e-18], [-3.2523523486820693e-32, 3.339152419115826e-18, 10.160707139800126]]) forces = [[ 8.34935899e-32 8.34935899e-32 4.17467950e-32] [-2.50480770e-31 1.66987180e-31 4.17467950e-32] [-1.13383685e-63 8.34935899e-32 1.66987180e-31] [ 4.65697889e-64 -8.34935899e-32 4.17467950e-32] [ 1.25240385e-31 4.17467950e-32 1.46113782e-31] [ 1.25240385e-31 -5.48776417e-50 -1.66987180e-31] [ 1.82600502e-09 1.82600502e-09 1.82600502e-09] [-1.82600502e-09 -1.82600502e-09 1.82600502e-09] [-1.82600502e-09 1.82600502e-09 -1.82600502e-09] [ 1.82600502e-09 -1.82600502e-09 -1.82600502e-09] [ 1.82600502e-09 1.82600502e-09 -1.82600502e-09] [-1.82600502e-09 -1.82600502e-09 -1.82600502e-09] [ 1.82600502e-09 -1.82600502e-09 1.82600502e-09] [-1.82600502e-09 1.82600502e-09 1.82600502e-09] [-1.82600502e-09 -1.82600502e-09 -1.82600502e-09] [ 1.82600502e-09 1.82600502e-09 -1.82600502e-09] [ 1.82600502e-09 -1.82600502e-09 1.82600502e-09] [-1.82600502e-09 1.82600502e-09 1.82600502e-09] [-1.82600502e-09 -1.82600502e-09 1.82600502e-09] [ 1.82600502e-09 1.82600502e-09 1.82600502e-09] [-1.82600502e-09 1.82600502e-09 -1.82600502e-09] [ 1.82600502e-09 -1.82600502e-09 -1.82600502e-09] [-1.25240385e-31 1.58480052e-09 -2.51964109e-10] [-2.50480770e-31 -1.58480052e-09 -2.51964109e-10] [ 1.66987180e-31 1.58480052e-09 2.51964109e-10] [ 4.17467950e-32 -1.58480052e-09 2.51964109e-10] [-2.51964109e-10 5.20902607e-28 1.58480052e-09] [-2.51964109e-10 -5.21111341e-28 -1.58480052e-09] [ 2.51964109e-10 5.20860860e-28 1.58480052e-09] [ 2.51964109e-10 -5.20735620e-28 -1.58480052e-09] [ 1.58480052e-09 -2.51964109e-10 -8.27621913e-29] [-1.58480052e-09 -2.51964109e-10 -8.32214061e-29] [ 1.58480052e-09 2.51964109e-10 8.28874317e-29] [-1.58480052e-09 2.51964109e-10 8.28456849e-29] [ 1.58480052e-09 8.28874317e-29 2.51964109e-10] [-1.58480052e-09 8.26369509e-29 2.51964109e-10] [ 1.58480052e-09 -8.27204445e-29 -2.51964109e-10] [-1.58480052e-09 -8.25534573e-29 -2.51964109e-10] [ 8.34935899e-32 -2.51964109e-10 -1.58480052e-09] [ 8.34935899e-32 -2.51964109e-10 1.58480052e-09] [-8.34935899e-32 2.51964109e-10 -1.58480052e-09] [ 8.34935899e-32 2.51964109e-10 1.58480052e-09] [-2.51964109e-10 1.58480052e-09 5.20735620e-28] [-2.51964109e-10 -1.58480052e-09 -5.20652126e-28] [ 2.51964109e-10 1.58480052e-09 5.20902607e-28] [ 2.51964109e-10 -1.58480052e-09 -5.20986100e-28]] stress = [-2.72325873e-11 -2.72325873e-11 -2.72325873e-11 -7.72208068e-28 2.38782551e-34 8.79168060e-51] energy per atom = -4.579568602726531 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0