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 10:52:01 -210.466672 0.364528 BFGS: 1 10:52:01 -210.508152 0.270201 BFGS: 2 10:52:01 -210.551946 0.247033 BFGS: 3 10:52:01 -210.557835 0.239909 BFGS: 4 10:52:02 -210.571707 0.215422 BFGS: 5 10:52:02 -210.577889 0.202697 BFGS: 6 10:52:02 -210.593467 0.167726 BFGS: 7 10:52:02 -210.611462 0.165755 BFGS: 8 10:52:03 -210.629655 0.170862 BFGS: 9 10:52:03 -210.646486 0.138271 BFGS: 10 10:52:03 -210.657815 0.059714 BFGS: 11 10:52:03 -210.659570 0.035069 BFGS: 12 10:52:03 -210.660082 0.016129 BFGS: 13 10:52:04 -210.660148 0.004496 BFGS: 14 10:52:04 -210.660155 0.000702 BFGS: 15 10:52:04 -210.660156 0.000091 BFGS: 16 10:52:04 -210.660156 0.000013 BFGS: 17 10:52:04 -210.660156 0.000001 BFGS: 18 10:52:05 -210.660156 0.000000 BFGS: 19 10:52:05 -210.660156 0.000000 Minimization converged after 19 steps. Maximum force component: 1.8260108933433793e-09 eV/Angstrom Maximum stress component: 2.7232288382545296e-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 0.00000000e+00 5.00000000e-01] [7.50000000e-01 9.47734207e-36 5.00000000e-01] [5.00000000e-01 2.50000000e-01 4.73867103e-36] [5.00000000e-01 7.50000000e-01 9.47734207e-36] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [3.91831450e-38 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] [0.00000000e+00 3.06621823e-01 1.18182414e-01] [0.00000000e+00 6.93378177e-01 1.18182414e-01] [0.00000000e+00 3.06621823e-01 8.81817586e-01] [3.36737872e-37 6.93378177e-01 8.81817586e-01] [1.18182414e-01 1.42160131e-35 3.06621823e-01] [1.18182414e-01 1.89546841e-35 6.93378177e-01] [8.81817586e-01 1.89546841e-35 3.06621823e-01] [8.81817586e-01 4.73867103e-35 6.93378177e-01] [3.06621823e-01 1.18182414e-01 0.00000000e+00] [6.93378177e-01 1.18182414e-01 0.00000000e+00] [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([[10.160707139800127, -7.377270073393122e-32, 2.812303831984812e-32], [-3.4587671700953393e-32, 10.160707139800127, -8.726373102750986e-19], [-4.247111997884437e-32, -8.726373102750036e-19, 10.160707139800127]]) forces = [[-9.39244980e-64 1.66987180e-31 8.87119393e-32] [ 9.61057354e-64 -1.66987180e-31 -9.39302887e-32] [ 1.20022036e-31 4.69651443e-32 1.66987180e-31] [-1.25240385e-31 4.43559696e-32 -1.66987180e-31] [ 1.66987180e-31 1.25240385e-31 5.21834937e-32] [-1.66987180e-31 -1.25240385e-31 4.17467950e-32] [ 1.82601089e-09 1.82601089e-09 1.82601089e-09] [-1.82601089e-09 -1.82601089e-09 1.82601089e-09] [-1.82601089e-09 1.82601089e-09 -1.82601089e-09] [ 1.82601089e-09 -1.82601089e-09 -1.82601089e-09] [ 1.82601089e-09 1.82601089e-09 -1.82601089e-09] [-1.82601089e-09 -1.82601089e-09 -1.82601089e-09] [ 1.82601089e-09 -1.82601089e-09 1.82601089e-09] [-1.82601089e-09 1.82601089e-09 1.82601089e-09] [-1.82601089e-09 -1.82601089e-09 -1.82601089e-09] [ 1.82601089e-09 1.82601089e-09 -1.82601089e-09] [ 1.82601089e-09 -1.82601089e-09 1.82601089e-09] [-1.82601089e-09 1.82601089e-09 1.82601089e-09] [-1.82601089e-09 -1.82601089e-09 1.82601089e-09] [ 1.82601089e-09 1.82601089e-09 1.82601089e-09] [-1.82601089e-09 1.82601089e-09 -1.82601089e-09] [ 1.82601089e-09 -1.82601089e-09 -1.82601089e-09] [ 8.34935899e-32 1.58480453e-09 -2.51964914e-10] [-8.34935899e-32 -1.58480453e-09 -2.51964914e-10] [ 1.66987180e-31 1.58480453e-09 2.51964914e-10] [-8.34935899e-32 -1.58480453e-09 2.51964914e-10] [-2.51964914e-10 -1.36025100e-28 1.58480453e-09] [-2.51964914e-10 1.36004227e-28 -1.58480453e-09] [ 2.51964914e-10 -1.35920733e-28 1.58480453e-09] [ 2.51964914e-10 1.36025100e-28 -1.58480453e-09] [ 1.58480453e-09 -2.51964914e-10 2.16813809e-29] [-1.58480453e-09 -2.51964914e-10 2.15561405e-29] [ 1.58480453e-09 2.51964914e-10 -2.14726469e-29] [-1.58480453e-09 2.51964914e-10 -2.16813809e-29] [ 1.58480453e-09 -2.18066213e-29 2.51964914e-10] [-1.58480453e-09 -2.16396341e-29 2.51964914e-10] [ 1.58480453e-09 2.15561405e-29 -2.51964914e-10] [-1.58480453e-09 2.17231277e-29 -2.51964914e-10] [ 8.34935899e-32 -2.51964914e-10 -1.58480453e-09] [-8.34935899e-32 -2.51964914e-10 1.58480453e-09] [ 5.76667970e-42 2.51964914e-10 -1.58480453e-09] [-1.66987180e-31 2.51964914e-10 1.58480453e-09] [-2.51964914e-10 1.58480453e-09 -1.36192088e-28] [-2.51964914e-10 -1.58480453e-09 1.36192088e-28] [ 2.51964914e-10 1.58480453e-09 -1.36275581e-28] [ 2.51964914e-10 -1.58480453e-09 1.36108594e-28]] stress = [-2.72322884e-11 -2.72322884e-11 -2.72322884e-11 -8.37812480e-28 5.57159285e-34 4.15981384e-50] energy per atom = -4.5795686027265345 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0