element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 16:52:29 -62.294014 1.9822 BFGS: 1 16:52:29 -62.657822 1.9383 BFGS: 2 16:52:29 -63.140277 1.8607 BFGS: 3 16:52:29 -63.416472 1.7941 BFGS: 4 16:52:29 -63.665792 1.7092 BFGS: 5 16:52:29 -63.891154 1.6163 BFGS: 6 16:52:29 -64.091275 1.5193 BFGS: 7 16:52:29 -64.266788 1.4197 BFGS: 8 16:52:29 -64.405941 1.3160 BFGS: 9 16:52:29 -64.516407 1.2095 BFGS: 10 16:52:29 -64.606552 1.1021 BFGS: 11 16:52:29 -64.682129 0.9951 BFGS: 12 16:52:29 -64.746972 0.8893 BFGS: 13 16:52:29 -64.803437 0.7850 BFGS: 14 16:52:29 -64.853476 0.7194 BFGS: 15 16:52:29 -64.898143 0.6910 BFGS: 16 16:52:29 -64.937943 0.6575 BFGS: 17 16:52:29 -64.973045 0.6179 BFGS: 18 16:52:29 -65.003510 0.5711 BFGS: 19 16:52:29 -65.029508 0.5159 BFGS: 20 16:52:29 -65.051586 0.4509 BFGS: 21 16:52:29 -65.071073 0.3736 BFGS: 22 16:52:29 -65.090829 0.3152 BFGS: 23 16:52:29 -65.111075 0.2810 BFGS: 24 16:52:29 -65.129100 0.2410 BFGS: 25 16:52:29 -65.134531 0.1924 BFGS: 26 16:52:29 -65.138157 0.1623 BFGS: 27 16:52:29 -65.139380 0.1626 BFGS: 28 16:52:29 -65.146778 0.1427 BFGS: 29 16:52:29 -65.151908 0.0982 BFGS: 30 16:52:29 -65.154923 0.0490 BFGS: 31 16:52:29 -65.155566 0.0387 BFGS: 32 16:52:29 -65.155731 0.0392 BFGS: 33 16:52:29 -65.155841 0.0345 BFGS: 34 16:52:29 -65.155936 0.0249 BFGS: 35 16:52:29 -65.156010 0.0109 BFGS: 36 16:52:29 -65.156037 0.0033 BFGS: 37 16:52:29 -65.156041 0.0006 BFGS: 38 16:52:29 -65.156041 0.0001 BFGS: 39 16:52:29 -65.156041 0.0000 BFGS: 40 16:52:29 -65.156041 0.0000 BFGS: 41 16:52:29 -65.156041 0.0000 BFGS: 42 16:52:29 -65.156041 0.0000 BFGS: 43 16:52:30 -65.156041 0.0000 Minimization converged after 43 steps. Maximum force component: 5.348503506405479e-10 eV/Angstrom Maximum stress component: 1.8750634042772328e-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'] basis = [[1.56399523e-35 2.57431500e-01 3.54967733e-33] [1.89181122e-37 7.42568500e-01 0.00000000e+00] [1.62117890e-35 7.57431500e-01 5.00000000e-01] [1.99834040e-37 2.42568500e-01 5.00000000e-01] [5.00000000e-01 2.57431500e-01 5.00000000e-01] [5.00000000e-01 7.42568500e-01 5.00000000e-01] [5.00000000e-01 7.57431500e-01 1.41987093e-32] [5.00000000e-01 2.42568500e-01 0.00000000e+00] [2.28190744e-01 1.00000000e+00 1.03737376e-36] [7.71809256e-01 1.00000000e+00 0.00000000e+00] [2.28190744e-01 5.00000000e-01 5.00000000e-01] [7.71809256e-01 5.00000000e-01 5.00000000e-01] [7.28190744e-01 1.00000000e+00 5.00000000e-01] [2.71809256e-01 1.00000000e+00 5.00000000e-01] [7.28190744e-01 5.00000000e-01 2.36645155e-33] [2.71809256e-01 5.00000000e-01 2.36645155e-33]] cellpar = Cell([[5.547306851007043, 8.818182847981883e-54, -6.2541332366038274e-37], [6.115445068706805e-53, 8.990068744662821, 1.3370412746491724e-16], [-5.0901843792214254e-39, 7.565497707849787e-17, 5.208622009999035]]) forces = [[ 2.52607660e-63 3.71348317e-10 5.52285017e-27] [-2.52607660e-63 -3.71348317e-10 -5.52285017e-27] [ 2.52607660e-63 3.71348317e-10 5.52285017e-27] [-8.54697950e-33 -3.71348317e-10 -5.52285017e-27] [ 2.52607660e-63 3.71348317e-10 5.52285017e-27] [-2.52607660e-63 -3.71348317e-10 -5.52285017e-27] [ 2.52607660e-63 3.71348317e-10 5.52285017e-27] [-2.52607660e-63 -3.71348317e-10 -5.52285017e-27] [ 5.34850351e-10 4.84798793e-32 -5.95789744e-47] [-5.34850351e-10 4.15541822e-32 6.09179993e-47] [ 5.34850351e-10 2.77027882e-32 -5.98879802e-47] [-5.34850351e-10 8.31083645e-32 6.15360108e-47] [ 5.34850351e-10 5.54055763e-32 -5.94759725e-47] [-5.34850351e-10 2.25085154e-32 6.06347440e-47] [ 5.34850351e-10 1.38513941e-32 -6.00939840e-47] [-5.34850351e-10 1.10811153e-31 6.19480184e-47]] stress = [ 1.87506340e-11 -1.75103839e-11 -5.93278845e-12 1.16501010e-26 2.34357969e-50 -4.41071600e-64] energy per atom = -4.07225254838022 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0