element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI72_230_g_d Parameter names: ['a', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.224', '0.71763534'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.125 0.71763534 0.53236466] [0.375 0. 0.25 ]] spacegroup = 230 cell = [[10.224, 0, 0], [0, 10.224, 0], [0, 0, 10.224]] ========================================= Step Time Energy fmax BFGS: 0 15:23:58 -987.569602 0.6255 BFGS: 1 15:23:59 -987.812654 0.5019 BFGS: 2 15:23:59 -988.263284 0.1869 BFGS: 3 15:24:00 -988.266259 0.1996 BFGS: 4 15:24:00 -988.270448 0.2102 BFGS: 5 15:24:00 -988.281807 0.2209 BFGS: 6 15:24:00 -988.300231 0.2179 BFGS: 7 15:24:00 -988.302116 0.2041 BFGS: 8 15:24:00 -988.320880 0.1830 BFGS: 9 15:24:00 -988.339511 0.1570 BFGS: 10 15:24:00 -988.356510 0.1273 BFGS: 11 15:24:01 -988.370863 0.0947 BFGS: 12 15:24:01 -988.381325 0.0597 BFGS: 13 15:24:01 -988.387445 0.0222 BFGS: 14 15:24:01 -988.388966 0.0026 BFGS: 15 15:24:01 -988.388426 0.0012 BFGS: 16 15:24:01 -988.388974 0.0001 BFGS: 17 15:24:01 -988.388947 0.0000 BFGS: 18 15:24:01 -988.388912 0.0000 BFGS: 19 15:24:01 -988.388934 0.0000 BFGS: 20 15:24:02 -988.388930 0.0000 BFGS: 21 15:24:02 -988.388932 0.0000 BFGS: 22 15:24:02 -988.388932 0.0000 BFGS: 23 15:24:02 -988.388932 0.0000 BFGS: 24 15:24:02 -988.388932 0.0000 BFGS: 25 15:24:02 -988.388932 0.0000 BFGS: 26 15:24:02 -988.388932 0.0000 Minimization converged after 26 steps. Maximum force component: 2.41683378197753e-10 eV/Angstrom Maximum stress component: 3.590881761431947e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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 = [[1.25000000e-01 7.13096660e-01 5.36903340e-01] [3.75000000e-01 2.86903340e-01 3.69033403e-02] [8.75000000e-01 2.13096660e-01 9.63096660e-01] [6.25000000e-01 7.86903340e-01 4.63096660e-01] [5.36903340e-01 1.25000000e-01 7.13096660e-01] [3.69033403e-02 3.75000000e-01 2.86903340e-01] [9.63096660e-01 8.75000000e-01 2.13096660e-01] [4.63096660e-01 6.25000000e-01 7.86903340e-01] [7.13096660e-01 5.36903340e-01 1.25000000e-01] [2.86903340e-01 3.69033403e-02 3.75000000e-01] [2.13096660e-01 9.63096660e-01 8.75000000e-01] [7.86903340e-01 4.63096660e-01 6.25000000e-01] [4.63096660e-01 3.75000000e-01 7.13096660e-01] [3.69033403e-02 6.25000000e-01 2.13096660e-01] [9.63096660e-01 1.25000000e-01 2.86903340e-01] [5.36903340e-01 8.75000000e-01 7.86903340e-01] [8.75000000e-01 7.86903340e-01 5.36903340e-01] [1.25000000e-01 2.86903340e-01 9.63096660e-01] [6.25000000e-01 2.13096660e-01 3.69033403e-02] [3.75000000e-01 7.13096660e-01 4.63096660e-01] [2.86903340e-01 9.63096660e-01 1.25000000e-01] [7.86903340e-01 5.36903340e-01 8.75000000e-01] [7.13096660e-01 4.63096660e-01 3.75000000e-01] [2.13096660e-01 3.69033403e-02 6.25000000e-01] [8.75000000e-01 2.86903340e-01 4.63096660e-01] [6.25000000e-01 7.13096660e-01 9.63096660e-01] [1.25000000e-01 7.86903340e-01 3.69033403e-02] [3.75000000e-01 2.13096660e-01 5.36903340e-01] [4.63096660e-01 8.75000000e-01 2.86903340e-01] [9.63096660e-01 6.25000000e-01 7.13096660e-01] [3.69033403e-02 1.25000000e-01 7.86903340e-01] [5.36903340e-01 3.75000000e-01 2.13096660e-01] [2.86903340e-01 4.63096660e-01 8.75000000e-01] [7.13096660e-01 9.63096660e-01 6.25000000e-01] [7.86903340e-01 3.69033403e-02 1.25000000e-01] [2.13096660e-01 5.36903340e-01 3.75000000e-01] [3.75000000e-01 7.86903340e-01 9.63096660e-01] [1.25000000e-01 2.13096660e-01 4.63096660e-01] [6.25000000e-01 2.86903340e-01 5.36903340e-01] [8.75000000e-01 7.13096660e-01 3.69033403e-02] [9.63096660e-01 3.75000000e-01 7.86903340e-01] [4.63096660e-01 1.25000000e-01 2.13096660e-01] [5.36903340e-01 6.25000000e-01 2.86903340e-01] [3.69033403e-02 8.75000000e-01 7.13096660e-01] [7.86903340e-01 9.63096660e-01 3.75000000e-01] [2.13096660e-01 4.63096660e-01 1.25000000e-01] [2.86903340e-01 5.36903340e-01 6.25000000e-01] [7.13096660e-01 3.69033403e-02 8.75000000e-01] [3.75000000e-01 1.00000000e+00 2.50000000e-01] [1.25000000e-01 1.00000000e+00 7.50000000e-01] [6.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.75000000e-01 8.68719112e-17] [7.50000000e-01 1.25000000e-01 8.68719112e-17] [2.50000000e-01 6.25000000e-01 5.00000000e-01] [7.50000000e-01 8.75000000e-01 5.00000000e-01] [1.00000000e+00 2.50000000e-01 3.75000000e-01] [1.00000000e+00 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 8.75000000e-01] [7.50000000e-01 6.25000000e-01 1.73743822e-16] [7.50000000e-01 3.75000000e-01 5.00000000e-01] [2.50000000e-01 8.75000000e-01 1.73743822e-16] [2.50000000e-01 1.25000000e-01 5.00000000e-01] [1.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 1.00000000e+00 2.50000000e-01] [3.75000000e-01 5.00000000e-01 7.50000000e-01] [6.25000000e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 2.50000000e-01 8.75000000e-01] [5.00000000e-01 2.50000000e-01 1.25000000e-01] [1.00000000e+00 7.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 3.75000000e-01]] cellpar = Cell([[10.288019162505321, -1.0760113327938476e-31, -2.4224366007535064e-32], [-3.051014736521605e-32, 10.288019162505321, 3.492459693507166e-18], [2.5718657615007125e-32, 3.49245969350715e-18, 10.288019162505321]]) forces = [[-1.92894467e-22 -2.41683378e-10 2.41683378e-10] [ 3.12035166e-22 2.41683378e-10 2.41683378e-10] [ 2.66648233e-22 -2.41683378e-10 -2.41683378e-10] [ 1.02120600e-22 2.41683378e-10 -2.41683378e-10] [ 2.41683378e-10 -9.07739486e-23 -2.41683378e-10] [ 2.41683378e-10 -1.58854184e-22 2.41683378e-10] [-2.41683378e-10 1.47507451e-22 -2.41683378e-10] [-2.41683378e-10 -5.10602179e-23 2.41683378e-10] [-2.41683378e-10 2.41683378e-10 -4.53868513e-23] [ 2.41683378e-10 2.41683378e-10 -1.30487351e-22] [-2.41683378e-10 -2.41683378e-10 1.02120518e-22] [ 2.41683378e-10 -2.41683378e-10 -2.26935487e-23] [-2.41683378e-10 1.13467251e-22 -2.41683378e-10] [ 2.41683378e-10 -2.26935487e-23 -2.41683378e-10] [-2.41683378e-10 -5.10602179e-23 2.41683378e-10] [ 2.41683378e-10 -5.10602918e-22 2.41683378e-10] [-1.13467333e-22 2.41683378e-10 2.41683378e-10] [ 1.13467333e-22 2.41683378e-10 -2.41683378e-10] [-1.02120600e-22 -2.41683378e-10 2.41683378e-10] [ 5.10603000e-23 -2.41683378e-10 -2.41683378e-10] [ 2.41683378e-10 -2.41683378e-10 3.40401179e-23] [ 2.41683378e-10 2.41683378e-10 -3.06361718e-22] [-2.41683378e-10 -2.41683378e-10 -9.07739486e-23] [-2.41683378e-10 2.41683378e-10 -7.94270512e-23] [-7.94271333e-23 2.41683378e-10 -2.41683378e-10] [ 1.12560388e-43 -2.41683378e-10 -2.41683378e-10] [ 1.75874367e-22 2.41683378e-10 2.41683378e-10] [ 1.32091196e-42 -2.41683378e-10 2.41683378e-10] [-2.41683378e-10 6.80804820e-23 2.41683378e-10] [-2.41683378e-10 -5.67337487e-23 -2.41683378e-10] [ 2.41683378e-10 -2.49628051e-22 2.41683378e-10] [ 2.41683378e-10 -1.98567915e-22 -2.41683378e-10] [ 2.41683378e-10 -2.41683378e-10 2.83668251e-22] [-2.41683378e-10 -2.41683378e-10 1.13467251e-22] [ 2.41683378e-10 2.41683378e-10 -2.49628051e-22] [-2.41683378e-10 2.41683378e-10 1.13468154e-23] [-5.67336666e-23 2.41683378e-10 -2.41683378e-10] [-1.53180900e-22 -2.41683378e-10 -2.41683378e-10] [ 5.10603000e-23 2.41683378e-10 2.41683378e-10] [-3.40402000e-23 -2.41683378e-10 2.41683378e-10] [-2.41683378e-10 -3.29055184e-22 2.41683378e-10] [-2.41683378e-10 -8.20439235e-29 -2.41683378e-10] [ 2.41683378e-10 -2.60974784e-22 2.41683378e-10] [ 2.41683378e-10 3.97134846e-23 -2.41683378e-10] [ 2.41683378e-10 -2.41683378e-10 -1.81547815e-22] [-2.41683378e-10 -2.41683378e-10 -5.10603820e-23] [ 2.41683378e-10 2.41683378e-10 -2.72321518e-22] [-2.41683378e-10 2.41683378e-10 3.63095548e-22] [ 1.36160800e-22 9.07738666e-22 -7.16262541e-22] [-3.85788933e-22 8.16964799e-22 5.36133150e-22] [-2.72321600e-22 5.90030133e-22 -7.97108016e-22] [-1.13467333e-22 4.99256266e-22 2.53173987e-22] [ 9.92839166e-24 4.31175866e-22 9.07738666e-23] [ 1.11268904e-21 1.36160800e-22 4.53869333e-23] [-5.74428375e-23 2.26934666e-22 6.35417066e-22] [ 1.31905775e-22 1.13467333e-22 1.36160800e-22] [ 9.98512532e-22 -7.24772591e-22 -3.40402000e-22] [ 4.53869333e-23 2.88632529e-22 9.07738666e-23] [-1.36160800e-22 -5.00674608e-22 2.04241200e-22] [ 1.81547733e-22 3.11325996e-22 8.85045199e-22] [-9.94257507e-22 1.13467333e-22 -5.90030133e-22] [-6.87895708e-23 3.63095466e-22 -4.99256266e-22] [ 3.75151371e-22 -1.13467333e-21 4.53869333e-22] [-5.99958524e-22 1.58854267e-22 -1.08928640e-21] [ 4.99256266e-22 -4.53869333e-22 1.71619342e-22] [ 9.07738666e-22 -3.17708533e-22 3.43238683e-22] [-6.58110533e-22 -5.44643200e-22 -1.73037683e-22] [ 3.40402000e-22 -5.90030133e-22 -4.34721720e-22] [ 7.71577866e-22 9.99930874e-22 -3.85788933e-22] [-3.63095466e-22 2.25516325e-22 2.04241200e-22] [-6.35417066e-22 -8.43913291e-23 1.58854267e-22] [ 1.36160800e-22 -6.06341062e-22 4.08482400e-22]] stress = [ 3.59088176e-10 3.59088176e-10 3.59088176e-10 1.90758261e-27 9.49697697e-59 -8.65150724e-59] energy per atom = -13.727624049938107 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0