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_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_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 18:14:10 -1392.368399 1.276131 BFGS: 1 18:14:13 -1393.380730 0.990179 BFGS: 2 18:14:15 -1394.916864 0.252651 BFGS: 3 18:14:16 -1395.030583 0.019508 BFGS: 4 18:14:18 -1395.031145 0.009125 BFGS: 5 18:14:21 -1395.031180 0.008801 BFGS: 6 18:14:24 -1395.031173 0.006918 BFGS: 7 18:14:27 -1395.031098 0.004527 BFGS: 8 18:14:31 -1395.031207 0.005376 BFGS: 9 18:14:35 -1395.031347 0.004067 BFGS: 10 18:14:39 -1395.031319 0.001392 BFGS: 11 18:14:43 -1395.031419 0.000275 BFGS: 12 18:14:47 -1395.031394 0.000019 BFGS: 13 18:14:50 -1395.031341 0.000001 BFGS: 14 18:14:54 -1395.031383 0.000000 BFGS: 15 18:14:57 -1395.031366 0.000000 BFGS: 16 18:14:58 -1395.031375 0.000000 BFGS: 17 18:15:01 -1395.031372 0.000000 Minimization converged after 17 steps. Maximum force component: 3.466726602457803e-09 eV/Angstrom Maximum stress component: 5.313959912286716e-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 7.11692114e-01 5.38307886e-01] [3.75000000e-01 2.88307886e-01 3.83078862e-02] [8.75000000e-01 2.11692114e-01 9.61692114e-01] [6.25000000e-01 7.88307886e-01 4.61692114e-01] [5.38307886e-01 1.25000000e-01 7.11692114e-01] [3.83078862e-02 3.75000000e-01 2.88307886e-01] [9.61692114e-01 8.75000000e-01 2.11692114e-01] [4.61692114e-01 6.25000000e-01 7.88307886e-01] [7.11692114e-01 5.38307886e-01 1.25000000e-01] [2.88307886e-01 3.83078862e-02 3.75000000e-01] [2.11692114e-01 9.61692114e-01 8.75000000e-01] [7.88307886e-01 4.61692114e-01 6.25000000e-01] [4.61692114e-01 3.75000000e-01 7.11692114e-01] [3.83078862e-02 6.25000000e-01 2.11692114e-01] [9.61692114e-01 1.25000000e-01 2.88307886e-01] [5.38307886e-01 8.75000000e-01 7.88307886e-01] [8.75000000e-01 7.88307886e-01 5.38307886e-01] [1.25000000e-01 2.88307886e-01 9.61692114e-01] [6.25000000e-01 2.11692114e-01 3.83078862e-02] [3.75000000e-01 7.11692114e-01 4.61692114e-01] [2.88307886e-01 9.61692114e-01 1.25000000e-01] [7.88307886e-01 5.38307886e-01 8.75000000e-01] [7.11692114e-01 4.61692114e-01 3.75000000e-01] [2.11692114e-01 3.83078862e-02 6.25000000e-01] [8.75000000e-01 2.88307886e-01 4.61692114e-01] [6.25000000e-01 7.11692114e-01 9.61692114e-01] [1.25000000e-01 7.88307886e-01 3.83078862e-02] [3.75000000e-01 2.11692114e-01 5.38307886e-01] [4.61692114e-01 8.75000000e-01 2.88307886e-01] [9.61692114e-01 6.25000000e-01 7.11692114e-01] [3.83078862e-02 1.25000000e-01 7.88307886e-01] [5.38307886e-01 3.75000000e-01 2.11692114e-01] [2.88307886e-01 4.61692114e-01 8.75000000e-01] [7.11692114e-01 9.61692114e-01 6.25000000e-01] [7.88307886e-01 3.83078862e-02 1.25000000e-01] [2.11692114e-01 5.38307886e-01 3.75000000e-01] [3.75000000e-01 7.88307886e-01 9.61692114e-01] [1.25000000e-01 2.11692114e-01 4.61692114e-01] [6.25000000e-01 2.88307886e-01 5.38307886e-01] [8.75000000e-01 7.11692114e-01 3.83078862e-02] [9.61692114e-01 3.75000000e-01 7.88307886e-01] [4.61692114e-01 1.25000000e-01 2.11692114e-01] [5.38307886e-01 6.25000000e-01 2.88307886e-01] [3.83078862e-02 8.75000000e-01 7.11692114e-01] [7.88307886e-01 9.61692114e-01 3.75000000e-01] [2.11692114e-01 4.61692114e-01 1.25000000e-01] [2.88307886e-01 5.38307886e-01 6.25000000e-01] [7.11692114e-01 3.83078862e-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([[10.21397994919705, -1.8097823899594035e-32, 5.157636403092798e-32], [-5.228924806290729e-32, 10.21397994919705, -1.7942360333128071e-19], [7.004496440646735e-32, -1.7942360333127838e-19, 10.21397994919705]]) forces = [[ 4.50602997e-22 -3.46672660e-09 3.46672660e-09] [ 4.87214490e-22 3.46672660e-09 3.46672660e-09] [-1.07018212e-22 -3.46672660e-09 -3.46672660e-09] [-1.23915824e-22 3.46672660e-09 -3.46672660e-09] [ 3.46672660e-09 -1.29548301e-22 -3.46672660e-09] [ 3.46672660e-09 -2.14036484e-22 3.46672660e-09] [-3.46672660e-09 -1.80241138e-22 -3.46672660e-09] [-3.46672660e-09 9.57530759e-23 3.46672660e-09] [-3.46672660e-09 3.46672660e-09 5.63253137e-23] [ 3.46672660e-09 3.46672660e-09 1.43629644e-22] [-3.46672660e-09 -3.46672660e-09 3.94278231e-23] [ 3.46672660e-09 -3.46672660e-09 1.01385735e-22] [-3.46672660e-09 1.46446035e-22 -3.46672660e-09] [ 3.46672660e-09 -1.97138202e-23 -3.46672660e-09] [-3.46672660e-09 -9.15293427e-24 3.46672660e-09] [ 3.46672660e-09 -3.04157084e-22 3.46672660e-09] [-2.81626873e-22 3.46672660e-09 3.46672660e-09] [-1.46445974e-22 3.46672660e-09 -3.46672660e-09] [ 5.06928371e-22 -3.46672660e-09 3.46672660e-09] [-6.89985839e-23 -3.46672660e-09 -3.46672660e-09] [ 3.46672660e-09 -3.46672660e-09 1.46446035e-22] [ 3.46672660e-09 3.46672660e-09 5.56212465e-23] [-3.46672660e-09 -3.46672660e-09 1.63343647e-22] [-3.46672660e-09 3.46672660e-09 -2.25302107e-23] [ 1.01385674e-22 3.46672660e-09 -3.46672660e-09] [ 1.12650749e-23 -3.46672660e-09 -3.46672660e-09] [-5.49172402e-23 3.46672660e-09 3.46672660e-09] [ 1.12650749e-23 -3.46672660e-09 3.46672660e-09] [-3.46672660e-09 4.22439701e-23 3.46672660e-09] [-3.46672660e-09 5.63254355e-23 -3.46672660e-09] [ 3.46672660e-09 1.12650140e-23 3.46672660e-09] [ 3.46672660e-09 9.15293427e-24 -3.46672660e-09] [ 3.46672660e-09 -3.46672660e-09 -2.25300889e-23] [-3.46672660e-09 -3.46672660e-09 7.67433838e-23] [ 3.46672660e-09 3.46672660e-09 9.01205385e-23] [-3.46672660e-09 3.46672660e-09 -1.12651358e-23] [-4.50602997e-23 3.46672660e-09 -3.46672660e-09] [ 9.85694056e-23 -3.46672660e-09 -3.46672660e-09] [-8.44880619e-23 3.46672660e-09 3.46672660e-09] [ 1.12650749e-23 -3.46672660e-09 3.46672660e-09] [-3.46672660e-09 -5.63259836e-24 3.46672660e-09] [-3.46672660e-09 5.63254355e-23 -3.46672660e-09] [ 3.46672660e-09 9.01205385e-23 3.46672660e-09] [ 3.46672660e-09 1.29548422e-22 -3.46672660e-09] [ 3.46672660e-09 -3.46672660e-09 3.37952857e-23] [-3.46672660e-09 -3.46672660e-09 3.66115544e-23] [ 3.46672660e-09 3.46672660e-09 -2.25302107e-23] [-3.46672660e-09 3.46672660e-09 3.37951639e-23] [-5.63253746e-23 -1.80241199e-22 1.12650749e-21] [-1.35180899e-22 8.11085394e-22 -1.08707973e-21] [-2.25301498e-22 9.91326593e-22 6.12538449e-23] [-1.12650749e-23 2.70361798e-22 3.73155607e-23] [ 1.32857477e-21 1.01385674e-22 -1.78098871e-42] [-1.13425223e-21 6.75904495e-23 7.20964795e-22] [ 2.49943850e-22 -1.46445974e-22 1.53205019e-21] [ 5.63253746e-24 1.46445974e-22 4.50602997e-22] [ 9.01205994e-23 3.60482397e-22 1.23915824e-22] [ 9.01205994e-22 2.40790976e-22 2.25301498e-23] [ 9.01205994e-22 -6.33660464e-22 -1.57711049e-22] [ 2.70361798e-22 2.18260827e-23 1.12650749e-22] [-1.17720033e-21 2.14036424e-22 9.91326593e-22] [-3.97797958e-22 -1.35180899e-22 -5.40723596e-22] [ 2.04179483e-23 -1.01385674e-22 -1.53205019e-21] [-1.57006982e-22 2.36566573e-22 7.20964795e-22] [ 1.46445974e-22 -5.40723596e-22 -4.50602997e-23] [-2.25301498e-23 -8.11085394e-22 1.18987354e-22] [-4.50602997e-23 -2.07277379e-21 -1.74608661e-22] [ 3.26687173e-22 2.61349738e-21 -1.11876275e-21] [-9.01205994e-22 2.81626873e-24 -6.75904495e-23] [-6.30844196e-22 -1.80241199e-22 -1.68976124e-22] [ 1.17156779e-21 -3.82308480e-22 1.80241199e-22] [-2.16289438e-21 -8.71635172e-22 -1.12650749e-22]] stress = [-5.31395991e-10 -5.31395991e-10 -5.31395991e-10 -1.72552033e-28 4.12961074e-29 -4.50614233e-46] energy per atom = -19.375435723277988 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0