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 15:25:53 -1392.368399 1.2761 BFGS: 1 15:25:54 -1393.380730 0.9902 BFGS: 2 15:25:54 -1394.916864 0.2527 BFGS: 3 15:25:54 -1395.030583 0.0195 BFGS: 4 15:25:54 -1395.031145 0.0091 BFGS: 5 15:25:55 -1395.031180 0.0088 BFGS: 6 15:25:55 -1395.031173 0.0069 BFGS: 7 15:25:55 -1395.031098 0.0045 BFGS: 8 15:25:55 -1395.031207 0.0054 BFGS: 9 15:25:55 -1395.031347 0.0041 BFGS: 10 15:25:56 -1395.031319 0.0014 BFGS: 11 15:25:56 -1395.031419 0.0003 BFGS: 12 15:25:56 -1395.031394 0.0000 BFGS: 13 15:25:56 -1395.031341 0.0000 BFGS: 14 15:25:56 -1395.031383 0.0000 BFGS: 15 15:25:56 -1395.031366 0.0000 BFGS: 16 15:25:57 -1395.031375 0.0000 BFGS: 17 15:25:57 -1395.031372 0.0000 Minimization converged after 17 steps. Maximum force component: 3.466722734642346e-09 eV/Angstrom Maximum stress component: 5.313964978689273e-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([[10.213979949197048, -2.1701058348546652e-32, -5.596373410499766e-32], [-1.2834663038691679e-33, 10.213979949197048, -2.714432898653309e-19], [2.4351340634248465e-33, -2.7144328986533605e-19, 10.213979949197048]]) forces = [[ 3.37952248e-22 -3.46672273e-09 3.46672273e-09] [ 4.50602997e-23 3.46672273e-09 3.46672273e-09] [-3.15422098e-22 -3.46672273e-09 -3.46672273e-09] [-2.81626873e-22 3.46672273e-09 -3.46672273e-09] [ 3.46672273e-09 1.21099648e-22 -3.46672273e-09] [ 3.46672273e-09 -9.21304554e-29 3.46672273e-09] [-3.46672273e-09 -1.23915732e-22 -3.46672273e-09] [-3.46672273e-09 5.35090137e-23 3.46672273e-09] [-3.46672273e-09 3.46672273e-09 1.23915732e-22] [ 3.46672273e-09 3.46672273e-09 2.81625952e-23] [-3.46672273e-09 -3.46672273e-09 6.75905417e-23] [ 3.46672273e-09 -3.46672273e-09 5.63254667e-23] [-3.46672273e-09 1.46446066e-22 -3.46672273e-09] [ 3.46672273e-09 5.63254667e-23 -3.46672273e-09] [-3.46672273e-09 5.77334168e-23 3.46672273e-09] [ 3.46672273e-09 -7.09699812e-22 3.46672273e-09] [ 1.57711049e-22 3.46672273e-09 3.46672273e-09] [-3.04157023e-22 3.46672273e-09 -3.46672273e-09] [ 2.81626873e-22 -3.46672273e-09 3.46672273e-09] [-2.99932620e-22 -3.46672273e-09 -3.46672273e-09] [ 3.46672273e-09 -3.46672273e-09 3.37953169e-23] [ 3.46672273e-09 3.46672273e-09 -3.23166929e-22] [-3.46672273e-09 -3.46672273e-09 -4.78764763e-23] [-3.46672273e-09 3.46672273e-09 4.50602076e-23] [ 3.37952248e-23 3.46672273e-09 -3.46672273e-09] [-1.12650749e-23 -3.46672273e-09 -3.46672273e-09] [ 8.58961963e-23 3.46672273e-09 3.46672273e-09] [-7.88555244e-23 -3.46672273e-09 3.46672273e-09] [-3.46672273e-09 -1.01385766e-22 3.46672273e-09] [-3.46672273e-09 -3.37951326e-23 -3.46672273e-09] [ 3.46672273e-09 -3.37953169e-23 3.46672273e-09] [ 3.46672273e-09 3.23871825e-23 -3.46672273e-09] [ 3.46672273e-09 -3.46672273e-09 9.01206915e-23] [-3.46672273e-09 -3.46672273e-09 -7.39269620e-23] [ 3.46672273e-09 3.46672273e-09 -8.16718853e-23] [-3.46672273e-09 3.46672273e-09 1.12649828e-23] [ 4.50602997e-23 3.46672273e-09 -3.46672273e-09] [ 2.25301498e-23 -3.46672273e-09 -3.46672273e-09] [-5.63253746e-23 3.46672273e-09 3.46672273e-09] [ 1.01385674e-22 -3.46672273e-09 3.46672273e-09] [-3.46672273e-09 -3.09790482e-23 3.46672273e-09] [-3.46672273e-09 -2.25300577e-23 -3.46672273e-09] [ 3.46672273e-09 5.63252825e-23 3.46672273e-09] [ 3.46672273e-09 1.26732185e-22 -3.46672273e-09] [ 3.46672273e-09 -3.46672273e-09 1.12651671e-23] [-3.46672273e-09 -3.46672273e-09 -7.32228949e-23] [ 3.46672273e-09 3.46672273e-09 1.07018120e-22] [-3.46672273e-09 3.46672273e-09 -5.63254667e-23] [ 6.75904495e-22 8.11085394e-22 -1.08919193e-21] [-9.01205994e-23 -2.70361798e-22 -2.33046237e-22] [-3.26687173e-22 -3.60482397e-22 -5.85079829e-22] [-5.40723596e-22 -9.01205994e-23 -1.95026610e-22] [-1.06947805e-21 -1.46445974e-22 9.01205994e-23] [ 1.05610077e-23 2.81626873e-22 -3.60482397e-22] [-4.38633855e-22 -5.63253746e-23 -1.17156779e-21] [-1.40813437e-23 3.26687173e-22 7.20964795e-22] [ 8.11085394e-22 -1.87422684e-21 2.02771349e-22] [-4.50602997e-22 -8.55441627e-22 1.23915824e-22] [-3.60482397e-22 3.79492211e-22 -1.23915824e-22] [-1.80241199e-22 -2.59800790e-22 1.46445974e-22] [ 8.25166738e-22 1.01385674e-22 7.20964795e-22] [-4.61164005e-22 1.68976124e-22 2.16289438e-21] [-1.19691421e-23 -1.91506274e-22 2.70361798e-22] [ 2.58392656e-22 1.12650749e-23 -9.01205994e-23] [ 2.70361798e-22 6.30844196e-22 2.78106537e-22] [ 1.12650749e-23 1.80241199e-22 1.34476832e-22] [-3.60482397e-22 1.35180899e-21 -3.97797958e-22] [ 2.47831648e-22 9.01205994e-23 1.18635320e-21] [ 1.80241199e-22 1.61231385e-22 -1.91506274e-22] [ 6.30844196e-22 8.82900247e-22 4.50602997e-23] [ 1.80241199e-22 3.49921390e-22 -5.63253746e-23] [ 6.30844196e-22 -2.26005566e-22 1.91506274e-22]] stress = [-5.31396498e-10 -5.31396498e-10 -5.31396498e-10 -4.56134609e-26 -2.06480537e-29 2.79847633e-45] energy per atom = -19.375435723278102 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0