element(s): ['Si'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.7362', '0.76473335', '0.31636148', '0.12789779'] model name: SNAP_ZuoChenLi_2019_Si__MO_869330304805_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.88973335 0.88973335 0.88973335] [0.44136148 0.44136148 0.25289779]] spacegroup = 227 cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]] ========================================= Step Time Energy fmax BFGS: 0 15:04:36 -673.451980 1.152658 BFGS: 1 15:04:36 -674.449584 1.123201 BFGS: 2 15:04:37 -676.562292 1.024883 BFGS: 3 15:04:38 -677.894380 0.900850 BFGS: 4 15:04:38 -678.876973 0.747361 BFGS: 5 15:04:39 -679.739274 0.702858 BFGS: 6 15:04:40 -680.564407 0.728914 BFGS: 7 15:04:41 -681.383168 0.635490 BFGS: 8 15:04:42 -682.188183 0.352741 BFGS: 9 15:04:43 -682.526653 0.144106 BFGS: 10 15:04:44 -682.598715 0.091038 BFGS: 11 15:04:44 -682.611995 0.084946 BFGS: 12 15:04:45 -682.653385 0.055816 BFGS: 13 15:04:46 -682.666603 0.054705 BFGS: 14 15:04:47 -682.669832 0.059095 BFGS: 15 15:04:48 -682.670076 0.059381 BFGS: 16 15:04:49 -682.670476 0.059266 BFGS: 17 15:04:50 -682.671495 0.058222 BFGS: 18 15:04:51 -682.673933 0.054584 BFGS: 19 15:04:52 -682.678674 0.046077 BFGS: 20 15:04:52 -682.683597 0.036962 BFGS: 21 15:04:53 -682.688684 0.033291 BFGS: 22 15:04:54 -682.693434 0.026734 BFGS: 23 15:04:55 -682.697067 0.015960 BFGS: 24 15:04:56 -682.698427 0.002351 BFGS: 25 15:04:56 -682.698462 0.000838 BFGS: 26 15:04:57 -682.698470 0.000011 BFGS: 27 15:04:58 -682.698470 0.000001 BFGS: 28 15:04:58 -682.698470 0.000000 BFGS: 29 15:04:59 -682.698470 0.000000 Minimization converged after 29 steps. Maximum force component: 3.055842786975771e-09 eV/Angstrom Maximum stress component: 9.0526947815703e-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', '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', '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 = [[0.00000000e+00 3.72302721e-33 2.39531602e-33] [8.92347541e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.67719685e-33] [5.00000000e-01 2.09649607e-34 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [9.03422863e-01 9.03422863e-01 9.03422863e-01] [9.65771368e-02 5.96577137e-01 4.03422863e-01] [5.96577137e-01 4.03422863e-01 9.65771368e-02] [4.03422863e-01 9.65771368e-02 5.96577137e-01] [6.53422863e-01 1.53422863e-01 8.46577137e-01] [3.46577137e-01 3.46577137e-01 3.46577137e-01] [1.53422863e-01 8.46577137e-01 6.53422863e-01] [8.46577137e-01 6.53422863e-01 1.53422863e-01] [1.53422863e-01 6.53422863e-01 8.46577137e-01] [6.53422863e-01 8.46577137e-01 1.53422863e-01] [8.46577137e-01 1.53422863e-01 6.53422863e-01] [5.96577137e-01 9.65771368e-02 4.03422863e-01] [9.65771368e-02 4.03422863e-01 5.96577137e-01] [4.03422863e-01 5.96577137e-01 9.65771368e-02] [9.03422863e-01 4.03422863e-01 4.03422863e-01] [9.65771368e-02 9.65771368e-02 9.03422863e-01] [5.96577137e-01 9.03422863e-01 5.96577137e-01] [6.53422863e-01 6.53422863e-01 3.46577137e-01] [3.46577137e-01 8.46577137e-01 8.46577137e-01] [1.53422863e-01 3.46577137e-01 1.53422863e-01] [1.53422863e-01 1.53422863e-01 3.46577137e-01] [6.53422863e-01 3.46577137e-01 6.53422863e-01] [5.96577137e-01 5.96577137e-01 9.03422863e-01] [9.65771368e-02 9.03422863e-01 9.65771368e-02] [4.03422863e-01 9.03422863e-01 4.03422863e-01] [9.03422863e-01 9.65771368e-02 9.65771368e-02] [8.46577137e-01 3.46577137e-01 8.46577137e-01] [3.46577137e-01 6.53422863e-01 6.53422863e-01] [3.46577137e-01 1.53422863e-01 1.53422863e-01] [9.03422863e-01 5.96577137e-01 5.96577137e-01] [4.03422863e-01 4.03422863e-01 9.03422863e-01] [8.46577137e-01 8.46577137e-01 3.46577137e-01] [4.41718437e-01 4.41718437e-01 2.55542104e-01] [5.58281563e-01 5.82815629e-02 7.55542104e-01] [5.82815629e-02 9.41718437e-01 7.44457896e-01] [9.41718437e-01 5.58281563e-01 2.44457896e-01] [2.55542104e-01 4.41718437e-01 4.41718437e-01] [7.55542104e-01 5.58281563e-01 5.82815629e-02] [7.44457896e-01 5.82815629e-02 9.41718437e-01] [2.44457896e-01 9.41718437e-01 5.58281563e-01] [4.41718437e-01 2.55542104e-01 4.41718437e-01] [5.82815629e-02 7.55542104e-01 5.58281563e-01] [9.41718437e-01 7.44457896e-01 5.82815629e-02] [5.58281563e-01 2.44457896e-01 9.41718437e-01] [1.91718437e-01 6.91718437e-01 4.94457896e-01] [8.08281563e-01 8.08281563e-01 9.94457896e-01] [6.91718437e-01 3.08281563e-01 5.54210443e-03] [3.08281563e-01 1.91718437e-01 5.05542104e-01] [1.91718437e-01 5.05542104e-01 3.08281563e-01] [3.08281563e-01 5.54210443e-03 6.91718437e-01] [8.08281563e-01 9.94457896e-01 8.08281563e-01] [6.91718437e-01 4.94457896e-01 1.91718437e-01] [5.54210443e-03 6.91718437e-01 3.08281563e-01] [5.05542104e-01 3.08281563e-01 1.91718437e-01] [4.94457896e-01 1.91718437e-01 6.91718437e-01] [9.94457896e-01 8.08281563e-01 8.08281563e-01] [6.91718437e-01 1.91718437e-01 4.94457896e-01] [1.91718437e-01 3.08281563e-01 5.05542104e-01] [3.08281563e-01 6.91718437e-01 5.54210443e-03] [4.94457896e-01 6.91718437e-01 1.91718437e-01] [5.05542104e-01 1.91718437e-01 3.08281563e-01] [5.54210443e-03 3.08281563e-01 6.91718437e-01] [1.91718437e-01 4.94457896e-01 6.91718437e-01] [3.08281563e-01 5.05542104e-01 1.91718437e-01] [6.91718437e-01 5.54210443e-03 3.08281563e-01] [5.82815629e-02 5.58281563e-01 7.55542104e-01] [5.58281563e-01 9.41718437e-01 2.44457896e-01] [9.41718437e-01 5.82815629e-02 7.44457896e-01] [5.82815629e-02 7.44457896e-01 9.41718437e-01] [9.41718437e-01 2.44457896e-01 5.58281563e-01] [5.58281563e-01 7.55542104e-01 5.82815629e-02] [2.44457896e-01 5.58281563e-01 9.41718437e-01] [7.44457896e-01 9.41718437e-01 5.82815629e-02] [7.55542104e-01 5.82815629e-02 5.58281563e-01] [4.41718437e-01 9.41718437e-01 7.55542104e-01] [5.58281563e-01 5.58281563e-01 2.55542104e-01] [5.82815629e-02 4.41718437e-01 2.44457896e-01] [2.55542104e-01 9.41718437e-01 9.41718437e-01] [7.44457896e-01 5.58281563e-01 4.41718437e-01] [2.44457896e-01 4.41718437e-01 5.82815629e-02] [4.41718437e-01 7.55542104e-01 9.41718437e-01] [5.82815629e-02 2.55542104e-01 5.82815629e-02] [5.58281563e-01 7.44457896e-01 4.41718437e-01] [1.91718437e-01 1.91718437e-01 9.94457896e-01] [8.08281563e-01 3.08281563e-01 4.94457896e-01] [6.91718437e-01 8.08281563e-01 5.05542104e-01] [1.91718437e-01 5.54210443e-03 8.08281563e-01] [8.08281563e-01 4.94457896e-01 3.08281563e-01] [6.91718437e-01 9.94457896e-01 6.91718437e-01] [5.54210443e-03 1.91718437e-01 8.08281563e-01] [5.05542104e-01 8.08281563e-01 6.91718437e-01] [9.94457896e-01 3.08281563e-01 3.08281563e-01] [6.91718437e-01 6.91718437e-01 9.94457896e-01] [1.91718437e-01 8.08281563e-01 5.54210443e-03] [5.05542104e-01 6.91718437e-01 8.08281563e-01] [5.54210443e-03 8.08281563e-01 1.91718437e-01] [1.91718437e-01 9.94457896e-01 1.91718437e-01] [6.91718437e-01 5.05542104e-01 8.08281563e-01] [5.82815629e-02 5.82815629e-02 2.55542104e-01] [5.58281563e-01 4.41718437e-01 7.44457896e-01] [5.82815629e-02 2.44457896e-01 4.41718437e-01] [5.58281563e-01 2.55542104e-01 5.58281563e-01] [2.44457896e-01 5.82815629e-02 4.41718437e-01] [7.44457896e-01 4.41718437e-01 5.58281563e-01] [9.41718437e-01 4.41718437e-01 7.55542104e-01] [4.41718437e-01 5.58281563e-01 7.44457896e-01] [7.55542104e-01 4.41718437e-01 9.41718437e-01] [2.55542104e-01 5.58281563e-01 5.58281563e-01] [9.41718437e-01 2.55542104e-01 9.41718437e-01] [4.41718437e-01 7.44457896e-01 5.58281563e-01] [3.08281563e-01 8.08281563e-01 4.94457896e-01] [8.08281563e-01 1.91718437e-01 5.54210443e-03] [8.08281563e-01 5.54210443e-03 1.91718437e-01] [3.08281563e-01 9.94457896e-01 3.08281563e-01] [9.94457896e-01 1.91718437e-01 1.91718437e-01] [4.94457896e-01 8.08281563e-01 3.08281563e-01] [8.08281563e-01 6.91718437e-01 5.05542104e-01] [9.94457896e-01 6.91718437e-01 6.91718437e-01] [8.08281563e-01 5.05542104e-01 6.91718437e-01] [4.41718437e-01 5.82815629e-02 2.44457896e-01] [4.41718437e-01 2.44457896e-01 5.82815629e-02] [2.55542104e-01 5.82815629e-02 5.82815629e-02] [9.41718437e-01 9.41718437e-01 2.55542104e-01] [7.55542104e-01 9.41718437e-01 4.41718437e-01] [9.41718437e-01 7.55542104e-01 4.41718437e-01] [3.08281563e-01 3.08281563e-01 9.94457896e-01] [3.08281563e-01 4.94457896e-01 8.08281563e-01] [4.94457896e-01 3.08281563e-01 8.08281563e-01]] cellpar = Cell([[14.698276614778864, -6.318962518811423e-32, -3.4422890173975383e-32], [-7.893380446269001e-33, 14.698276614778864, 4.9585791054635426e-18], [-1.1987283924489346e-31, 4.958579105463649e-18, 14.698276614778864]]) forces = [[-2.11365288e-31 3.47242973e-31 -3.92535535e-31] [ 3.32145452e-31 -7.54876028e-32 1.50975206e-31] [ 7.54876028e-33 1.50975206e-32 -1.50975206e-31] [-1.05682644e-31 -2.71755370e-31 1.20780165e-31] [ 1.66072726e-31 2.64206610e-31 1.86831817e-31] [ 7.54876028e-33 -6.94485946e-31 -1.05682644e-31] [-3.77438014e-32 -1.09457024e-31 1.28328925e-31] [-3.01950411e-32 1.88719007e-31 -1.50975206e-31] [ 1.42963431e-09 1.42963431e-09 1.42963431e-09] [-1.42963431e-09 -1.42963431e-09 1.42963431e-09] [-1.42963431e-09 1.42963431e-09 -1.42963431e-09] [ 1.42963431e-09 -1.42963431e-09 -1.42963431e-09] [ 1.42963431e-09 1.42963431e-09 -1.42963431e-09] [-1.42963431e-09 -1.42963431e-09 -1.42963431e-09] [ 1.42963431e-09 -1.42963431e-09 1.42963431e-09] [-1.42963431e-09 1.42963431e-09 1.42963431e-09] [ 1.42963431e-09 1.42963431e-09 -1.42963431e-09] [ 1.42963431e-09 -1.42963431e-09 1.42963431e-09] [-1.42963431e-09 1.42963431e-09 1.42963431e-09] [-1.42963431e-09 -1.42963431e-09 1.42963431e-09] [-1.42963431e-09 1.42963431e-09 -1.42963431e-09] [ 1.42963431e-09 -1.42963431e-09 -1.42963431e-09] [ 1.42963431e-09 1.42963431e-09 1.42963431e-09] [-1.42963431e-09 -1.42963431e-09 1.42963431e-09] [-1.42963431e-09 1.42963431e-09 -1.42963431e-09] [ 1.42963431e-09 1.42963431e-09 -1.42963431e-09] [-1.42963431e-09 -1.42963431e-09 -1.42963431e-09] [ 1.42963431e-09 -1.42963431e-09 1.42963431e-09] [ 1.42963431e-09 1.42963431e-09 -1.42963431e-09] [ 1.42963431e-09 -1.42963431e-09 1.42963431e-09] [-1.42963431e-09 -1.42963431e-09 1.42963431e-09] [-1.42963431e-09 1.42963431e-09 -1.42963431e-09] [ 1.42963431e-09 1.42963431e-09 1.42963431e-09] [ 1.42963431e-09 -1.42963431e-09 -1.42963431e-09] [-1.42963431e-09 -1.42963431e-09 -1.42963431e-09] [-1.42963431e-09 1.42963431e-09 1.42963431e-09] [-1.42963431e-09 1.42963431e-09 1.42963431e-09] [ 1.42963431e-09 -1.42963431e-09 -1.42963431e-09] [ 1.42963431e-09 1.42963431e-09 1.42963431e-09] [-1.42963431e-09 -1.42963431e-09 -1.42963431e-09] [-3.05584279e-09 -3.05584279e-09 6.84247340e-10] [ 3.05584279e-09 3.05584279e-09 6.84247340e-10] [ 3.05584279e-09 -3.05584279e-09 -6.84247340e-10] [-3.05584279e-09 3.05584279e-09 -6.84247340e-10] [ 6.84247340e-10 -3.05584279e-09 -3.05584279e-09] [ 6.84247340e-10 3.05584279e-09 3.05584279e-09] [-6.84247340e-10 3.05584279e-09 -3.05584279e-09] [-6.84247340e-10 -3.05584279e-09 3.05584279e-09] [-3.05584279e-09 6.84247340e-10 -3.05584279e-09] [ 3.05584279e-09 6.84247340e-10 3.05584279e-09] [-3.05584279e-09 -6.84247340e-10 3.05584279e-09] [ 3.05584279e-09 -6.84247340e-10 -3.05584279e-09] [-3.05584279e-09 -3.05584279e-09 -6.84247340e-10] [ 3.05584279e-09 3.05584279e-09 -6.84247340e-10] [-3.05584279e-09 3.05584279e-09 6.84247340e-10] [ 3.05584279e-09 -3.05584279e-09 6.84247340e-10] [-3.05584279e-09 6.84247340e-10 3.05584279e-09] [ 3.05584279e-09 6.84247340e-10 -3.05584279e-09] [ 3.05584279e-09 -6.84247340e-10 3.05584279e-09] [-3.05584279e-09 -6.84247340e-10 -3.05584279e-09] [ 6.84247340e-10 -3.05584279e-09 3.05584279e-09] [ 6.84247340e-10 3.05584279e-09 -3.05584279e-09] [-6.84247340e-10 -3.05584279e-09 -3.05584279e-09] [-6.84247340e-10 3.05584279e-09 3.05584279e-09] [-3.05584279e-09 -3.05584279e-09 -6.84247340e-10] [-3.05584279e-09 3.05584279e-09 6.84247340e-10] [ 3.05584279e-09 -3.05584279e-09 6.84247340e-10] [-6.84247340e-10 -3.05584279e-09 -3.05584279e-09] [ 6.84247340e-10 -3.05584279e-09 3.05584279e-09] [ 6.84247340e-10 3.05584279e-09 -3.05584279e-09] [-3.05584279e-09 -6.84247340e-10 -3.05584279e-09] [ 3.05584279e-09 6.84247340e-10 -3.05584279e-09] [-3.05584279e-09 6.84247340e-10 3.05584279e-09] [ 3.05584279e-09 3.05584279e-09 6.84247340e-10] [ 3.05584279e-09 -3.05584279e-09 -6.84247340e-10] [-3.05584279e-09 3.05584279e-09 -6.84247340e-10] [ 3.05584279e-09 -6.84247340e-10 -3.05584279e-09] [-3.05584279e-09 -6.84247340e-10 3.05584279e-09] [ 3.05584279e-09 6.84247340e-10 3.05584279e-09] [-6.84247340e-10 3.05584279e-09 -3.05584279e-09] [-6.84247340e-10 -3.05584279e-09 3.05584279e-09] [ 6.84247340e-10 3.05584279e-09 3.05584279e-09] [-3.05584279e-09 -3.05584279e-09 6.84247340e-10] [ 3.05584279e-09 3.05584279e-09 6.84247340e-10] [ 3.05584279e-09 -3.05584279e-09 -6.84247340e-10] [ 6.84247340e-10 -3.05584279e-09 -3.05584279e-09] [-6.84247340e-10 3.05584279e-09 -3.05584279e-09] [-6.84247340e-10 -3.05584279e-09 3.05584279e-09] [-3.05584279e-09 6.84247340e-10 -3.05584279e-09] [ 3.05584279e-09 6.84247340e-10 3.05584279e-09] [ 3.05584279e-09 -6.84247340e-10 -3.05584279e-09] [-3.05584279e-09 -3.05584279e-09 -6.84247340e-10] [ 3.05584279e-09 3.05584279e-09 -6.84247340e-10] [-3.05584279e-09 3.05584279e-09 6.84247340e-10] [-3.05584279e-09 6.84247340e-10 3.05584279e-09] [ 3.05584279e-09 -6.84247340e-10 3.05584279e-09] [-3.05584279e-09 -6.84247340e-10 -3.05584279e-09] [ 6.84247340e-10 -3.05584279e-09 3.05584279e-09] [ 6.84247340e-10 3.05584279e-09 -3.05584279e-09] [-6.84247340e-10 3.05584279e-09 3.05584279e-09] [-3.05584279e-09 -3.05584279e-09 -6.84247340e-10] [-3.05584279e-09 3.05584279e-09 6.84247340e-10] [ 6.84247340e-10 -3.05584279e-09 3.05584279e-09] [ 6.84247340e-10 3.05584279e-09 -3.05584279e-09] [-3.05584279e-09 -6.84247340e-10 -3.05584279e-09] [-3.05584279e-09 6.84247340e-10 3.05584279e-09] [ 3.05584279e-09 3.05584279e-09 6.84247340e-10] [ 3.05584279e-09 -3.05584279e-09 -6.84247340e-10] [ 3.05584279e-09 -6.84247340e-10 -3.05584279e-09] [ 3.05584279e-09 6.84247340e-10 3.05584279e-09] [-6.84247340e-10 3.05584279e-09 -3.05584279e-09] [-6.84247340e-10 -3.05584279e-09 3.05584279e-09] [-3.05584279e-09 -3.05584279e-09 6.84247340e-10] [-3.05584279e-09 3.05584279e-09 -6.84247340e-10] [ 6.84247340e-10 -3.05584279e-09 -3.05584279e-09] [ 6.84247340e-10 3.05584279e-09 3.05584279e-09] [-3.05584279e-09 6.84247340e-10 -3.05584279e-09] [-3.05584279e-09 -6.84247340e-10 3.05584279e-09] [ 3.05584279e-09 3.05584279e-09 -6.84247340e-10] [ 3.05584279e-09 -3.05584279e-09 6.84247340e-10] [ 3.05584279e-09 6.84247340e-10 -3.05584279e-09] [ 3.05584279e-09 -6.84247340e-10 3.05584279e-09] [-6.84247340e-10 -3.05584279e-09 -3.05584279e-09] [-6.84247340e-10 3.05584279e-09 3.05584279e-09] [ 3.05584279e-09 -3.05584279e-09 6.84247340e-10] [-6.84247340e-10 -3.05584279e-09 -3.05584279e-09] [ 3.05584279e-09 6.84247340e-10 -3.05584279e-09] [-3.05584279e-09 3.05584279e-09 -6.84247340e-10] [-3.05584279e-09 -6.84247340e-10 3.05584279e-09] [ 6.84247340e-10 3.05584279e-09 3.05584279e-09] [-3.05584279e-09 -3.05584279e-09 6.84247340e-10] [ 6.84247340e-10 -3.05584279e-09 -3.05584279e-09] [-3.05584279e-09 6.84247340e-10 -3.05584279e-09] [ 3.05584279e-09 3.05584279e-09 -6.84247340e-10] [ 3.05584279e-09 -6.84247340e-10 3.05584279e-09] [-6.84247340e-10 3.05584279e-09 3.05584279e-09]] stress = [9.05269478e-11 9.05269478e-11 9.05269478e-11 6.91409867e-27 1.31588365e-58 3.46448591e-59] energy per atom = -1.856596847995126 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0