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 16:01:07 -673.451980 1.152658 BFGS: 1 16:01:08 -674.449584 1.123201 BFGS: 2 16:01:08 -676.562292 1.024883 BFGS: 3 16:01:09 -677.894380 0.900850 BFGS: 4 16:01:09 -678.876973 0.747361 BFGS: 5 16:01:10 -679.739274 0.702858 BFGS: 6 16:01:11 -680.564407 0.728914 BFGS: 7 16:01:12 -681.383168 0.635490 BFGS: 8 16:01:12 -682.188183 0.352741 BFGS: 9 16:01:13 -682.526653 0.144106 BFGS: 10 16:01:14 -682.598715 0.091038 BFGS: 11 16:01:14 -682.611995 0.084946 BFGS: 12 16:01:14 -682.653385 0.055816 BFGS: 13 16:01:15 -682.666603 0.054705 BFGS: 14 16:01:15 -682.669832 0.059095 BFGS: 15 16:01:15 -682.670076 0.059381 BFGS: 16 16:01:15 -682.670476 0.059266 BFGS: 17 16:01:15 -682.671495 0.058222 BFGS: 18 16:01:16 -682.673933 0.054584 BFGS: 19 16:01:16 -682.678674 0.046077 BFGS: 20 16:01:16 -682.683597 0.036962 BFGS: 21 16:01:16 -682.688684 0.033291 BFGS: 22 16:01:17 -682.693434 0.026734 BFGS: 23 16:01:17 -682.697067 0.015960 BFGS: 24 16:01:17 -682.698427 0.002351 BFGS: 25 16:01:17 -682.698462 0.000838 BFGS: 26 16:01:18 -682.698470 0.000011 BFGS: 27 16:01:18 -682.698470 0.000001 BFGS: 28 16:01:18 -682.698470 0.000000 BFGS: 29 16:01:19 -682.698470 0.000000 Minimization converged after 29 steps. Maximum force component: 3.05584635981947e-09 eV/Angstrom Maximum stress component: 9.052659874327003e-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 = [[3.01733852e-33 3.21149346e-33 1.36750162e-32] [3.08090016e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.91427265e-33] [5.00000000e-01 5.31985877e-33 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([[14.69827661477886, -1.4496558579420227e-33, 1.6593214326688985e-32], [-1.6714281517255562e-32, 14.69827661477886, -5.380998468404091e-18], [-5.787511628113281e-33, -5.380998468404113e-18, 14.69827661477886]]) forces = [[-9.81338837e-32 3.77438014e-33 6.03900823e-32] [ 3.17047932e-31 -6.03900823e-32 1.28328925e-31] [-2.11365288e-31 1.35877685e-31 -9.05851234e-32] [ 1.20780165e-31 -5.28413220e-32 9.81338837e-32] [ 1.60936030e-63 -1.41916693e-30 1.13231404e-32] [ 6.79388426e-32 6.79388426e-31 -1.50975206e-31] [-2.11365288e-31 6.34095864e-31 8.30363631e-32] [-9.05851234e-32 5.43510740e-31 -6.03900823e-32] [ 1.42963102e-09 1.42963102e-09 1.42963102e-09] [-1.42963102e-09 -1.42963102e-09 1.42963102e-09] [-1.42963102e-09 1.42963102e-09 -1.42963102e-09] [ 1.42963102e-09 -1.42963102e-09 -1.42963102e-09] [ 1.42963102e-09 1.42963102e-09 -1.42963102e-09] [-1.42963102e-09 -1.42963102e-09 -1.42963102e-09] [ 1.42963102e-09 -1.42963102e-09 1.42963102e-09] [-1.42963102e-09 1.42963102e-09 1.42963102e-09] [ 1.42963102e-09 1.42963102e-09 -1.42963102e-09] [ 1.42963102e-09 -1.42963102e-09 1.42963102e-09] [-1.42963102e-09 1.42963102e-09 1.42963102e-09] [-1.42963102e-09 -1.42963102e-09 1.42963102e-09] [-1.42963102e-09 1.42963102e-09 -1.42963102e-09] [ 1.42963102e-09 -1.42963102e-09 -1.42963102e-09] [ 1.42963102e-09 1.42963102e-09 1.42963102e-09] [-1.42963102e-09 -1.42963102e-09 1.42963102e-09] [-1.42963102e-09 1.42963102e-09 -1.42963102e-09] [ 1.42963102e-09 1.42963102e-09 -1.42963102e-09] [-1.42963102e-09 -1.42963102e-09 -1.42963102e-09] [ 1.42963102e-09 -1.42963102e-09 1.42963102e-09] [ 1.42963102e-09 1.42963102e-09 -1.42963102e-09] [ 1.42963102e-09 -1.42963102e-09 1.42963102e-09] [-1.42963102e-09 -1.42963102e-09 1.42963102e-09] [-1.42963102e-09 1.42963102e-09 -1.42963102e-09] [ 1.42963102e-09 1.42963102e-09 1.42963102e-09] [ 1.42963102e-09 -1.42963102e-09 -1.42963102e-09] [-1.42963102e-09 -1.42963102e-09 -1.42963102e-09] [-1.42963102e-09 1.42963102e-09 1.42963102e-09] [-1.42963102e-09 1.42963102e-09 1.42963102e-09] [ 1.42963102e-09 -1.42963102e-09 -1.42963102e-09] [ 1.42963102e-09 1.42963102e-09 1.42963102e-09] [-1.42963102e-09 -1.42963102e-09 -1.42963102e-09] [-3.05584636e-09 -3.05584636e-09 6.84253694e-10] [ 3.05584636e-09 3.05584636e-09 6.84253694e-10] [ 3.05584636e-09 -3.05584636e-09 -6.84253694e-10] [-3.05584636e-09 3.05584636e-09 -6.84253694e-10] [ 6.84253694e-10 -3.05584636e-09 -3.05584636e-09] [ 6.84253694e-10 3.05584636e-09 3.05584636e-09] [-6.84253694e-10 3.05584636e-09 -3.05584636e-09] [-6.84253694e-10 -3.05584636e-09 3.05584636e-09] [-3.05584636e-09 6.84253694e-10 -3.05584636e-09] [ 3.05584636e-09 6.84253694e-10 3.05584636e-09] [-3.05584636e-09 -6.84253694e-10 3.05584636e-09] [ 3.05584636e-09 -6.84253694e-10 -3.05584636e-09] [-3.05584636e-09 -3.05584636e-09 -6.84253694e-10] [ 3.05584636e-09 3.05584636e-09 -6.84253694e-10] [-3.05584636e-09 3.05584636e-09 6.84253694e-10] [ 3.05584636e-09 -3.05584636e-09 6.84253694e-10] [-3.05584636e-09 6.84253694e-10 3.05584636e-09] [ 3.05584636e-09 6.84253694e-10 -3.05584636e-09] [ 3.05584636e-09 -6.84253694e-10 3.05584636e-09] [-3.05584636e-09 -6.84253694e-10 -3.05584636e-09] [ 6.84253694e-10 -3.05584636e-09 3.05584636e-09] [ 6.84253694e-10 3.05584636e-09 -3.05584636e-09] [-6.84253694e-10 -3.05584636e-09 -3.05584636e-09] [-6.84253694e-10 3.05584636e-09 3.05584636e-09] [-3.05584636e-09 -3.05584636e-09 -6.84253694e-10] [-3.05584636e-09 3.05584636e-09 6.84253694e-10] [ 3.05584636e-09 -3.05584636e-09 6.84253694e-10] [-6.84253694e-10 -3.05584636e-09 -3.05584636e-09] [ 6.84253694e-10 -3.05584636e-09 3.05584636e-09] [ 6.84253694e-10 3.05584636e-09 -3.05584636e-09] [-3.05584636e-09 -6.84253694e-10 -3.05584636e-09] [ 3.05584636e-09 6.84253694e-10 -3.05584636e-09] [-3.05584636e-09 6.84253694e-10 3.05584636e-09] [ 3.05584636e-09 3.05584636e-09 6.84253694e-10] [ 3.05584636e-09 -3.05584636e-09 -6.84253694e-10] [-3.05584636e-09 3.05584636e-09 -6.84253694e-10] [ 3.05584636e-09 -6.84253694e-10 -3.05584636e-09] [-3.05584636e-09 -6.84253694e-10 3.05584636e-09] [ 3.05584636e-09 6.84253694e-10 3.05584636e-09] [-6.84253694e-10 3.05584636e-09 -3.05584636e-09] [-6.84253694e-10 -3.05584636e-09 3.05584636e-09] [ 6.84253694e-10 3.05584636e-09 3.05584636e-09] [-3.05584636e-09 -3.05584636e-09 6.84253694e-10] [ 3.05584636e-09 3.05584636e-09 6.84253694e-10] [ 3.05584636e-09 -3.05584636e-09 -6.84253694e-10] [ 6.84253694e-10 -3.05584636e-09 -3.05584636e-09] [-6.84253694e-10 3.05584636e-09 -3.05584636e-09] [-6.84253694e-10 -3.05584636e-09 3.05584636e-09] [-3.05584636e-09 6.84253694e-10 -3.05584636e-09] [ 3.05584636e-09 6.84253694e-10 3.05584636e-09] [ 3.05584636e-09 -6.84253694e-10 -3.05584636e-09] [-3.05584636e-09 -3.05584636e-09 -6.84253694e-10] [ 3.05584636e-09 3.05584636e-09 -6.84253694e-10] [-3.05584636e-09 3.05584636e-09 6.84253694e-10] [-3.05584636e-09 6.84253694e-10 3.05584636e-09] [ 3.05584636e-09 -6.84253694e-10 3.05584636e-09] [-3.05584636e-09 -6.84253694e-10 -3.05584636e-09] [ 6.84253694e-10 -3.05584636e-09 3.05584636e-09] [ 6.84253694e-10 3.05584636e-09 -3.05584636e-09] [-6.84253694e-10 3.05584636e-09 3.05584636e-09] [-3.05584636e-09 -3.05584636e-09 -6.84253694e-10] [-3.05584636e-09 3.05584636e-09 6.84253694e-10] [ 6.84253694e-10 -3.05584636e-09 3.05584636e-09] [ 6.84253694e-10 3.05584636e-09 -3.05584636e-09] [-3.05584636e-09 -6.84253694e-10 -3.05584636e-09] [-3.05584636e-09 6.84253694e-10 3.05584636e-09] [ 3.05584636e-09 3.05584636e-09 6.84253694e-10] [ 3.05584636e-09 -3.05584636e-09 -6.84253694e-10] [ 3.05584636e-09 -6.84253694e-10 -3.05584636e-09] [ 3.05584636e-09 6.84253694e-10 3.05584636e-09] [-6.84253694e-10 3.05584636e-09 -3.05584636e-09] [-6.84253694e-10 -3.05584636e-09 3.05584636e-09] [-3.05584636e-09 -3.05584636e-09 6.84253694e-10] [-3.05584636e-09 3.05584636e-09 -6.84253694e-10] [ 6.84253694e-10 -3.05584636e-09 -3.05584636e-09] [ 6.84253694e-10 3.05584636e-09 3.05584636e-09] [-3.05584636e-09 6.84253694e-10 -3.05584636e-09] [-3.05584636e-09 -6.84253694e-10 3.05584636e-09] [ 3.05584636e-09 3.05584636e-09 -6.84253694e-10] [ 3.05584636e-09 -3.05584636e-09 6.84253694e-10] [ 3.05584636e-09 6.84253694e-10 -3.05584636e-09] [ 3.05584636e-09 -6.84253694e-10 3.05584636e-09] [-6.84253694e-10 -3.05584636e-09 -3.05584636e-09] [-6.84253694e-10 3.05584636e-09 3.05584636e-09] [ 3.05584636e-09 -3.05584636e-09 6.84253694e-10] [-6.84253694e-10 -3.05584636e-09 -3.05584636e-09] [ 3.05584636e-09 6.84253694e-10 -3.05584636e-09] [-3.05584636e-09 3.05584636e-09 -6.84253694e-10] [-3.05584636e-09 -6.84253694e-10 3.05584636e-09] [ 6.84253694e-10 3.05584636e-09 3.05584636e-09] [-3.05584636e-09 -3.05584636e-09 6.84253694e-10] [ 6.84253694e-10 -3.05584636e-09 -3.05584636e-09] [-3.05584636e-09 6.84253694e-10 -3.05584636e-09] [ 3.05584636e-09 3.05584636e-09 -6.84253694e-10] [ 3.05584636e-09 -6.84253694e-10 3.05584636e-09] [-6.84253694e-10 3.05584636e-09 3.05584636e-09]] stress = [9.05265987e-11 9.05265987e-11 9.05265987e-11 2.80585394e-26 3.04289071e-34 8.32589374e-50] energy per atom = -1.8565968479951227 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0