element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC48_64_cdef_g Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0872', '1.1380403', '0.99722687', '0.80695955', '0.38246013', '0.33281708', '0.38665552', '0.67313992', '0.13368165', '0.59041421'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.80695955 0. 0. ] [0.25 0.38246013 0.25 ] [0. 0.33281708 0.38665552] [0.67313992 0.13368165 0.59041421]] spacegroup = 64 cell = [[9.0872, 0, 0], [0, 10.3416, 0], [0, 0, 9.062]] ========================================= Step Time Energy fmax BFGS: 0 09:52:30 -316.614977 0.8566 BFGS: 1 09:52:30 -316.866541 0.6677 BFGS: 2 09:52:30 -317.156792 0.6850 BFGS: 3 09:52:30 -317.338589 0.6939 BFGS: 4 09:52:30 -317.498495 0.3952 BFGS: 5 09:52:30 -317.565208 0.4544 BFGS: 6 09:52:30 -317.629287 0.4427 BFGS: 7 09:52:30 -317.684571 0.3090 BFGS: 8 09:52:30 -317.718851 0.1925 BFGS: 9 09:52:30 -317.731504 0.1892 BFGS: 10 09:52:30 -317.739343 0.2081 BFGS: 11 09:52:30 -317.752991 0.2157 BFGS: 12 09:52:30 -317.773133 0.2556 BFGS: 13 09:52:30 -317.790053 0.1824 BFGS: 14 09:52:30 -317.797334 0.1255 BFGS: 15 09:52:30 -317.800218 0.1246 BFGS: 16 09:52:30 -317.803617 0.1213 BFGS: 17 09:52:30 -317.810355 0.1611 BFGS: 18 09:52:30 -317.820101 0.1883 BFGS: 19 09:52:30 -317.828670 0.1287 BFGS: 20 09:52:30 -317.831969 0.0644 BFGS: 21 09:52:30 -317.832678 0.0628 BFGS: 22 09:52:30 -317.833254 0.0611 BFGS: 23 09:52:30 -317.834514 0.0561 BFGS: 24 09:52:30 -317.836267 0.0681 BFGS: 25 09:52:30 -317.837779 0.0473 BFGS: 26 09:52:30 -317.838313 0.0193 BFGS: 27 09:52:30 -317.838386 0.0190 BFGS: 28 09:52:30 -317.838407 0.0194 BFGS: 29 09:52:30 -317.838462 0.0202 BFGS: 30 09:52:30 -317.838588 0.0216 BFGS: 31 09:52:30 -317.838901 0.0265 BFGS: 32 09:52:30 -317.839543 0.0378 BFGS: 33 09:52:30 -317.840456 0.0401 BFGS: 34 09:52:30 -317.841251 0.0286 BFGS: 35 09:52:30 -317.841626 0.0086 BFGS: 36 09:52:30 -317.841667 0.0014 BFGS: 37 09:52:30 -317.841670 0.0004 BFGS: 38 09:52:30 -317.841670 0.0004 BFGS: 39 09:52:30 -317.841670 0.0004 BFGS: 40 09:52:30 -317.841670 0.0004 BFGS: 41 09:52:30 -317.841670 0.0004 BFGS: 42 09:52:30 -317.841670 0.0003 BFGS: 43 09:52:30 -317.841670 0.0004 BFGS: 44 09:52:30 -317.841671 0.0004 BFGS: 45 09:52:30 -317.841671 0.0002 BFGS: 46 09:52:30 -317.841671 0.0000 BFGS: 47 09:52:30 -317.841671 0.0000 BFGS: 48 09:52:30 -317.841671 0.0000 BFGS: 49 09:52:30 -317.841671 0.0000 BFGS: 50 09:52:30 -317.841671 0.0000 Minimization converged after 50 steps. Maximum force component: 1.7290169496879742e-09 eV/Angstrom Maximum stress component: 2.5287751365674672e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 2.12969704e-35] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 9.58786431e-36] [7.92771745e-01 8.58840431e-17 1.72678279e-36] [2.07228255e-01 5.00000000e-01 5.00000000e-01] [2.92771745e-01 5.00000000e-01 1.53255072e-36] [7.07228255e-01 8.58840431e-17 5.00000000e-01] [2.07228255e-01 8.58840431e-17 4.93328851e-37] [7.92771745e-01 5.00000000e-01 5.00000000e-01] [7.07228255e-01 5.00000000e-01 0.00000000e+00] [2.92771745e-01 8.58840431e-17 5.00000000e-01] [2.50000000e-01 3.95937392e-01 2.50000000e-01] [7.50000000e-01 1.04062608e-01 7.50000000e-01] [7.50000000e-01 8.95937392e-01 2.50000000e-01] [2.50000000e-01 6.04062608e-01 7.50000000e-01] [7.50000000e-01 6.04062608e-01 7.50000000e-01] [2.50000000e-01 8.95937392e-01 2.50000000e-01] [2.50000000e-01 1.04062608e-01 7.50000000e-01] [7.50000000e-01 3.95937392e-01 2.50000000e-01] [1.00000000e+00 3.36930846e-01 3.85616680e-01] [1.00000000e+00 1.63069154e-01 8.85616680e-01] [1.00000000e+00 8.36930846e-01 1.14383320e-01] [1.00000000e+00 6.63069154e-01 6.14383320e-01] [5.00000000e-01 8.36930846e-01 3.85616680e-01] [5.00000000e-01 6.63069154e-01 8.85616680e-01] [5.00000000e-01 3.36930846e-01 1.14383320e-01] [5.00000000e-01 1.63069154e-01 6.14383320e-01] [6.73452827e-01 1.31799359e-01 5.90492099e-01] [3.26547173e-01 3.68200641e-01 9.04920987e-02] [3.26547173e-01 6.31799359e-01 9.09507901e-01] [6.73452827e-01 8.68200641e-01 4.09507901e-01] [1.73452827e-01 6.31799359e-01 5.90492099e-01] [8.26547173e-01 8.68200641e-01 9.04920987e-02] [8.26547173e-01 1.31799359e-01 9.09507901e-01] [1.73452827e-01 3.68200641e-01 4.09507901e-01] [3.26547173e-01 8.68200641e-01 4.09507901e-01] [6.73452827e-01 6.31799359e-01 9.09507901e-01] [6.73452827e-01 3.68200641e-01 9.04920987e-02] [3.26547173e-01 1.31799359e-01 5.90492099e-01] [8.26547173e-01 3.68200641e-01 4.09507901e-01] [1.73452827e-01 1.31799359e-01 9.09507901e-01] [1.73452827e-01 8.68200641e-01 9.04920987e-02] [8.26547173e-01 6.31799359e-01 5.90492099e-01]] cellpar = Cell([[9.15187397146406, 2.2327420378701504e-36, 0.0], [1.2813685606064084e-35, 10.482238315205203, 0.0], [0.0, 0.0, 9.132235145892171]]) forces = [[-4.51222224e-31 1.03362850e-30 4.50253955e-31] [-4.51222224e-31 -1.10082682e-67 0.00000000e+00] [ 1.26352695e-66 1.03362850e-30 9.00507910e-31] [-6.76833336e-31 -1.09823028e-30 -5.62817444e-31] [ 4.51222224e-31 1.10082682e-67 4.50253955e-31] [-1.80488890e-30 -1.03362850e-30 0.00000000e+00] [ 4.51222224e-31 1.10082682e-67 9.00507910e-31] [-2.25611112e-31 -1.03362850e-30 1.57588884e-30] [ 3.21257732e-10 -5.16814250e-31 4.50253955e-31] [-3.21257732e-10 -1.03362850e-30 -9.00507910e-31] [ 3.21257732e-10 -1.03362850e-30 9.00507910e-31] [-3.21257732e-10 -1.03362850e-30 -9.00507910e-31] [-3.21257732e-10 -5.16814250e-31 4.50253955e-31] [ 3.21257732e-10 7.83758218e-47 0.00000000e+00] [-3.21257732e-10 -7.83758218e-47 9.00507910e-31] [ 3.21257732e-10 7.83758218e-47 0.00000000e+00] [ 6.08776299e-46 4.98009585e-10 0.00000000e+00] [-6.08776299e-46 -4.98009585e-10 1.35076187e-30] [ 6.08776299e-46 4.98009585e-10 -3.60203164e-30] [ 3.38416668e-31 -4.98009585e-10 5.23420223e-30] [ 7.05034725e-31 -4.98009585e-10 -1.35076187e-30] [ 6.08776299e-46 4.98009585e-10 3.60203164e-30] [ 6.76833336e-31 -4.98009585e-10 -2.58896024e-30] [ 6.08776299e-46 4.98009585e-10 -3.60203164e-30] [-4.51222224e-31 7.96229640e-10 5.33704130e-10] [-9.73326114e-46 -7.96229640e-10 5.33704130e-10] [-9.02444448e-31 7.96229640e-10 -5.33704130e-10] [ 4.51222224e-31 -7.96229640e-10 -5.33704130e-10] [ 9.73326114e-46 7.96229640e-10 5.33704130e-10] [-9.73326114e-46 -7.96229640e-10 5.33704130e-10] [-9.02444448e-31 7.96229640e-10 -5.33704130e-10] [ 9.02444448e-31 -7.96229640e-10 -5.33704130e-10] [ 5.27494997e-10 1.72901695e-09 -7.19601281e-10] [-5.27494997e-10 -1.72901695e-09 -7.19601281e-10] [-5.27494997e-10 1.72901695e-09 7.19601281e-10] [ 5.27494997e-10 -1.72901695e-09 7.19601281e-10] [ 5.27494997e-10 1.72901695e-09 -7.19601281e-10] [-5.27494997e-10 -1.72901695e-09 -7.19601281e-10] [-5.27494997e-10 1.72901695e-09 7.19601281e-10] [ 5.27494997e-10 -1.72901695e-09 7.19601281e-10] [-5.27494997e-10 -1.72901695e-09 7.19601281e-10] [ 5.27494997e-10 1.72901695e-09 7.19601281e-10] [ 5.27494997e-10 -1.72901695e-09 -7.19601281e-10] [-5.27494997e-10 1.72901695e-09 -7.19601281e-10] [-5.27494997e-10 -1.72901695e-09 7.19601281e-10] [ 5.27494997e-10 1.72901695e-09 7.19601281e-10] [ 5.27494997e-10 -1.72901695e-09 -7.19601281e-10] [-5.27494997e-10 1.72901695e-09 -7.19601281e-10]] stress = [-1.15146141e-11 2.52877514e-11 -3.13809369e-12 0.00000000e+00 0.00000000e+00 -2.05577880e-33] energy per atom = -6.621701474519791 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0