element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_163_ghi_i Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.293', '0.90952611', '0.8005223', '0.83505567', '0.14328518', '0.5881771', '0.64929852', '0.93929332', '0.57255935'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.1994777 0.8005223 0.25 ] [0.14328518 0.30822951 0.5881771 ] [0.93929332 0.2899948 0.57255935]] spacegroup = 163 cell = [[8.293, 0, 0], [-4.1465, 7.1819486735843, 0], [0, 0, 7.5427]] ========================================= Step Time Energy fmax BFGS: 0 16:33:38 -217.363834 6.455321 BFGS: 1 16:33:38 -220.668175 4.365325 BFGS: 2 16:33:39 -223.292615 2.104966 BFGS: 3 16:33:39 -224.377033 2.208491 BFGS: 4 16:33:39 -225.203187 2.692335 BFGS: 5 16:33:39 -226.017353 2.336406 BFGS: 6 16:33:39 -226.636480 0.964377 BFGS: 7 16:33:39 -226.769355 0.738187 BFGS: 8 16:33:40 -227.023836 0.943260 BFGS: 9 16:33:40 -227.232151 1.035823 BFGS: 10 16:33:40 -227.376916 0.507433 BFGS: 11 16:33:40 -227.404205 0.435603 BFGS: 12 16:33:40 -227.490202 0.545957 BFGS: 13 16:33:40 -227.549017 0.605651 BFGS: 14 16:33:41 -227.588919 0.454967 BFGS: 15 16:33:41 -227.610276 0.388006 BFGS: 16 16:33:42 -227.619996 0.352753 BFGS: 17 16:33:42 -227.645424 0.331947 BFGS: 18 16:33:43 -227.668164 0.262870 BFGS: 19 16:33:44 -227.683820 0.208273 BFGS: 20 16:33:44 -227.693345 0.192617 BFGS: 21 16:33:45 -227.707094 0.176227 BFGS: 22 16:33:45 -227.721506 0.249393 BFGS: 23 16:33:46 -227.730985 0.168772 BFGS: 24 16:33:46 -227.733372 0.107184 BFGS: 25 16:33:47 -227.733917 0.094942 BFGS: 26 16:33:47 -227.734697 0.081770 BFGS: 27 16:33:47 -227.736830 0.148712 BFGS: 28 16:33:48 -227.741632 0.247684 BFGS: 29 16:33:48 -227.746827 0.274475 BFGS: 30 16:33:49 -227.752467 0.273940 BFGS: 31 16:33:49 -227.758086 0.240473 BFGS: 32 16:33:49 -227.763169 0.190767 BFGS: 33 16:33:50 -227.767098 0.117186 BFGS: 34 16:33:50 -227.769216 0.025338 BFGS: 35 16:33:50 -227.769337 0.005287 BFGS: 36 16:33:51 -227.769373 0.001431 BFGS: 37 16:33:51 -227.769373 0.001328 BFGS: 38 16:33:52 -227.769371 0.000213 BFGS: 39 16:33:52 -227.769371 0.000003 BFGS: 40 16:33:53 -227.769371 0.000000 BFGS: 41 16:33:53 -227.769371 0.000000 BFGS: 42 16:33:54 -227.769371 0.000000 Minimization converged after 42 steps. Maximum force component: 6.823365620677267e-09 eV/Angstrom Maximum stress component: 1.0612346552251118e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 0.00000000e+00 0.00000000e+00] [2.15162640e-16 5.00000000e-01 8.00747108e-53] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [2.15162640e-16 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.11919751e-01 7.88080249e-01 2.50000000e-01] [2.11919751e-01 4.23839503e-01 2.50000000e-01] [5.76160497e-01 7.88080249e-01 2.50000000e-01] [7.88080249e-01 2.11919751e-01 7.50000000e-01] [7.88080249e-01 5.76160497e-01 7.50000000e-01] [4.23839503e-01 2.11919751e-01 7.50000000e-01] [1.30387477e-01 3.16422434e-01 5.72318018e-01] [6.83577566e-01 8.13965043e-01 5.72318018e-01] [1.86034957e-01 8.69612523e-01 5.72318018e-01] [6.83577566e-01 8.69612523e-01 9.27681982e-01] [1.86034957e-01 3.16422434e-01 9.27681982e-01] [1.30387477e-01 8.13965043e-01 9.27681982e-01] [8.69612523e-01 6.83577566e-01 4.27681982e-01] [3.16422434e-01 1.86034957e-01 4.27681982e-01] [8.13965043e-01 1.30387477e-01 4.27681982e-01] [3.16422434e-01 1.30387477e-01 7.23180181e-02] [8.13965043e-01 6.83577566e-01 7.23180181e-02] [8.69612523e-01 1.86034957e-01 7.23180181e-02] [9.24495501e-01 2.93850077e-01 5.78820908e-01] [7.06149923e-01 6.30645424e-01 5.78820908e-01] [3.69354576e-01 7.55044986e-02 5.78820908e-01] [7.06149923e-01 7.55044986e-02 9.21179092e-01] [3.69354576e-01 2.93850077e-01 9.21179092e-01] [9.24495501e-01 6.30645424e-01 9.21179092e-01] [7.55044986e-02 7.06149923e-01 4.21179092e-01] [2.93850077e-01 3.69354576e-01 4.21179092e-01] [6.30645424e-01 9.24495501e-01 4.21179092e-01] [2.93850077e-01 9.24495501e-01 7.88209081e-02] [6.30645424e-01 7.06149923e-01 7.88209081e-02] [7.55044986e-02 3.69354576e-01 7.88209081e-02]] cellpar = Cell([[8.255879533762762, -8.046930743467192e-18, -2.0404893851080208e-36], [-4.127939766881381, 7.149801406822581, -1.06534179805704e-36], [-3.702118724254285e-36, 3.1058132337112377e-35, 7.301522225204816]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.21136255e-09 -6.99380495e-10 9.59980905e-31] [-3.18216148e-26 1.39876099e-09 9.59980905e-31] [-1.21136255e-09 -6.99380495e-10 1.91996181e-30] [-1.21136255e-09 6.99380495e-10 8.99982099e-31] [-2.81678280e-25 -1.39876099e-09 -9.59980905e-31] [ 1.21136255e-09 6.99380495e-10 -3.83992362e-30] [-6.82336562e-09 1.01848188e-10 -7.99553976e-10] [ 3.32347969e-09 -5.96013206e-09 -7.99553976e-10] [ 3.49988593e-09 5.85828387e-09 -7.99553976e-10] [-3.49988593e-09 5.85828387e-09 7.99553976e-10] [ 6.82336562e-09 1.01848188e-10 7.99553976e-10] [-3.32347969e-09 -5.96013206e-09 7.99553976e-10] [ 6.82336562e-09 -1.01848188e-10 7.99553976e-10] [-3.32347969e-09 5.96013206e-09 7.99553976e-10] [-3.49988593e-09 -5.85828387e-09 7.99553976e-10] [ 3.49988593e-09 -5.85828387e-09 -7.99553976e-10] [-6.82336562e-09 -1.01848188e-10 -7.99553976e-10] [ 3.32347969e-09 5.96013206e-09 -7.99553976e-10] [ 5.73437000e-09 2.60941505e-09 -5.23687512e-09] [-5.12700472e-09 3.66140257e-09 -5.23687512e-09] [-6.07365280e-10 -6.27081762e-09 -5.23687512e-09] [ 6.07365280e-10 -6.27081762e-09 5.23687512e-09] [-5.73437000e-09 2.60941505e-09 5.23687512e-09] [ 5.12700472e-09 3.66140257e-09 5.23687512e-09] [-5.73437000e-09 -2.60941505e-09 5.23687512e-09] [ 5.12700472e-09 -3.66140257e-09 5.23687512e-09] [ 6.07365280e-10 6.27081762e-09 5.23687512e-09] [-6.07365280e-10 6.27081762e-09 -5.23687512e-09] [ 5.73437000e-09 -2.60941505e-09 -5.23687512e-09] [-5.12700472e-09 -3.66140257e-09 -5.23687512e-09]] stress = [ 9.22898450e-11 9.22898450e-11 -1.06123466e-10 2.57894304e-30 4.46686037e-30 -2.99100351e-27] energy per atom = -6.230920358568493 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0