element(s): ['O', 'Si'] AFLOW prototype label: A2B_oI24_24_bcd_2a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.4969', '0.3023637', '0.27456459', '0.44023615', '0.18693577', '0.82241812', '0.59347962', '0.12042948', '0.1663637', '0.012009195'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.25 0.92758188] [0.25 0.34347962 0. ] [0.37042948 0.76200919 0.0836363 ] [0.69023615 0. 0.25 ] [0.43693577 0. 0.25 ]] spacegroup = 24 cell = [[15.4969, 0, 0], [0, 4.2549, 0], [0, 0, 4.6857]] ========================================= Step Time Energy fmax BFGS: 0 18:06:29 -155.413355 6.2685 BFGS: 1 18:06:29 -148.301516 13.1681 BFGS: 2 18:06:29 -155.261567 2.7432 BFGS: 3 18:06:29 -155.840195 1.8223 BFGS: 4 18:06:29 -155.407125 28.3783 BFGS: 5 18:06:29 -155.906242 6.9620 BFGS: 6 18:06:29 -155.924451 1.8300 BFGS: 7 18:06:29 -156.005774 0.7153 BFGS: 8 18:06:29 -156.040145 0.9376 BFGS: 9 18:06:29 -156.051425 0.2783 BFGS: 10 18:06:29 -156.061828 0.6991 BFGS: 11 18:06:29 -156.064096 0.2118 BFGS: 12 18:06:29 -156.034588 3.7952 BFGS: 13 18:06:29 -156.067679 0.7657 BFGS: 14 18:06:29 -156.068561 0.7097 BFGS: 15 18:06:29 -156.076634 0.1759 BFGS: 16 18:06:29 -156.079331 0.2496 BFGS: 17 18:06:30 -156.080768 0.2096 BFGS: 18 18:06:30 -156.081196 0.1704 BFGS: 19 18:06:30 -156.081867 0.1195 BFGS: 20 18:06:30 -156.082076 0.1016 BFGS: 21 18:06:30 -156.082329 0.0790 BFGS: 22 18:06:30 -156.082719 0.0646 BFGS: 23 18:06:30 -156.083456 0.1178 BFGS: 24 18:06:30 -156.084400 0.3216 BFGS: 25 18:06:30 -156.085281 0.4860 BFGS: 26 18:06:30 -156.086002 0.5571 BFGS: 27 18:06:30 -156.086878 0.5785 BFGS: 28 18:06:31 -156.088279 0.5401 BFGS: 29 18:06:31 -156.090018 0.3923 BFGS: 30 18:06:31 -156.091192 0.1647 BFGS: 31 18:06:31 -156.091410 0.0313 BFGS: 32 18:06:31 -156.091359 0.0236 BFGS: 33 18:06:31 -156.091359 0.0301 BFGS: 34 18:06:32 -156.091473 0.0196 BFGS: 35 18:06:32 -156.091660 0.0208 BFGS: 36 18:06:32 -156.091806 0.0205 BFGS: 37 18:06:32 -156.091923 0.0248 BFGS: 38 18:06:32 -156.092128 0.0400 BFGS: 39 18:06:33 -156.092489 0.0629 BFGS: 40 18:06:33 -156.093143 0.0950 BFGS: 41 18:06:33 -156.094135 0.1248 BFGS: 42 18:06:33 -156.094930 0.1241 BFGS: 43 18:06:33 -156.095432 0.0841 BFGS: 44 18:06:33 -156.095313 0.0227 BFGS: 45 18:06:33 -156.095204 0.0030 BFGS: 46 18:06:33 -156.095179 0.0001 BFGS: 47 18:06:33 -156.095179 0.0001 BFGS: 48 18:06:33 -156.095179 0.0000 BFGS: 49 18:06:33 -156.095179 0.0000 BFGS: 50 18:06:33 -156.095179 0.0000 BFGS: 51 18:06:33 -156.095179 0.0000 BFGS: 52 18:06:33 -156.095179 0.0000 Minimization converged after 52 steps. Maximum force component: 7.645898465447256e-09 eV/Angstrom Maximum stress component: 1.4628743093782982e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.18958847e-32 2.50000000e-01 9.12308345e-01] [5.00000000e-01 7.50000000e-01 4.12308345e-01] [4.07112115e-17 7.50000000e-01 5.87691655e-01] [5.00000000e-01 2.50000000e-01 8.76916551e-02] [2.50000000e-01 3.55190878e-01 2.73469689e-16] [2.50000000e-01 6.44809122e-01 5.00000000e-01] [7.50000000e-01 8.55190878e-01 5.00000000e-01] [7.50000000e-01 1.44809122e-01 2.51756515e-16] [3.69397345e-01 7.64208829e-01 9.85968796e-02] [1.30602655e-01 2.35791171e-01 5.98596880e-01] [6.30602655e-01 2.64208829e-01 4.01403120e-01] [8.69397345e-01 7.35791171e-01 9.01403120e-01] [8.69397345e-01 2.64208829e-01 5.98596880e-01] [6.30602655e-01 7.35791171e-01 9.85968796e-02] [1.30602655e-01 7.64208829e-01 9.01403120e-01] [3.69397345e-01 2.35791171e-01 4.01403120e-01] [6.91442284e-01 0.00000000e+00 2.50000000e-01] [8.08557716e-01 0.00000000e+00 7.50000000e-01] [3.08557716e-01 5.00000000e-01 2.50000000e-01] [1.91442284e-01 5.00000000e-01 7.50000000e-01] [4.36505803e-01 0.00000000e+00 2.50000000e-01] [6.34941973e-02 0.00000000e+00 7.50000000e-01] [5.63494197e-01 5.00000000e-01 2.50000000e-01] [9.36505803e-01 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[15.472519572561836, 6.841629839298252e-32, 5.627492039270422e-15], [0.0, 4.209643787976973, 3.2505613542082998e-18], [0.0, 3.569139169517912e-18, 4.7661066692348335]]) forces = [[ 7.81162611e-28 4.78379467e-28 6.74287732e-10] [ 0.00000000e+00 5.04946054e-28 6.74287732e-10] [ 7.81162611e-28 -4.78379467e-28 -6.74287732e-10] [ 0.00000000e+00 -5.04946054e-28 -6.74287732e-10] [-1.95290653e-28 2.04955719e-09 1.56756774e-27] [-1.95290653e-28 -2.04955719e-09 -1.56756774e-27] [ 1.95290653e-28 2.04955719e-09 1.58260692e-27] [ 1.95290653e-28 -2.04955719e-09 -1.58260692e-27] [-2.11556280e-09 -1.84064056e-09 3.40943930e-09] [ 2.11556280e-09 1.84064056e-09 3.40943930e-09] [ 2.11556280e-09 -1.84064056e-09 -3.40943930e-09] [-2.11556280e-09 1.84064056e-09 -3.40943930e-09] [-2.11556280e-09 -1.84064056e-09 3.40943930e-09] [ 2.11556280e-09 1.84064056e-09 3.40943930e-09] [ 2.11556280e-09 -1.84064056e-09 -3.40943930e-09] [-2.11556280e-09 1.84064056e-09 -3.40943930e-09] [ 6.36475939e-09 2.81436566e-41 2.31491921e-24] [-6.36475939e-09 -2.81436566e-41 -2.31491921e-24] [-6.36475939e-09 -2.81436566e-41 -2.31491921e-24] [ 6.36475939e-09 2.81436566e-41 2.31491921e-24] [ 7.64589847e-09 3.38085900e-41 2.78088081e-24] [-7.64589847e-09 -3.38085900e-41 -2.78088081e-24] [-7.64589847e-09 -3.38085900e-41 -2.78088081e-24] [ 7.64589847e-09 3.38085900e-41 2.78088081e-24]] stress = [-9.36424081e-11 -5.46831364e-11 1.46287431e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.407959181764826 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0