element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_98_2cef_g Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8086', '3.9063285', '0.55799706', '0.81446766', '0.22553953', '0.73478507', '0.25137136', '0.87305647', '0.56156261'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0.55799706] [0. 0. 0.81446766] [0.77446047 0.22553953 0. ] [0.73478507 0.25 0.125 ] [0.75137136 0.37305647 0.06156261]] spacegroup = 98 cell = [[5.8086, 0, 0], [0, 5.8086, 0], [0, 0, 22.6903]] ========================================= Step Time Energy fmax BFGS: 0 16:13:29 -419.678410 1.124493 BFGS: 1 16:13:30 -419.869959 0.469179 BFGS: 2 16:13:30 -419.908272 0.286772 BFGS: 3 16:13:30 -419.919257 0.266743 BFGS: 4 16:13:30 -419.947114 0.184921 BFGS: 5 16:13:30 -419.954953 0.150581 BFGS: 6 16:13:30 -419.961664 0.121393 BFGS: 7 16:13:30 -419.966669 0.107774 BFGS: 8 16:13:30 -419.973007 0.100868 BFGS: 9 16:13:30 -419.978356 0.104076 BFGS: 10 16:13:30 -419.982439 0.111372 BFGS: 11 16:13:30 -419.985669 0.115632 BFGS: 12 16:13:30 -419.989541 0.114584 BFGS: 13 16:13:30 -419.994888 0.136416 BFGS: 14 16:13:30 -420.002363 0.173435 BFGS: 15 16:13:30 -420.010408 0.167184 BFGS: 16 16:13:30 -420.017861 0.104285 BFGS: 17 16:13:30 -420.021308 0.102027 BFGS: 18 16:13:30 -420.022561 0.108094 BFGS: 19 16:13:30 -420.023066 0.110604 BFGS: 20 16:13:30 -420.023629 0.112288 BFGS: 21 16:13:31 -420.024563 0.112331 BFGS: 22 16:13:31 -420.026566 0.107692 BFGS: 23 16:13:31 -420.030518 0.121619 BFGS: 24 16:13:31 -420.034652 0.132946 BFGS: 25 16:13:31 -420.038785 0.118146 BFGS: 26 16:13:31 -420.042292 0.079559 BFGS: 27 16:13:31 -420.044020 0.015613 BFGS: 28 16:13:31 -420.044092 0.004969 BFGS: 29 16:13:31 -420.044105 0.000262 BFGS: 30 16:13:31 -420.044105 0.000079 BFGS: 31 16:13:31 -420.044105 0.000016 BFGS: 32 16:13:31 -420.044105 0.000001 BFGS: 33 16:13:31 -420.044105 0.000000 BFGS: 34 16:13:31 -420.044105 0.000000 BFGS: 35 16:13:31 -420.044105 0.000000 Minimization converged after 35 steps. Maximum force component: 2.8037392672299052e-09 eV/Angstrom Maximum stress component: 5.879899249528855e-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 = [[4.78520096e-33 1.71800451e-32 5.57598587e-01] [5.00000000e-01 5.00000000e-01 5.75985873e-02] [2.29317149e-33 5.00000000e-01 8.07598587e-01] [5.00000000e-01 1.22139383e-32 3.07598587e-01] [5.00000000e-01 1.15428428e-32 1.92401413e-01] [9.32656635e-33 5.00000000e-01 6.92401413e-01] [5.00000000e-01 5.00000000e-01 9.42401413e-01] [2.02956511e-33 1.47641013e-32 4.42401413e-01] [9.70901661e-34 3.22125846e-32 8.14180128e-01] [5.00000000e-01 5.00000000e-01 3.14180128e-01] [1.76946914e-33 5.00000000e-01 6.41801281e-02] [5.00000000e-01 1.34219102e-33 5.64180128e-01] [5.00000000e-01 2.68438205e-32 9.35819872e-01] [2.19900911e-32 5.00000000e-01 4.35819872e-01] [5.00000000e-01 5.00000000e-01 6.85819872e-01] [0.00000000e+00 0.00000000e+00 1.85819872e-01] [7.74233385e-01 2.25766615e-01 4.17309177e-32] [7.25766615e-01 2.74233385e-01 5.00000000e-01] [7.74233385e-01 2.74233385e-01 2.50000000e-01] [7.25766615e-01 2.25766615e-01 7.50000000e-01] [2.74233385e-01 7.25766615e-01 5.00000000e-01] [2.25766615e-01 7.74233385e-01 0.00000000e+00] [2.74233385e-01 7.74233385e-01 7.50000000e-01] [2.25766615e-01 7.25766615e-01 2.50000000e-01] [7.34409561e-01 2.50000000e-01 1.25000000e-01] [7.65590439e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 2.34409561e-01 3.75000000e-01] [7.50000000e-01 2.65590439e-01 8.75000000e-01] [2.34409561e-01 7.50000000e-01 6.25000000e-01] [2.65590439e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 7.34409561e-01 8.75000000e-01] [2.50000000e-01 7.65590439e-01 3.75000000e-01] [7.52393772e-01 3.68493084e-01 6.12630149e-02] [7.47606228e-01 1.31506916e-01 5.61263015e-01] [6.31506916e-01 2.52393772e-01 3.11263015e-01] [8.68493084e-01 2.47606228e-01 8.11263015e-01] [7.47606228e-01 3.68493084e-01 6.88736985e-01] [7.52393772e-01 1.31506916e-01 1.88736985e-01] [8.68493084e-01 2.52393772e-01 4.38736985e-01] [6.31506916e-01 2.47606228e-01 9.38736985e-01] [2.52393772e-01 8.68493084e-01 5.61263015e-01] [2.47606228e-01 6.31506916e-01 6.12630149e-02] [1.31506916e-01 7.52393772e-01 8.11263015e-01] [3.68493084e-01 7.47606228e-01 3.11263015e-01] [2.47606228e-01 8.68493084e-01 1.88736985e-01] [2.52393772e-01 6.31506916e-01 6.88736985e-01] [3.68493084e-01 7.52393772e-01 9.38736985e-01] [1.31506916e-01 7.47606228e-01 4.38736985e-01]] cellpar = Cell([[5.739659737999238, 1.2922424183016355e-36, -4.779303402360667e-38], [-6.88912329727975e-37, 5.73965973799924, 4.597867505683544e-18], [-2.257876562885542e-36, 1.8527337820159997e-17, 22.729442575792238]]) forces = [[ 4.95227379e-31 2.28525659e-27 2.80373927e-09] [ 5.65974147e-31 2.28536271e-27 2.80373927e-09] [-2.78515285e-46 2.28589331e-27 2.80373927e-09] [-2.78515285e-46 2.28539809e-27 2.80373927e-09] [-1.76866921e-31 -2.28511510e-27 -2.80373927e-09] [-2.82987074e-31 -2.28559264e-27 -2.80373927e-09] [ 2.78515285e-46 -2.28568107e-27 -2.80373927e-09] [-1.41493537e-31 -2.28539809e-27 -2.80373927e-09] [ 1.13194829e-30 2.19062365e-27 2.68677512e-09] [ 2.82987074e-31 2.19062365e-27 2.68677512e-09] [-2.66896408e-46 2.18991619e-27 2.68677512e-09] [-1.13194829e-30 2.19005768e-27 2.68677512e-09] [ 4.24480610e-31 -2.19062365e-27 -2.68677512e-09] [ 2.82987074e-31 -2.19118963e-27 -2.68677512e-09] [-1.13194829e-30 -2.18963320e-27 -2.68677512e-09] [ 2.66896408e-46 -2.19034067e-27 -2.68677512e-09] [ 2.38198654e-09 -2.38198654e-09 -1.90477530e-27] [-2.38198654e-09 2.38198654e-09 1.91486113e-27] [ 2.38198654e-09 2.38198654e-09 1.89917206e-27] [-2.38198654e-09 -2.38198654e-09 -1.90085303e-27] [ 2.38198654e-09 -2.38198654e-09 -1.90029270e-27] [-2.38198654e-09 2.38198654e-09 1.91402064e-27] [ 2.38198654e-09 2.38198654e-09 1.89917206e-27] [-2.38198654e-09 -2.38198654e-09 -1.89917206e-27] [ 2.75728391e-09 6.20782309e-46 -2.29593686e-47] [-2.75728391e-09 1.13194829e-30 2.38661381e-47] [-1.13194829e-30 2.75728391e-09 2.21437983e-27] [ 1.69792244e-30 -2.75728391e-09 -2.21073773e-27] [ 2.75728391e-09 6.20782309e-46 -2.29593686e-47] [-2.75728391e-09 1.13194829e-30 2.38661381e-47] [-7.07467684e-31 2.75728391e-09 2.21297902e-27] [-1.30881522e-30 -2.75728391e-09 -2.21143813e-27] [ 7.10961986e-10 -1.38224343e-09 -2.59682226e-10] [-7.10961986e-10 1.38224343e-09 -2.59682226e-10] [ 1.38224343e-09 7.10961986e-10 -2.59682226e-10] [-1.38224343e-09 -7.10961986e-10 -2.59682226e-10] [-7.10961986e-10 -1.38224343e-09 2.59682226e-10] [ 7.10961986e-10 1.38224343e-09 2.59682226e-10] [-1.38224343e-09 7.10961986e-10 2.59682226e-10] [ 1.38224343e-09 -7.10961986e-10 2.59682226e-10] [ 7.10961986e-10 -1.38224343e-09 -2.59682226e-10] [-7.10961986e-10 1.38224343e-09 -2.59682226e-10] [ 1.38224343e-09 7.10961986e-10 -2.59682226e-10] [-1.38224343e-09 -7.10961986e-10 -2.59682226e-10] [-7.10961986e-10 -1.38224343e-09 2.59682226e-10] [ 7.10961986e-10 1.38224343e-09 2.59682226e-10] [-1.38224343e-09 7.10961986e-10 2.59682226e-10] [ 1.38224343e-09 -7.10961986e-10 2.59682226e-10]] stress = [-5.87989925e-11 -5.87989925e-11 -2.15149007e-11 2.94833957e-26 1.51169964e-33 -1.49708759e-48] energy per atom = -8.750918855074952 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0