element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: SNAP_ZuoChenLi_2019_Si__MO_869330304805_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 16:39:47 -248.441322 0.208255 BFGS: 1 16:39:47 -248.461628 0.177433 BFGS: 2 16:39:47 -248.508714 0.114267 BFGS: 3 16:39:47 -248.509560 0.111205 BFGS: 4 16:39:47 -248.514453 0.084940 BFGS: 5 16:39:47 -248.515743 0.077656 BFGS: 6 16:39:47 -248.522700 0.070175 BFGS: 7 16:39:47 -248.526387 0.049269 BFGS: 8 16:39:47 -248.527877 0.014159 BFGS: 9 16:39:47 -248.528057 0.009273 BFGS: 10 16:39:47 -248.528094 0.005313 BFGS: 11 16:39:47 -248.528109 0.001719 BFGS: 12 16:39:47 -248.528113 0.000473 BFGS: 13 16:39:47 -248.528113 0.000053 BFGS: 14 16:39:47 -248.528113 0.000006 BFGS: 15 16:39:47 -248.528113 0.000000 BFGS: 16 16:39:47 -248.528113 0.000000 Minimization converged after 16 steps. Maximum force component: 5.548421222756803e-09 eV/Angstrom Maximum stress component: 9.9806558625755e-12 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'] basis = [[2.50000000e-01 3.75591534e-35 5.00000000e-01] [7.50000000e-01 3.75591534e-35 5.00000000e-01] [5.00000000e-01 2.50000000e-01 4.69489418e-35] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [2.28202637e-35 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [6.83116613e-01 6.83116613e-01 6.83116613e-01] [3.16883387e-01 3.16883387e-01 6.83116613e-01] [3.16883387e-01 6.83116613e-01 3.16883387e-01] [6.83116613e-01 3.16883387e-01 3.16883387e-01] [1.83116613e-01 1.83116613e-01 8.16883387e-01] [8.16883387e-01 8.16883387e-01 8.16883387e-01] [1.83116613e-01 8.16883387e-01 1.83116613e-01] [8.16883387e-01 1.83116613e-01 1.83116613e-01] [3.16883387e-01 3.16883387e-01 3.16883387e-01] [6.83116613e-01 6.83116613e-01 3.16883387e-01] [6.83116613e-01 3.16883387e-01 6.83116613e-01] [3.16883387e-01 6.83116613e-01 6.83116613e-01] [8.16883387e-01 8.16883387e-01 1.83116613e-01] [1.83116613e-01 1.83116613e-01 1.83116613e-01] [8.16883387e-01 1.83116613e-01 8.16883387e-01] [1.83116613e-01 8.16883387e-01 8.16883387e-01] [9.76961533e-37 3.09270590e-01 1.16767196e-01] [0.00000000e+00 6.90729410e-01 1.16767196e-01] [0.00000000e+00 3.09270590e-01 8.83232804e-01] [0.00000000e+00 6.90729410e-01 8.83232804e-01] [1.16767196e-01 0.00000000e+00 3.09270590e-01] [1.16767196e-01 0.00000000e+00 6.90729410e-01] [8.83232804e-01 0.00000000e+00 3.09270590e-01] [8.83232804e-01 0.00000000e+00 6.90729410e-01] [3.09270590e-01 1.16767196e-01 0.00000000e+00] [6.90729410e-01 1.16767196e-01 0.00000000e+00] [3.09270590e-01 8.83232804e-01 0.00000000e+00] [6.90729410e-01 8.83232804e-01 0.00000000e+00] [8.09270590e-01 5.00000000e-01 3.83232804e-01] [1.90729410e-01 5.00000000e-01 3.83232804e-01] [8.09270590e-01 5.00000000e-01 6.16767196e-01] [1.90729410e-01 5.00000000e-01 6.16767196e-01] [5.00000000e-01 6.16767196e-01 1.90729410e-01] [5.00000000e-01 6.16767196e-01 8.09270590e-01] [5.00000000e-01 3.83232804e-01 1.90729410e-01] [5.00000000e-01 3.83232804e-01 8.09270590e-01] [6.16767196e-01 8.09270590e-01 5.00000000e-01] [6.16767196e-01 1.90729410e-01 5.00000000e-01] [3.83232804e-01 8.09270590e-01 5.00000000e-01] [3.83232804e-01 1.90729410e-01 5.00000000e-01]] cellpar = Cell([[10.25544917777448, -1.4668595044796474e-32, -5.942452351940361e-33], [-1.9788230929093357e-32, 10.25544917777448, -3.187056124825403e-18], [5.883691239482839e-33, -3.187056124825402e-18, 10.25544917777448]]) forces = [[ 2.10680284e-31 -8.42721138e-32 4.21360569e-32] [-5.89904796e-31 -8.42721138e-32 -4.21360569e-32] [-4.83480625e-65 2.61889998e-50 -8.42721138e-32] [-1.68544228e-31 -2.10680284e-31 -8.42721138e-32] [-1.68544228e-31 6.54724995e-51 -2.10680284e-32] [ 6.59097268e-65 -8.42721138e-32 -1.68544228e-31] [-5.54842122e-09 -5.54842122e-09 -5.54842122e-09] [ 5.54842122e-09 5.54842122e-09 -5.54842122e-09] [ 5.54842122e-09 -5.54842122e-09 5.54842122e-09] [-5.54842122e-09 5.54842122e-09 5.54842122e-09] [-5.54842122e-09 -5.54842122e-09 5.54842122e-09] [ 5.54842122e-09 5.54842122e-09 5.54842122e-09] [-5.54842122e-09 5.54842122e-09 -5.54842122e-09] [ 5.54842122e-09 -5.54842122e-09 -5.54842122e-09] [ 5.54842122e-09 5.54842122e-09 5.54842122e-09] [-5.54842122e-09 -5.54842122e-09 5.54842122e-09] [-5.54842122e-09 5.54842122e-09 -5.54842122e-09] [ 5.54842122e-09 -5.54842122e-09 -5.54842122e-09] [ 5.54842122e-09 5.54842122e-09 -5.54842122e-09] [-5.54842122e-09 -5.54842122e-09 -5.54842122e-09] [ 5.54842122e-09 -5.54842122e-09 5.54842122e-09] [-5.54842122e-09 5.54842122e-09 5.54842122e-09] [ 4.21360569e-32 -3.16914261e-09 -6.23592461e-10] [-8.42721138e-32 3.16914261e-09 -6.23592461e-10] [ 8.42721138e-32 -3.16914261e-09 6.23592461e-10] [-4.21360569e-32 3.16914261e-09 6.23592461e-10] [-6.23592461e-10 9.84865237e-28 -3.16914261e-09] [-6.23592461e-10 -9.84780964e-28 3.16914261e-09] [ 6.23592461e-10 9.85033781e-28 -3.16914261e-09] [ 6.23592461e-10 -9.84949509e-28 3.16914261e-09] [-3.16914261e-09 -6.23592461e-10 1.93792016e-28] [ 3.16914261e-09 -6.23592461e-10 1.93876288e-28] [-3.16914261e-09 6.23592461e-10 -1.93623472e-28] [ 3.16914261e-09 6.23592461e-10 -1.93876288e-28] [-3.16914261e-09 -1.93792016e-28 6.23592461e-10] [ 3.16914261e-09 -1.93707744e-28 6.23592461e-10] [-3.16914261e-09 1.93876288e-28 -6.23592461e-10] [ 3.16914261e-09 1.93792016e-28 -6.23592461e-10] [ 3.02142283e-42 -6.23592461e-10 3.16914261e-09] [-6.14937962e-43 -6.23592461e-10 -3.16914261e-09] [ 8.42721138e-32 6.23592461e-10 3.16914261e-09] [-3.02142283e-42 6.23592461e-10 -3.16914261e-09] [-6.23592461e-10 -3.16914261e-09 9.84949509e-28] [-6.23592461e-10 3.16914261e-09 -9.84865237e-28] [ 6.23592461e-10 -3.16914261e-09 9.84865237e-28] [ 6.23592461e-10 3.16914261e-09 -9.84780964e-28]] stress = [-9.98065586e-12 -9.98065586e-12 -9.98065586e-12 2.04567888e-31 -1.95325901e-35 6.69247865e-54] energy per atom = -2.2395402178296377 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0