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 14:21:49 -248.441322 0.2083 BFGS: 1 14:21:49 -248.461628 0.1774 BFGS: 2 14:21:49 -248.508714 0.1143 BFGS: 3 14:21:49 -248.509560 0.1112 BFGS: 4 14:21:49 -248.514453 0.0849 BFGS: 5 14:21:50 -248.515743 0.0777 BFGS: 6 14:21:50 -248.522700 0.0702 BFGS: 7 14:21:50 -248.526387 0.0493 BFGS: 8 14:21:50 -248.527877 0.0142 BFGS: 9 14:21:50 -248.528057 0.0093 BFGS: 10 14:21:50 -248.528094 0.0053 BFGS: 11 14:21:50 -248.528109 0.0017 BFGS: 12 14:21:50 -248.528113 0.0005 BFGS: 13 14:21:50 -248.528113 0.0001 BFGS: 14 14:21:50 -248.528113 0.0000 BFGS: 15 14:21:50 -248.528113 0.0000 BFGS: 16 14:21:50 -248.528113 0.0000 Minimization converged after 16 steps. Maximum force component: 5.548422557409677e-09 eV/Angstrom Maximum stress component: 9.980620591554667e-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 1.87795767e-35 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [7.52311123e-37 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] [5.64767734e-37 3.09270590e-01 1.16767196e-01] [0.00000000e+00 6.90729410e-01 1.16767196e-01] [3.40775009e-39 3.09270590e-01 8.83232804e-01] [6.57131991e-39 6.90729410e-01 8.83232804e-01] [1.16767196e-01 0.00000000e+00 3.09270590e-01] [1.16767196e-01 7.51183068e-35 6.90729410e-01] [8.83232804e-01 0.00000000e+00 3.09270590e-01] [8.83232804e-01 1.12677460e-34 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, 5.689663767757303e-32, -1.9439731413839264e-31], [6.079342920680541e-32, 10.25544917777448, -2.56876169578522e-18], [-9.140146289142003e-32, -2.5687616957853936e-18, 10.25544917777448]]) forces = [[ 2.10680284e-31 -8.42721138e-32 -6.58375889e-32] [-2.52816341e-31 -8.42721138e-32 6.58375889e-32] [-9.48061280e-32 8.42721138e-32 -8.42721138e-32] [ 9.72750376e-32 -8.42721138e-32 8.42721138e-32] [-8.42721138e-32 -5.26700711e-32 4.21360569e-32] [ 8.42721138e-32 5.26700711e-32 -4.21360569e-32] [-5.54842256e-09 -5.54842256e-09 -5.54842256e-09] [ 5.54842256e-09 5.54842256e-09 -5.54842256e-09] [ 5.54842256e-09 -5.54842256e-09 5.54842256e-09] [-5.54842256e-09 5.54842256e-09 5.54842256e-09] [-5.54842256e-09 -5.54842256e-09 5.54842256e-09] [ 5.54842256e-09 5.54842256e-09 5.54842256e-09] [-5.54842256e-09 5.54842256e-09 -5.54842256e-09] [ 5.54842256e-09 -5.54842256e-09 -5.54842256e-09] [ 5.54842256e-09 5.54842256e-09 5.54842256e-09] [-5.54842256e-09 -5.54842256e-09 5.54842256e-09] [-5.54842256e-09 5.54842256e-09 -5.54842256e-09] [ 5.54842256e-09 -5.54842256e-09 -5.54842256e-09] [ 5.54842256e-09 5.54842256e-09 -5.54842256e-09] [-5.54842256e-09 -5.54842256e-09 -5.54842256e-09] [ 5.54842256e-09 -5.54842256e-09 5.54842256e-09] [-5.54842256e-09 5.54842256e-09 5.54842256e-09] [-1.32286143e-41 -3.16914481e-09 -6.23598321e-10] [ 2.43442267e-41 3.16914481e-09 -6.23598321e-10] [-2.43442267e-41 -3.16914481e-09 6.23598321e-10] [ 1.32286143e-41 3.16914481e-09 6.23598321e-10] [-6.23598321e-10 7.93800219e-28 -3.16914481e-09] [-6.23598321e-10 -7.93800219e-28 3.16914481e-09] [ 6.23598321e-10 7.93800219e-28 -3.16914481e-09] [ 6.23598321e-10 -7.93800219e-28 3.16914481e-09] [-3.16914481e-09 -6.23598321e-10 1.56197496e-28] [ 3.16914481e-09 -6.23598321e-10 1.56197496e-28] [-3.16914481e-09 6.23598321e-10 -1.56197496e-28] [ 3.16914481e-09 6.23598321e-10 -1.56197496e-28] [-3.16914481e-09 -1.56197496e-28 6.23598321e-10] [ 3.16914481e-09 -1.56197496e-28 6.23598321e-10] [-3.16914481e-09 1.56197496e-28 -6.23598321e-10] [ 3.16914481e-09 1.56197496e-28 -6.23598321e-10] [-3.19415704e-41 -6.23598321e-10 3.16914481e-09] [ 2.45482950e-41 -6.23598321e-10 -3.16914481e-09] [-2.45482950e-41 6.23598321e-10 3.16914481e-09] [ 3.19415704e-41 6.23598321e-10 -3.16914481e-09] [-6.23598321e-10 -3.16914481e-09 7.93800219e-28] [-6.23598321e-10 3.16914481e-09 -7.93800219e-28] [ 6.23598321e-10 -3.16914481e-09 7.93800219e-28] [ 6.23598321e-10 3.16914481e-09 -7.93800219e-28]] stress = [-9.98062059e-12 -9.98062059e-12 -9.98062059e-12 -1.60798504e-27 2.34391081e-34 1.81801370e-50] 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