element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_54_abcd_f Parameter names: ['a', 'b/a', 'c/a', '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: ['7.1307', '0.66198269', '1.3705948', '0.33541082', '0.83999636', '0.076103389', '0.77328691', '0.89786568'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0. ] [0. 0.33541082 0.25 ] [0.25 0. 0.83999636] [0.07610339 0.77328691 0.89786568]] spacegroup = 54 cell = [[7.1307, 0, 0], [0, 4.7204, 0], [0, 0, 9.7733]] ========================================= Step Time Energy fmax BFGS: 0 19:14:13 -142.760210 2.7770 BFGS: 1 19:14:13 -143.590302 2.4823 BFGS: 2 19:14:13 -144.315507 2.2998 BFGS: 3 19:14:13 -144.918850 1.9702 BFGS: 4 19:14:13 -145.476883 1.5227 BFGS: 5 19:14:13 -145.818160 2.2838 BFGS: 6 19:14:13 -146.198844 1.3353 BFGS: 7 19:14:13 -146.315485 0.8753 BFGS: 8 19:14:13 -146.350194 0.6478 BFGS: 9 19:14:13 -146.363041 0.6347 BFGS: 10 19:14:13 -146.396246 0.5098 BFGS: 11 19:14:14 -146.411514 0.2949 BFGS: 12 19:14:14 -146.417030 0.3264 BFGS: 13 19:14:14 -146.437720 0.5277 BFGS: 14 19:14:14 -146.459170 0.5897 BFGS: 15 19:14:14 -146.480966 0.6182 BFGS: 16 19:14:14 -146.502718 0.6217 BFGS: 17 19:14:14 -146.523964 0.6196 BFGS: 18 19:14:14 -146.544702 0.6138 BFGS: 19 19:14:14 -146.564959 0.6084 BFGS: 20 19:14:14 -146.584870 0.6027 BFGS: 21 19:14:14 -146.607299 0.6265 BFGS: 22 19:14:14 -146.632165 0.4765 BFGS: 23 19:14:14 -146.656215 0.4512 BFGS: 24 19:14:14 -146.627108 0.4122 BFGS: 25 19:14:14 -146.646832 0.3938 BFGS: 26 19:14:14 -146.664728 0.4202 BFGS: 27 19:14:14 -146.680816 0.4492 BFGS: 28 19:14:14 -146.696237 0.4702 BFGS: 29 19:14:14 -146.711928 0.4839 BFGS: 30 19:14:14 -146.729113 0.4852 BFGS: 31 19:14:14 -146.748639 0.5018 BFGS: 32 19:14:14 -146.771040 0.5093 BFGS: 33 19:14:14 -146.796066 0.4850 BFGS: 34 19:14:14 -146.823065 0.4285 BFGS: 35 19:14:14 -146.850467 0.3383 BFGS: 36 19:14:14 -146.877258 0.2111 BFGS: 37 19:14:14 -146.896473 0.1530 BFGS: 38 19:14:14 -146.901289 0.0872 BFGS: 39 19:14:14 -146.902380 0.0611 BFGS: 40 19:14:14 -146.902706 0.0403 BFGS: 41 19:14:14 -146.902758 0.0371 BFGS: 42 19:14:15 -146.902814 0.0273 BFGS: 43 19:14:15 -146.902905 0.0436 BFGS: 44 19:14:15 -146.903044 0.0654 BFGS: 45 19:14:15 -146.903250 0.0861 BFGS: 46 19:14:15 -146.903573 0.1002 BFGS: 47 19:14:15 -146.904045 0.0969 BFGS: 48 19:14:15 -146.904542 0.0651 BFGS: 49 19:14:15 -146.904818 0.0192 BFGS: 50 19:14:15 -146.904874 0.0026 BFGS: 51 19:14:15 -146.904880 0.0014 BFGS: 52 19:14:15 -146.904881 0.0003 BFGS: 53 19:14:15 -146.904881 0.0001 BFGS: 54 19:14:15 -146.904881 0.0000 BFGS: 55 19:14:15 -146.904881 0.0000 BFGS: 56 19:14:15 -146.904881 0.0000 BFGS: 57 19:14:15 -146.904881 0.0000 BFGS: 58 19:14:15 -146.904881 0.0000 BFGS: 59 19:14:15 -146.904881 0.0000 Minimization converged after 59 steps. Maximum force component: 2.4830899855982735e-09 eV/Angstrom Maximum stress component: 2.6861072063908214e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 2.91530216e-01 2.50000000e-01] [5.00000000e-01 7.08469784e-01 2.50000000e-01] [2.23800109e-33 7.08469784e-01 7.50000000e-01] [5.00000000e-01 2.91530216e-01 7.50000000e-01] [2.50000000e-01 0.00000000e+00 8.80723158e-01] [7.50000000e-01 2.07945869e-35 6.19276842e-01] [7.50000000e-01 1.27350349e-35 1.19276842e-01] [2.50000000e-01 0.00000000e+00 3.80723158e-01] [8.69252147e-02 7.56690469e-01 8.99833993e-01] [4.13074785e-01 2.43309531e-01 8.99833993e-01] [9.13074785e-01 7.56690469e-01 6.00166007e-01] [5.86925215e-01 2.43309531e-01 6.00166007e-01] [9.13074785e-01 2.43309531e-01 1.00166007e-01] [5.86925215e-01 7.56690469e-01 1.00166007e-01] [8.69252147e-02 2.43309531e-01 3.99833993e-01] [4.13074785e-01 7.56690469e-01 3.99833993e-01]] cellpar = Cell([[7.49445717046019, -6.989108318077021e-36, 0.0], [-3.9422407123681716e-36, 4.425704861209746, 0.0], [0.0, 0.0, 9.752869022408907]]) 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] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.18241685e-29 -1.23098958e-10 0.00000000e+00] [-5.91208427e-30 1.23098958e-10 0.00000000e+00] [-1.18241685e-29 1.23098958e-10 0.00000000e+00] [ 5.91208427e-30 -1.23098958e-10 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.74006848e-09] [ 0.00000000e+00 0.00000000e+00 1.74006848e-09] [ 0.00000000e+00 0.00000000e+00 1.74006848e-09] [ 0.00000000e+00 0.00000000e+00 -1.74006848e-09] [-2.48308999e-09 1.51291612e-09 2.15280576e-09] [ 2.48308999e-09 -1.51291612e-09 2.15280576e-09] [ 2.48308999e-09 1.51291612e-09 -2.15280576e-09] [-2.48308999e-09 -1.51291612e-09 -2.15280576e-09] [ 2.48308999e-09 -1.51291612e-09 -2.15280576e-09] [-2.48308999e-09 1.51291612e-09 -2.15280576e-09] [-2.48308999e-09 -1.51291612e-09 2.15280576e-09] [ 2.48308999e-09 1.51291612e-09 2.15280576e-09]] stress = [ 8.09841987e-11 1.61402303e-10 2.68610721e-10 0.00000000e+00 0.00000000e+00 -3.89670692e-28] energy per atom = -6.025030095811252 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0