element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI48_206_ad_c Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.5832', '0.60767507', '0.17528056'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.17528056 0. 0.25 ] [0.10767507 0.10767507 0.10767507]] spacegroup = 206 cell = [[8.5832, 0, 0], [0, 8.5832, 0], [0, 0, 8.5832]] ========================================= Step Time Energy fmax BFGS: 0 16:19:30 -314.154083 0.853019 BFGS: 1 16:19:30 -314.288772 0.437383 BFGS: 2 16:19:30 -314.318340 0.412053 BFGS: 3 16:19:30 -314.360409 0.335331 BFGS: 4 16:19:30 -314.388621 0.263128 BFGS: 5 16:19:30 -314.405448 0.217378 BFGS: 6 16:19:30 -314.415255 0.196897 BFGS: 7 16:19:30 -314.430825 0.198010 BFGS: 8 16:19:30 -314.456515 0.326061 BFGS: 9 16:19:30 -314.484026 0.406678 BFGS: 10 16:19:31 -314.513576 0.461849 BFGS: 11 16:19:31 -314.544782 0.501559 BFGS: 12 16:19:31 -314.577271 0.530841 BFGS: 13 16:19:31 -314.610749 0.552566 BFGS: 14 16:19:31 -314.644978 0.568558 BFGS: 15 16:19:31 -314.679769 0.580071 BFGS: 16 16:19:31 -314.714963 0.587996 BFGS: 17 16:19:31 -314.750423 0.592947 BFGS: 18 16:19:31 -314.786025 0.595282 BFGS: 19 16:19:31 -314.821642 0.595075 BFGS: 20 16:19:31 -314.857126 0.592065 BFGS: 21 16:19:31 -314.892290 0.585587 BFGS: 22 16:19:31 -314.926883 0.574486 BFGS: 23 16:19:31 -314.960559 0.557036 BFGS: 24 16:19:31 -314.992858 0.530852 BFGS: 25 16:19:32 -315.023169 0.492813 BFGS: 26 16:19:32 -315.050700 0.439001 BFGS: 27 16:19:32 -315.074443 0.364634 BFGS: 28 16:19:32 -315.093126 0.263965 BFGS: 29 16:19:32 -315.105172 0.130028 BFGS: 30 16:19:32 -315.108863 0.023478 BFGS: 31 16:19:32 -315.108856 0.013747 BFGS: 32 16:19:32 -315.108847 0.008434 BFGS: 33 16:19:32 -315.108800 0.000843 BFGS: 34 16:19:32 -315.108775 0.000385 BFGS: 35 16:19:33 -315.108769 0.000115 BFGS: 36 16:19:33 -315.108769 0.000009 BFGS: 37 16:19:33 -315.108769 0.000000 BFGS: 38 16:19:33 -315.108769 0.000000 Minimization converged after 38 steps. Maximum force component: 7.720544299436466e-10 eV/Angstrom Maximum stress component: 5.125914288047534e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 4.99628583e-54 5.00000000e-01] [2.99777150e-53 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.99777150e-53 5.00000000e-01 0.00000000e+00] [5.00000000e-01 4.99628583e-54 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [1.84584412e-01 0.00000000e+00 2.50000000e-01] [3.15415588e-01 0.00000000e+00 7.50000000e-01] [8.15415588e-01 5.00000000e-01 2.50000000e-01] [6.84584412e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 1.84584412e-01 0.00000000e+00] [7.50000000e-01 3.15415588e-01 5.74316234e-37] [2.50000000e-01 8.15415588e-01 5.00000000e-01] [7.50000000e-01 6.84584412e-01 5.00000000e-01] [7.60446110e-36 2.50000000e-01 1.84584412e-01] [0.00000000e+00 7.50000000e-01 3.15415588e-01] [5.00000000e-01 2.50000000e-01 8.15415588e-01] [5.00000000e-01 7.50000000e-01 6.84584412e-01] [8.15415588e-01 2.22164406e-34 7.50000000e-01] [6.84584412e-01 2.25371043e-34 2.50000000e-01] [1.84584412e-01 5.00000000e-01 7.50000000e-01] [3.15415588e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 8.15415588e-01 0.00000000e+00] [2.50000000e-01 6.84584412e-01 4.83169609e-37] [7.50000000e-01 1.84584412e-01 5.00000000e-01] [2.50000000e-01 3.15415588e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 8.15415588e-01] [3.51465389e-35 2.50000000e-01 6.84584412e-01] [5.00000000e-01 7.50000000e-01 1.84584412e-01] [5.00000000e-01 2.50000000e-01 3.15415588e-01] [1.10251222e-01 1.10251222e-01 1.10251222e-01] [3.89748778e-01 8.89748778e-01 6.10251222e-01] [8.89748778e-01 6.10251222e-01 3.89748778e-01] [6.10251222e-01 3.89748778e-01 8.89748778e-01] [6.10251222e-01 6.10251222e-01 6.10251222e-01] [8.89748778e-01 3.89748778e-01 1.10251222e-01] [3.89748778e-01 1.10251222e-01 8.89748778e-01] [1.10251222e-01 8.89748778e-01 3.89748778e-01] [8.89748778e-01 8.89748778e-01 8.89748778e-01] [6.10251222e-01 1.10251222e-01 3.89748778e-01] [1.10251222e-01 3.89748778e-01 6.10251222e-01] [3.89748778e-01 6.10251222e-01 1.10251222e-01] [3.89748778e-01 3.89748778e-01 3.89748778e-01] [1.10251222e-01 6.10251222e-01 8.89748778e-01] [6.10251222e-01 8.89748778e-01 1.10251222e-01] [8.89748778e-01 1.10251222e-01 6.10251222e-01]] cellpar = Cell([[8.358598774650392, 3.0518995389418824e-37, 0.0], [4.1542746022821775e-37, 8.358598774650392, 0.0], [0.0, 0.0, 8.358598774650392]]) 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] [ 7.50679341e-10 -2.47266442e-30 3.77768176e-31] [-7.50679341e-10 -2.74088755e-47 0.00000000e+00] [-7.50679341e-10 -1.09896197e-30 0.00000000e+00] [ 7.50679341e-10 8.24221474e-31 -2.74740491e-31] [ 5.49480983e-31 7.50679341e-10 -1.64844295e-30] [-3.73092214e-47 -7.50679341e-10 0.00000000e+00] [-3.73092214e-47 -7.50679341e-10 5.49480983e-31] [ 3.73092214e-47 7.50679341e-10 1.09896197e-30] [-5.49480983e-31 5.49480983e-31 7.50679341e-10] [ 1.37370246e-31 5.01567549e-69 -7.50679341e-10] [ 8.24221474e-31 1.37370246e-31 -7.50679341e-10] [ 1.09896197e-30 4.01254039e-68 7.50679341e-10] [-7.50679341e-10 8.24221474e-31 8.24221474e-31] [ 7.50679341e-10 -5.49480983e-31 0.00000000e+00] [ 7.50679341e-10 2.74088755e-47 -1.09896197e-30] [-7.50679341e-10 -1.37370246e-30 1.92318344e-30] [ 1.09896197e-30 -7.50679341e-10 5.49480983e-31] [ 3.73092214e-47 7.50679341e-10 -1.09896197e-30] [-2.19792393e-30 7.50679341e-10 5.49480983e-31] [ 2.19792393e-30 -7.50679341e-10 1.09896197e-30] [ 5.49480983e-31 1.09896197e-30 -7.50679341e-10] [-1.09896197e-30 -4.01254039e-68 7.50679341e-10] [ 2.74740491e-31 -1.85449832e-30 7.50679341e-10] [ 1.09896197e-30 2.19792393e-30 -7.50679341e-10] [ 7.72054430e-10 7.72054430e-10 7.72054430e-10] [-7.72054430e-10 -7.72054430e-10 7.72054430e-10] [-7.72054430e-10 7.72054430e-10 -7.72054430e-10] [ 7.72054430e-10 -7.72054430e-10 -7.72054430e-10] [ 7.72054430e-10 7.72054430e-10 7.72054430e-10] [-7.72054430e-10 -7.72054430e-10 7.72054430e-10] [-7.72054430e-10 7.72054430e-10 -7.72054430e-10] [ 7.72054430e-10 -7.72054430e-10 -7.72054430e-10] [-7.72054430e-10 -7.72054430e-10 -7.72054430e-10] [ 7.72054430e-10 7.72054430e-10 -7.72054430e-10] [ 7.72054430e-10 -7.72054430e-10 7.72054430e-10] [-7.72054430e-10 7.72054430e-10 7.72054430e-10] [-7.72054430e-10 -7.72054430e-10 -7.72054430e-10] [ 7.72054430e-10 7.72054430e-10 -7.72054430e-10] [ 7.72054430e-10 -7.72054430e-10 7.72054430e-10] [-7.72054430e-10 7.72054430e-10 7.72054430e-10]] stress = [ 5.12591429e-11 5.12591429e-11 5.12591429e-11 0.00000000e+00 0.00000000e+00 -1.80656444e-31] energy per atom = -6.468759399518401 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0