element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP12_92_b_a Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.0168', '1.3894714', '0.30283022', '0.23778777', '0.11033928', '0.18216985'] Parameter values for parameter set 1: ['5.1391', '1.4015489', '0.28644073', '0.24374505', '0.078395954', '0.16640477'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.23778777 0.11033928 0.18216985] [0.30283022 0.30283022 0. ]] spacegroup = 92 cell = [[5.0168, 0, 0], [0, 5.0168, 0], [0, 0, 6.9707]] ========================================= Step Time Energy fmax BFGS: 0 16:15:55 -78.627692 0.561089 BFGS: 1 16:15:55 -78.642169 0.515307 BFGS: 2 16:15:55 -78.700905 0.260555 BFGS: 3 16:15:55 -78.713320 0.203635 BFGS: 4 16:15:55 -78.720085 0.181411 BFGS: 5 16:15:55 -78.747428 0.209242 BFGS: 6 16:15:55 -78.759736 0.150386 BFGS: 7 16:15:55 -78.764685 0.149061 BFGS: 8 16:15:55 -78.768329 0.151630 BFGS: 9 16:15:55 -78.785238 0.180461 BFGS: 10 16:15:55 -78.802936 0.200350 BFGS: 11 16:15:55 -78.815739 0.196221 BFGS: 12 16:15:55 -78.827024 0.177518 BFGS: 13 16:15:55 -78.837046 0.168941 BFGS: 14 16:15:55 -78.845872 0.167236 BFGS: 15 16:15:55 -78.853646 0.164776 BFGS: 16 16:15:55 -78.860558 0.160020 BFGS: 17 16:15:55 -78.866794 0.149706 BFGS: 18 16:15:55 -78.872470 0.127898 BFGS: 19 16:15:56 -78.876869 0.086109 BFGS: 20 16:15:56 -78.878676 0.050570 BFGS: 21 16:15:56 -78.880596 0.074411 BFGS: 22 16:15:56 -78.881034 0.029943 BFGS: 23 16:15:56 -78.881422 0.018480 BFGS: 24 16:15:56 -78.881700 0.021595 BFGS: 25 16:15:56 -78.881788 0.018276 BFGS: 26 16:15:56 -78.882010 0.018241 BFGS: 27 16:15:56 -78.882072 0.011037 BFGS: 28 16:15:56 -78.882099 0.007690 BFGS: 29 16:15:56 -78.882105 0.008320 BFGS: 30 16:15:56 -78.882112 0.008956 BFGS: 31 16:15:56 -78.882124 0.009483 BFGS: 32 16:15:56 -78.882144 0.009833 BFGS: 33 16:15:56 -78.882167 0.012759 BFGS: 34 16:15:56 -78.882177 0.010231 BFGS: 35 16:15:56 -78.882173 0.003901 BFGS: 36 16:15:56 -78.882172 0.000520 BFGS: 37 16:15:56 -78.882173 0.000033 BFGS: 38 16:15:56 -78.882173 0.000003 BFGS: 39 16:15:56 -78.882173 0.000000 BFGS: 40 16:15:56 -78.882173 0.000000 BFGS: 41 16:15:56 -78.882173 0.000000 Minimization converged after 41 steps. Maximum force component: 7.016226999146137e-09 eV/Angstrom Maximum stress component: 2.9267511468806535e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[2.32988748e-01 1.30864099e-01 1.95691888e-01] [7.67011252e-01 8.69135901e-01 6.95691888e-01] [3.69135901e-01 7.32988748e-01 4.45691888e-01] [6.30864099e-01 2.67011252e-01 9.45691888e-01] [2.67011252e-01 6.30864099e-01 5.43081124e-02] [7.32988748e-01 3.69135901e-01 5.54308112e-01] [1.30864099e-01 2.32988748e-01 8.04308112e-01] [8.69135901e-01 7.67011252e-01 3.04308112e-01] [3.12471118e-01 3.12471118e-01 3.10678855e-32] [6.87528882e-01 6.87528882e-01 5.00000000e-01] [1.87528882e-01 8.12471118e-01 2.50000000e-01] [8.12471118e-01 1.87528882e-01 7.50000000e-01]] cellpar = Cell([[4.875106255294442, 7.694088527153576e-36, -8.29342732411687e-38], [-3.117169417270867e-36, 4.8751062552944395, -5.226904014012158e-18], [5.408629855107061e-37, -7.43273816166813e-18, 6.5648491224168195]]) forces = [[-8.86214293e-10 7.01622700e-09 -4.34239944e-09] [ 8.86214293e-10 -7.01622700e-09 -4.34239944e-09] [-7.01622700e-09 -8.86214293e-10 -4.34239944e-09] [ 7.01622700e-09 8.86214293e-10 -4.34239944e-09] [ 8.86214293e-10 7.01622700e-09 4.34239944e-09] [-8.86214293e-10 -7.01622700e-09 4.34239944e-09] [ 7.01622700e-09 -8.86214293e-10 4.34239944e-09] [-7.01622700e-09 8.86214293e-10 4.34239944e-09] [-4.00143033e-09 -4.00143033e-09 4.28921081e-27] [ 4.00143033e-09 4.00143033e-09 -4.28888713e-27] [ 4.00143033e-09 -4.00143033e-09 4.29018182e-27] [-4.00143033e-09 4.00143033e-09 -4.29018182e-27]] stress = [-2.92675115e-10 -2.92675115e-10 6.81347721e-11 -2.22792146e-26 3.42920135e-47 -9.05279930e-64] energy per atom = -6.477507836033284 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.24374505 0.07839595 0.16640477] [0.28644073 0.28644073 0. ]] spacegroup = 92 cell = [[5.1391, 0, 0], [0, 5.1391, 0], [0, 0, 7.2027]] ========================================= Step Time Energy fmax BFGS: 0 16:15:57 -78.376902 0.394250 BFGS: 1 16:15:57 -78.382176 0.391799 BFGS: 2 16:15:57 -78.400095 0.303771 BFGS: 3 16:15:57 -78.423892 0.239684 BFGS: 4 16:15:57 -78.444407 0.241870 BFGS: 5 16:15:57 -78.461420 0.280716 BFGS: 6 16:15:57 -78.481270 0.298545 BFGS: 7 16:15:57 -78.503170 0.330252 BFGS: 8 16:15:57 -78.524935 0.363720 BFGS: 9 16:15:57 -78.547191 0.393144 BFGS: 10 16:15:57 -78.571254 0.430353 BFGS: 11 16:15:57 -78.595457 0.443745 BFGS: 12 16:15:57 -78.621226 0.452480 BFGS: 13 16:15:57 -78.648144 0.452230 BFGS: 14 16:15:57 -78.675785 0.442752 BFGS: 15 16:15:57 -78.703596 0.424180 BFGS: 16 16:15:57 -78.730938 0.396719 BFGS: 17 16:15:57 -78.757143 0.360579 BFGS: 18 16:15:57 -78.781540 0.331237 BFGS: 19 16:15:57 -78.803478 0.292235 BFGS: 20 16:15:57 -78.822329 0.239859 BFGS: 21 16:15:57 -78.837492 0.231751 BFGS: 22 16:15:57 -78.848424 0.209781 BFGS: 23 16:15:57 -78.854692 0.160609 BFGS: 24 16:15:57 -78.860616 0.157653 BFGS: 25 16:15:57 -78.870440 0.159354 BFGS: 26 16:15:57 -78.874146 0.109548 BFGS: 27 16:15:58 -78.876431 0.063125 BFGS: 28 16:15:58 -78.878163 0.031222 BFGS: 29 16:15:58 -78.879367 0.029491 BFGS: 30 16:15:58 -78.879656 0.022126 BFGS: 31 16:15:58 -78.879755 0.077435 BFGS: 32 16:15:58 -78.875931 0.141392 BFGS: 33 16:15:58 -78.880028 0.051873 BFGS: 34 16:15:58 -78.880208 0.055558 BFGS: 35 16:15:58 -78.880559 0.076984 BFGS: 36 16:15:58 -78.880578 0.073900 BFGS: 37 16:15:58 -78.880586 0.067429 BFGS: 38 16:15:58 -78.880590 0.066440 BFGS: 39 16:15:58 -78.880651 0.057726 BFGS: 40 16:15:58 -78.880767 0.047392 BFGS: 41 16:15:58 -78.881070 0.030082 BFGS: 42 16:15:58 -78.881532 0.035872 BFGS: 43 16:15:58 -78.881965 0.024608 BFGS: 44 16:15:58 -78.882145 0.007741 BFGS: 45 16:15:58 -78.882183 0.004053 BFGS: 46 16:15:59 -78.882187 0.004094 BFGS: 47 16:15:59 -78.882189 0.004083 BFGS: 48 16:15:59 -78.882192 0.003931 BFGS: 49 16:15:59 -78.882194 0.004783 BFGS: 50 16:15:59 -78.882193 0.005675 BFGS: 51 16:15:59 -78.882184 0.004316 BFGS: 52 16:15:59 -78.882174 0.001576 BFGS: 53 16:16:00 -78.882173 0.000190 BFGS: 54 16:16:00 -78.882173 0.000015 BFGS: 55 16:16:00 -78.882173 0.000002 BFGS: 56 16:16:00 -78.882173 0.000000 BFGS: 57 16:16:00 -78.882173 0.000000 Minimization converged after 57 steps. Maximum force component: 4.246635679596758e-10 eV/Angstrom Maximum stress component: 1.723044405380756e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.23298875 0.1308641 0.19569189] [0.76701125 0.8691359 0.69569189] [0.3691359 0.73298875 0.44569189] [0.6308641 0.26701125 0.94569189] [0.26701125 0.6308641 0.05430811] [0.73298875 0.3691359 0.55430811] [0.1308641 0.23298875 0.80430811] [0.8691359 0.76701125 0.30430811] [0.31247112 0.31247112 0. ] [0.68752888 0.68752888 0.5 ] [0.18752888 0.81247112 0.25 ] [0.81247112 0.18752888 0.75 ]] cellpar = Cell([[4.875106255452109, 4.537791933522585e-36, -6.6244312846210395e-37], [-5.5588699637887265e-36, 4.875106255452108, 2.067007185338666e-17], [-1.2342903558627905e-37, 2.783527919798534e-17, 6.5648491223920615]]) forces = [[-4.24663568e-10 -2.76641375e-10 2.99063534e-10] [ 4.24663568e-10 2.76641375e-10 2.99063534e-10] [ 2.76641375e-10 -4.24663568e-10 2.99063534e-10] [-2.76641375e-10 4.24663568e-10 2.99063534e-10] [ 4.24663568e-10 -2.76641375e-10 -2.99063534e-10] [-4.24663568e-10 2.76641375e-10 -2.99063534e-10] [-2.76641375e-10 -4.24663568e-10 -2.99063534e-10] [ 2.76641375e-10 4.24663568e-10 -2.99063534e-10] [-3.21978306e-11 -3.21978306e-11 -1.36516301e-28] [ 3.21978306e-11 3.21978306e-11 1.37810989e-28] [ 3.21978306e-11 -3.21978306e-11 -1.31337548e-28] [-3.21978306e-11 3.21978306e-11 1.39105677e-28]] stress = [-1.72304441e-11 -1.72304441e-11 2.51045782e-12 -1.69932257e-27 -2.46485626e-32 2.73654017e-48] energy per atom = -6.477507836030899 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0