element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: AB3C_oI20_74_e_eg_a Parameter names: ['a', 'b/a', 'c/a', 'z2', 'z3', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1015', '1.4095854', '1.0039792', '0.50154772', '0.038821765', '0.98017833'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0.25 0.50154772] [0. 0.25 0.03882177] [0.25 0.98017833 0.25 ] [0. 0. 0. ]] spacegroup = 74 cell = [[5.1015, 0, 0], [0, 7.191, 0], [0, 0, 5.1218]] ========================================= Step Time Energy fmax BFGS: 0 12:14:15 -98.041827 6.705566 BFGS: 1 12:14:15 -99.158197 6.534782 BFGS: 2 12:14:15 -100.273750 6.392993 BFGS: 3 12:14:15 -101.388581 6.253049 BFGS: 4 12:14:16 -102.511447 6.130465 BFGS: 5 12:14:16 -103.643467 6.009993 BFGS: 6 12:14:16 -104.785314 5.892007 BFGS: 7 12:14:16 -105.935279 5.784178 BFGS: 8 12:14:16 -107.092515 5.687599 BFGS: 9 12:14:16 -108.253258 5.602796 BFGS: 10 12:14:16 -109.415345 5.529277 BFGS: 11 12:14:16 -110.576870 5.467451 BFGS: 12 12:14:16 -111.736140 5.416870 BFGS: 13 12:14:17 -112.891960 5.376416 BFGS: 14 12:14:17 -114.043848 5.344020 BFGS: 15 12:14:17 -115.192902 5.321675 BFGS: 16 12:14:17 -116.342327 5.305289 BFGS: 17 12:14:18 -117.497755 5.213083 BFGS: 18 12:14:18 -118.689589 5.178322 BFGS: 19 12:14:18 -119.932100 5.166524 BFGS: 20 12:14:19 -121.235557 5.167820 BFGS: 21 12:14:19 -122.615878 5.104182 BFGS: 22 12:14:19 -124.141951 5.654926 BFGS: 23 12:14:19 -126.358214 5.093353 BFGS: 24 12:14:19 -126.300980 2.784483 BFGS: 25 12:14:19 -126.588503 2.151333 BFGS: 26 12:14:19 -126.764410 3.211573 BFGS: 27 12:14:19 -126.874704 0.835059 BFGS: 28 12:14:19 -126.951457 0.569408 BFGS: 29 12:14:19 -127.020255 0.611310 BFGS: 30 12:14:19 -127.079987 0.577365 BFGS: 31 12:14:19 -127.132462 0.514112 BFGS: 32 12:14:19 -127.178306 0.441447 BFGS: 33 12:14:20 -127.217683 0.366655 BFGS: 34 12:14:20 -127.250397 0.329113 BFGS: 35 12:14:20 -127.275861 0.316424 BFGS: 36 12:14:20 -127.293075 0.281256 BFGS: 37 12:14:20 -127.300809 0.300207 BFGS: 38 12:14:20 -127.304009 0.232077 BFGS: 39 12:14:21 -127.312959 0.585985 BFGS: 40 12:14:21 -127.319636 0.673345 BFGS: 41 12:14:21 -127.333549 0.709528 BFGS: 42 12:14:21 -127.348008 0.690223 BFGS: 43 12:14:21 -127.362588 0.645346 BFGS: 44 12:14:21 -127.376918 0.602207 BFGS: 45 12:14:22 -127.390726 0.570798 BFGS: 46 12:14:22 -127.403806 0.529002 BFGS: 47 12:14:22 -127.415981 0.478939 BFGS: 48 12:14:22 -127.427089 0.421874 BFGS: 49 12:14:22 -127.436975 0.358614 BFGS: 50 12:14:22 -127.445489 0.289719 BFGS: 51 12:14:22 -127.452484 0.215621 BFGS: 52 12:14:22 -127.457812 0.136710 BFGS: 53 12:14:22 -127.461323 0.063935 BFGS: 54 12:14:22 -127.462868 0.097100 BFGS: 55 12:14:22 -127.463173 0.085996 BFGS: 56 12:14:22 -127.463730 0.032802 BFGS: 57 12:14:23 -127.463783 0.036707 BFGS: 58 12:14:23 -127.463888 0.036529 BFGS: 59 12:14:23 -127.464067 0.029255 BFGS: 60 12:14:23 -127.464422 0.027974 BFGS: 61 12:14:23 -127.464911 0.036623 BFGS: 62 12:14:23 -127.465334 0.037133 BFGS: 63 12:14:23 -127.465519 0.025500 BFGS: 64 12:14:23 -127.465556 0.010246 BFGS: 65 12:14:23 -127.465563 0.002654 BFGS: 66 12:14:23 -127.465563 0.000434 BFGS: 67 12:14:23 -127.465564 0.000074 BFGS: 68 12:14:23 -127.465564 0.000011 BFGS: 69 12:14:23 -127.465564 0.000005 BFGS: 70 12:14:23 -127.465564 0.000004 BFGS: 71 12:14:23 -127.465564 0.000000 BFGS: 72 12:14:23 -127.465564 0.000000 BFGS: 73 12:14:23 -127.465564 0.000000 Minimization converged after 73 steps. Maximum force component: 8.00747222936568e-09 eV/Angstrom Maximum stress component: 5.522359544455763e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[4.44120823e-36 2.50000000e-01 4.85835894e-01] [5.24507416e-35 7.50000000e-01 5.14164106e-01] [5.00000000e-01 7.50000000e-01 9.85835894e-01] [5.00000000e-01 2.50000000e-01 1.41641060e-02] [1.99045169e-35 2.50000000e-01 1.10539322e-01] [0.00000000e+00 7.50000000e-01 8.89460678e-01] [5.00000000e-01 7.50000000e-01 6.10539322e-01] [5.00000000e-01 2.50000000e-01 3.89460678e-01] [2.50000000e-01 9.49545354e-01 2.50000000e-01] [7.50000000e-01 5.50454646e-01 2.50000000e-01] [7.50000000e-01 4.49545354e-01 7.50000000e-01] [2.50000000e-01 5.04546459e-02 7.50000000e-01] [7.50000000e-01 5.04546459e-02 7.50000000e-01] [2.50000000e-01 4.49545354e-01 7.50000000e-01] [2.50000000e-01 5.50454646e-01 2.50000000e-01] [7.50000000e-01 9.49545354e-01 2.50000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[5.38004627543497, 5.975821781146072e-37, 0.0], [5.722128595929643e-36, 7.558483595785263, 0.0], [0.0, 0.0, 5.686315191758824]]) forces = [[-3.61117084e-65 -4.77007377e-29 4.09155502e-09] [ 3.61117084e-65 4.77007377e-29 -4.09155502e-09] [-8.48821635e-30 -4.77007377e-29 4.09155502e-09] [ 8.48821635e-30 4.77007377e-29 -4.09155502e-09] [-6.63141902e-32 3.66341665e-26 -8.00747223e-09] [ 9.94712854e-32 -3.66341665e-26 8.00747223e-09] [-6.63141902e-32 2.44227777e-26 -8.00747223e-09] [ 1.32628380e-31 2.44227777e-26 8.00747223e-09] [-5.21516013e-26 1.06060454e-09 -1.14834221e-26] [-8.02927662e-46 -1.06060454e-09 -3.67469507e-26] [ 8.69193354e-27 1.06060454e-09 9.18673766e-27] [-1.73838671e-26 -1.06060454e-09 -2.06701597e-26] [ 5.21516013e-26 -1.06060454e-09 1.14834221e-26] [ 8.02927662e-46 1.06060454e-09 -3.67469507e-26] [-8.69193354e-27 -1.06060454e-09 -9.18673766e-27] [ 8.69193354e-27 1.06060454e-09 -6.89005325e-27] [ 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]] stress = [-9.41309623e-11 5.52235954e-10 1.85608454e-10 0.00000000e+00 0.00000000e+00 1.58916756e-28] energy per atom = -6.271847896194967 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0