element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_166_def_h Parameter names: ['a', 'c/a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.494826', '0.34911994', '0.17719566', '0.80624867', '0.18497582'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0.5 ] [0.5 0. 0. ] [0.17719566 0. 0. ] [0.54042428 0.45957572 0.26582439]] spacegroup = 166 cell = [[14.4948, 0, 0], [-7.2474, 12.552865022775, 0], [0, 0, 5.0604]] ========================================= Step Time Energy fmax BFGS: 0 11:31:21 -342.751780 1.0330 BFGS: 1 11:31:21 -343.028301 0.8388 BFGS: 2 11:31:21 -343.202709 0.8414 BFGS: 3 11:31:21 -343.447588 0.8498 BFGS: 4 11:31:21 -343.638939 0.9037 BFGS: 5 11:31:21 -343.819407 0.9606 BFGS: 6 11:31:21 -343.976615 0.9758 BFGS: 7 11:31:21 -344.083823 0.9080 BFGS: 8 11:31:21 -344.148901 0.7665 BFGS: 9 11:31:21 -344.211826 0.6154 BFGS: 10 11:31:22 -344.290107 0.5336 BFGS: 11 11:31:22 -344.377307 0.5291 BFGS: 12 11:31:22 -344.463567 0.4731 BFGS: 13 11:31:23 -344.541309 0.3861 BFGS: 14 11:31:23 -344.605125 0.2814 BFGS: 15 11:31:23 -344.651469 0.1686 BFGS: 16 11:31:23 -344.678321 0.0677 BFGS: 17 11:31:23 -344.685061 0.0595 BFGS: 18 11:31:24 -344.685207 0.0618 BFGS: 19 11:31:24 -344.685707 0.0695 BFGS: 20 11:31:24 -344.686196 0.0747 BFGS: 21 11:31:24 -344.687973 0.1057 BFGS: 22 11:31:24 -344.690708 0.1584 BFGS: 23 11:31:24 -344.693561 0.1891 BFGS: 24 11:31:24 -344.696575 0.2078 BFGS: 25 11:31:25 -344.699707 0.2189 BFGS: 26 11:31:25 -344.702910 0.2246 BFGS: 27 11:31:25 -344.706144 0.2263 BFGS: 28 11:31:25 -344.709372 0.2249 BFGS: 29 11:31:26 -344.708337 0.2210 BFGS: 30 11:31:26 -344.711493 0.2110 BFGS: 31 11:31:26 -344.714474 0.2009 BFGS: 32 11:31:26 -344.717298 0.1902 BFGS: 33 11:31:27 -344.719959 0.1789 BFGS: 34 11:31:27 -344.722450 0.1671 BFGS: 35 11:31:27 -344.724764 0.1549 BFGS: 36 11:31:27 -344.726897 0.1424 BFGS: 37 11:31:27 -344.728843 0.1297 BFGS: 38 11:31:27 -344.730597 0.1167 BFGS: 39 11:31:28 -344.732157 0.1035 BFGS: 40 11:31:28 -344.733518 0.0901 BFGS: 41 11:31:28 -344.734679 0.0766 BFGS: 42 11:31:28 -344.735637 0.0630 BFGS: 43 11:31:28 -344.736390 0.0492 BFGS: 44 11:31:29 -344.736935 0.0354 BFGS: 45 11:31:29 -344.737272 0.0216 BFGS: 46 11:31:29 -344.737397 0.0076 BFGS: 47 11:31:29 -344.737378 0.0003 BFGS: 48 11:31:29 -344.737380 0.0002 BFGS: 49 11:31:30 -344.737380 0.0001 BFGS: 50 11:31:30 -344.737380 0.0001 BFGS: 51 11:31:30 -344.737380 0.0000 BFGS: 52 11:31:31 -344.737380 0.0000 BFGS: 53 11:31:31 -344.737380 0.0000 Minimization converged after 53 steps. Maximum force component: 1.5963851600528476e-09 eV/Angstrom Maximum stress component: 2.7215459085514432e-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', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [5.00000000e-01 2.45457078e-32 3.22106648e-33] [1.00000000e+00 5.00000000e-01 4.38788643e-17] [5.00000000e-01 5.00000000e-01 4.38788643e-17] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [1.86008841e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 1.86008841e-01 0.00000000e+00] [8.13991159e-01 8.13991159e-01 4.38788643e-17] [8.52675507e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 5.19342174e-01 3.33333333e-01] [4.80657826e-01 1.47324493e-01 3.33333333e-01] [5.19342174e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 8.52675507e-01 6.66666667e-01] [1.47324493e-01 4.80657826e-01 6.66666667e-01] [8.13991159e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 8.13991159e-01 4.38788643e-17] [1.86008841e-01 1.86008841e-01 0.00000000e+00] [4.80657826e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 1.47324493e-01 3.33333333e-01] [8.52675507e-01 5.19342174e-01 3.33333333e-01] [1.47324493e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 4.80657826e-01 6.66666667e-01] [5.19342174e-01 8.52675507e-01 6.66666667e-01] [5.39105892e-01 4.60894108e-01 2.58339159e-01] [5.39105892e-01 7.82117834e-02 2.58339159e-01] [9.21788217e-01 4.60894108e-01 2.58339159e-01] [4.60894108e-01 5.39105892e-01 7.41660841e-01] [7.82117834e-02 5.39105892e-01 7.41660841e-01] [4.60894108e-01 9.21788217e-01 7.41660841e-01] [2.05772558e-01 7.94227442e-01 5.91672492e-01] [2.05772558e-01 4.11545117e-01 5.91672492e-01] [5.88454883e-01 7.94227442e-01 5.91672492e-01] [1.27560775e-01 8.72439225e-01 7.49941744e-02] [7.44878450e-01 8.72439225e-01 7.49941744e-02] [1.27560775e-01 2.55121550e-01 7.49941744e-02] [8.72439225e-01 1.27560775e-01 9.25005826e-01] [8.72439225e-01 7.44878450e-01 9.25005826e-01] [2.55121550e-01 1.27560775e-01 9.25005826e-01] [7.94227442e-01 2.05772558e-01 4.08327508e-01] [4.11545117e-01 2.05772558e-01 4.08327508e-01] [7.94227442e-01 5.88454883e-01 4.08327508e-01]] cellpar = Cell([[14.13379838672523, -2.2456806369221348e-17, 5.072360505514333e-19], [-7.066899193362615, 12.240228454871549, 1.2109478016940392e-17], [1.8351213296185097e-19, 1.794792409644035e-16, 5.127137041371705]]) forces = [[-2.53715365e-27 -6.04053086e-44 -1.84074148e-27] [ 7.29431674e-27 5.49309878e-28 -3.68148295e-27] [ 2.45786760e-27 -2.05991204e-27 7.47801224e-28] [-7.92860515e-28 1.92258457e-27 2.07083416e-27] [-9.51432618e-28 -5.49309878e-28 1.15046342e-28] [ 1.58572103e-27 -5.49309878e-28 -5.52222443e-27] [-2.53715365e-27 -6.04053086e-44 -1.84074148e-27] [ 7.29431674e-27 5.49309878e-28 -3.68148295e-27] [ 2.53715365e-27 -2.19723951e-27 8.05324395e-28] [ 2.37858154e-27 -8.23964817e-28 -9.20370738e-28] [-1.58572103e-27 -5.49309878e-28 -6.11732472e-46] [-4.36073283e-28 6.86637347e-29 -1.49560245e-27] [-5.55002360e-28 -2.74654939e-28 5.75231711e-29] [ 2.85429785e-27 1.56012974e-44 5.75231711e-28] [ 3.05280614e-44 2.19723951e-27 -9.20370738e-28] [ 2.37858154e-27 -8.23964817e-28 -9.20370738e-28] [-1.58572103e-27 -5.49309878e-28 -6.11732472e-46] [-6.34288412e-28 -5.53741539e-44 -1.61064879e-27] [-2.14224530e-10 -1.10156292e-27 -2.80249088e-28] [ 1.07112265e-10 -1.85523885e-10 -5.28681140e-28] [ 1.07112265e-10 1.85523885e-10 6.69967392e-28] [-2.14224530e-10 6.15030445e-28 4.98350464e-29] [ 1.07112265e-10 -1.85523885e-10 -4.13634798e-28] [ 1.07112265e-10 1.85523885e-10 9.76781044e-28] [-2.14224530e-10 -1.10156292e-27 -2.66542395e-28] [ 1.07112265e-10 -1.85523885e-10 -4.71157969e-28] [ 1.07112265e-10 1.85523885e-10 7.24218371e-28] [ 2.14224530e-10 -6.57205672e-29 -3.94974073e-28] [-1.07112265e-10 1.85523885e-10 -9.82315447e-29] [-1.07112265e-10 -1.85523885e-10 -5.68782224e-28] [ 2.14224530e-10 1.10156292e-27 7.26727763e-28] [-1.07112265e-10 1.85523885e-10 5.28681140e-28] [-1.07112265e-10 -1.85523885e-10 -6.70290398e-28] [ 2.14224530e-10 2.94316759e-30 -4.31824854e-28] [-1.07112265e-10 1.85523885e-10 -7.53121562e-29] [-1.07112265e-10 -1.85523885e-10 -4.65364101e-28] [-4.63301177e-10 2.67487059e-10 1.59638516e-09] [ 7.02944193e-26 -5.34974118e-10 1.59638516e-09] [ 4.63301177e-10 2.67487059e-10 1.59638516e-09] [ 4.63301177e-10 -2.67487059e-10 -1.59638516e-09] [-4.63301177e-10 -2.67487059e-10 -1.59638516e-09] [-7.02944193e-26 5.34974118e-10 -1.59638516e-09] [-4.63301177e-10 2.67487059e-10 1.59638516e-09] [-2.10431120e-26 -5.34974118e-10 1.59638516e-09] [ 4.63301177e-10 2.67487059e-10 1.59638516e-09] [ 4.63301177e-10 -2.67487059e-10 -1.59638516e-09] [-4.63301177e-10 -2.67487059e-10 -1.59638516e-09] [-1.85956310e-26 5.34974118e-10 -1.59638516e-09] [-4.63301177e-10 2.67487059e-10 1.59638516e-09] [-2.70731347e-26 -5.34974118e-10 1.59638516e-09] [ 4.63301177e-10 2.67487059e-10 1.59638516e-09] [ 4.63301177e-10 -2.67487059e-10 -1.59638516e-09] [-4.63301177e-10 -2.67487059e-10 -1.59638516e-09] [ 1.24440689e-25 5.34974118e-10 -1.59638516e-09]] stress = [ 2.72154591e-11 2.72154591e-11 2.17946880e-11 -8.00546915e-28 5.85758730e-29 1.30633562e-27] energy per atom = -6.288018935518851 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0