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 09:23:16 -342.751780 1.032962 BFGS: 1 09:23:16 -343.028301 0.838800 BFGS: 2 09:23:16 -343.202709 0.841412 BFGS: 3 09:23:16 -343.447588 0.849844 BFGS: 4 09:23:16 -343.638939 0.903699 BFGS: 5 09:23:16 -343.819407 0.960620 BFGS: 6 09:23:16 -343.976615 0.975751 BFGS: 7 09:23:17 -344.083823 0.908015 BFGS: 8 09:23:17 -344.148901 0.766471 BFGS: 9 09:23:17 -344.211826 0.615354 BFGS: 10 09:23:17 -344.290107 0.533592 BFGS: 11 09:23:18 -344.377307 0.529112 BFGS: 12 09:23:18 -344.463567 0.473084 BFGS: 13 09:23:19 -344.541309 0.386132 BFGS: 14 09:23:19 -344.605125 0.281354 BFGS: 15 09:23:20 -344.651469 0.168607 BFGS: 16 09:23:21 -344.678321 0.067679 BFGS: 17 09:23:22 -344.685061 0.059479 BFGS: 18 09:23:22 -344.685207 0.061757 BFGS: 19 09:23:23 -344.685707 0.069476 BFGS: 20 09:23:23 -344.686196 0.074685 BFGS: 21 09:23:24 -344.687973 0.105689 BFGS: 22 09:23:24 -344.690708 0.158354 BFGS: 23 09:23:25 -344.693561 0.189082 BFGS: 24 09:23:25 -344.696575 0.207778 BFGS: 25 09:23:26 -344.699707 0.218878 BFGS: 26 09:23:26 -344.702910 0.224628 BFGS: 27 09:23:26 -344.706144 0.226345 BFGS: 28 09:23:27 -344.709372 0.224903 BFGS: 29 09:23:27 -344.708337 0.220957 BFGS: 30 09:23:28 -344.711493 0.211028 BFGS: 31 09:23:28 -344.714474 0.200945 BFGS: 32 09:23:28 -344.717298 0.190205 BFGS: 33 09:23:28 -344.719959 0.178899 BFGS: 34 09:23:29 -344.722450 0.167120 BFGS: 35 09:23:29 -344.724764 0.154948 BFGS: 36 09:23:29 -344.726897 0.142446 BFGS: 37 09:23:30 -344.728843 0.129668 BFGS: 38 09:23:30 -344.730597 0.116658 BFGS: 39 09:23:31 -344.732157 0.103454 BFGS: 40 09:23:31 -344.733518 0.090085 BFGS: 41 09:23:31 -344.734679 0.076578 BFGS: 42 09:23:32 -344.735637 0.062954 BFGS: 43 09:23:32 -344.736390 0.049232 BFGS: 44 09:23:32 -344.736935 0.035429 BFGS: 45 09:23:33 -344.737272 0.021560 BFGS: 46 09:23:33 -344.737397 0.007648 BFGS: 47 09:23:33 -344.737378 0.000276 BFGS: 48 09:23:34 -344.737380 0.000184 BFGS: 49 09:23:34 -344.737380 0.000083 BFGS: 50 09:23:34 -344.737380 0.000054 BFGS: 51 09:23:35 -344.737380 0.000002 BFGS: 52 09:23:35 -344.737380 0.000000 BFGS: 53 09:23:35 -344.737380 0.000000 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