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 15:40:30 -342.751780 1.032962 BFGS: 1 15:40:30 -343.028301 0.838800 BFGS: 2 15:40:31 -343.202709 0.841412 BFGS: 3 15:40:31 -343.447588 0.849844 BFGS: 4 15:40:32 -343.638939 0.903699 BFGS: 5 15:40:32 -343.819407 0.960620 BFGS: 6 15:40:33 -343.976615 0.975751 BFGS: 7 15:40:33 -344.083823 0.908015 BFGS: 8 15:40:34 -344.148901 0.766471 BFGS: 9 15:40:35 -344.211826 0.615354 BFGS: 10 15:40:36 -344.290107 0.533592 BFGS: 11 15:40:37 -344.377307 0.529112 BFGS: 12 15:40:38 -344.463567 0.473084 BFGS: 13 15:40:39 -344.541309 0.386132 BFGS: 14 15:40:40 -344.605125 0.281354 BFGS: 15 15:40:41 -344.651469 0.168607 BFGS: 16 15:40:42 -344.678321 0.067679 BFGS: 17 15:40:43 -344.685061 0.059479 BFGS: 18 15:40:44 -344.685207 0.061757 BFGS: 19 15:40:44 -344.685707 0.069476 BFGS: 20 15:40:45 -344.686196 0.074685 BFGS: 21 15:40:45 -344.687973 0.105689 BFGS: 22 15:40:46 -344.690708 0.158354 BFGS: 23 15:40:47 -344.693561 0.189082 BFGS: 24 15:40:47 -344.696575 0.207778 BFGS: 25 15:40:48 -344.699707 0.218878 BFGS: 26 15:40:48 -344.702910 0.224628 BFGS: 27 15:40:49 -344.706144 0.226345 BFGS: 28 15:40:49 -344.709372 0.224903 BFGS: 29 15:40:50 -344.708337 0.220957 BFGS: 30 15:40:50 -344.711493 0.211028 BFGS: 31 15:40:51 -344.714474 0.200945 BFGS: 32 15:40:51 -344.717298 0.190205 BFGS: 33 15:40:52 -344.719959 0.178899 BFGS: 34 15:40:53 -344.722450 0.167120 BFGS: 35 15:40:53 -344.724764 0.154948 BFGS: 36 15:40:54 -344.726897 0.142446 BFGS: 37 15:40:54 -344.728843 0.129668 BFGS: 38 15:40:55 -344.730597 0.116658 BFGS: 39 15:40:55 -344.732156 0.103454 BFGS: 40 15:40:56 -344.733518 0.090085 BFGS: 41 15:40:56 -344.734679 0.076578 BFGS: 42 15:40:57 -344.735637 0.062954 BFGS: 43 15:40:58 -344.736390 0.049232 BFGS: 44 15:40:58 -344.736935 0.035429 BFGS: 45 15:40:59 -344.737272 0.021560 BFGS: 46 15:40:59 -344.737397 0.007648 BFGS: 47 15:41:00 -344.737378 0.000276 BFGS: 48 15:41:00 -344.737380 0.000184 BFGS: 49 15:41:01 -344.737380 0.000083 BFGS: 50 15:41:01 -344.737380 0.000054 BFGS: 51 15:41:02 -344.737380 0.000002 BFGS: 52 15:41:02 -344.737380 0.000000 BFGS: 53 15:41:02 -344.737380 0.000000 Minimization converged after 53 steps. Maximum force component: 1.5920378000757033e-09 eV/Angstrom Maximum stress component: 2.6800030271246493e-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 1.30910442e-32 0.00000000e+00] [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 1.40088219e-32] [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 2.51750849e-33 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([[14.133798386715181, 6.44642408339112e-17, 5.072360506144722e-19], [-7.066899193357591, 12.24022845486285, 1.2109478017397948e-17], [1.8351213298592093e-19, 1.794792409644544e-16, 5.127137041379615]]) forces = [[-7.92860515e-28 8.23964817e-28 -6.90278053e-28] [-5.94645386e-28 3.43318674e-28 5.75231711e-29] [ 6.34288412e-28 -2.74654939e-28 -5.75231711e-28] [ 1.64711023e-47 1.61091307e-44 4.60185369e-28] [-8.32503541e-28 4.80646143e-28 -5.75231711e-29] [-7.92860515e-29 4.11982408e-28 -4.60185369e-28] [-1.11000472e-27 8.23964817e-28 -6.90278053e-28] [-6.34288412e-28 5.49309878e-28 5.32060413e-46] [ 9.51432618e-28 -5.49309878e-28 -6.90278053e-28] [-1.58572103e-28 1.37327469e-27 -6.90278053e-28] [-1.18898106e-27 -4.11982408e-28 -1.42291204e-28] [ 3.17144206e-28 -5.49309878e-28 -1.72569513e-27] [-3.17144206e-28 -5.49309878e-28 -5.66205581e-46] [ 1.42714893e-27 8.23964817e-28 -1.15046342e-28] [-1.11000472e-27 8.23964817e-28 8.05324395e-28] [-1.58572103e-28 1.37327469e-27 -6.90278053e-28] [-1.26857682e-27 -5.49309878e-28 -6.00350749e-46] [ 3.17144206e-28 -5.49309878e-28 -1.84074148e-27] [-2.23781151e-10 -1.02066561e-27 2.07304913e-29] [ 1.11890575e-10 -1.93800161e-10 -1.89033584e-28] [ 1.11890575e-10 1.93800161e-10 1.01342527e-28] [-2.23781151e-10 -1.29532055e-27 1.07015248e-28] [ 1.11890575e-10 -1.93800161e-10 1.53409044e-28] [ 1.11890575e-10 1.93800161e-10 1.13476321e-28] [-2.23781151e-10 -1.02066561e-27 4.94920768e-29] [ 1.11890575e-10 -1.93800161e-10 -1.91729983e-28] [ 1.11890575e-10 1.93800161e-10 1.42237906e-28] [ 2.23781151e-10 1.22665682e-27 2.62222842e-28] [-1.11890575e-10 1.93800161e-10 2.78014740e-28] [-1.11890575e-10 -1.93800161e-10 -1.43810805e-28] [ 2.23781151e-10 7.46010673e-28 6.55542653e-29] [-1.11890575e-10 1.93800161e-10 1.05445226e-28] [-1.11890575e-10 -1.93800161e-10 1.57002168e-30] [ 2.23781151e-10 1.15799308e-27 9.07206527e-29] [-1.11890575e-10 1.93800161e-10 2.44970919e-29] [-1.11890575e-10 -1.93800161e-10 -1.42237906e-28] [-4.95544212e-10 2.86102584e-10 1.59203780e-09] [ 1.24633480e-25 -5.72205168e-10 1.59203780e-09] [ 4.95544212e-10 2.86102584e-10 1.59203780e-09] [ 4.95544212e-10 -2.86102584e-10 -1.59203780e-09] [-4.95544212e-10 -2.86102584e-10 -1.59203780e-09] [ 1.84028395e-26 5.72205168e-10 -1.59203780e-09] [-4.95544212e-10 2.86102584e-10 1.59203780e-09] [-1.84028395e-26 -5.72205168e-10 1.59203780e-09] [ 4.95544212e-10 2.86102584e-10 1.59203780e-09] [ 4.95544212e-10 -2.86102584e-10 -1.59203780e-09] [-4.95544212e-10 -2.86102584e-10 -1.59203780e-09] [-1.30663503e-25 5.72205168e-10 -1.59203780e-09] [-4.95544212e-10 2.86102584e-10 1.59203780e-09] [ 3.93259714e-26 -5.72205168e-10 1.59203780e-09] [ 4.95544212e-10 2.86102584e-10 1.59203780e-09] [ 4.95544212e-10 -2.86102584e-10 -1.59203780e-09] [-4.95544212e-10 -2.86102584e-10 -1.59203780e-09] [ 5.80415825e-26 5.72205168e-10 -1.59203780e-09]] stress = [ 2.68000303e-11 2.68000303e-11 2.26531467e-11 -7.80726647e-28 5.96977428e-29 4.78843056e-27] energy per atom = -6.288018935652202 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0