element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 16:31:14 -359.522980 0.862979 BFGS: 1 16:31:14 -359.810210 0.858078 BFGS: 2 16:31:14 -360.174040 0.811736 BFGS: 3 16:31:14 -360.225074 0.810942 BFGS: 4 16:31:14 -360.374689 0.793987 BFGS: 5 16:31:14 -360.485607 0.774732 BFGS: 6 16:31:14 -360.580167 0.754910 BFGS: 7 16:31:14 -360.667038 0.734936 BFGS: 8 16:31:14 -360.750215 0.714912 BFGS: 9 16:31:14 -360.831585 0.694855 BFGS: 10 16:31:14 -360.912025 0.674758 BFGS: 11 16:31:14 -360.991918 0.654614 BFGS: 12 16:31:14 -361.071398 0.634416 BFGS: 13 16:31:15 -361.150469 0.614159 BFGS: 14 16:31:16 -361.229071 0.593841 BFGS: 15 16:31:16 -361.307106 0.573462 BFGS: 16 16:31:16 -361.384461 0.553021 BFGS: 17 16:31:18 -361.461009 0.532519 BFGS: 18 16:31:19 -361.536623 0.511957 BFGS: 19 16:31:20 -361.611167 0.491337 BFGS: 20 16:31:21 -361.684507 0.470660 BFGS: 21 16:31:22 -361.756506 0.449929 BFGS: 22 16:31:22 -361.827025 0.429144 BFGS: 23 16:31:23 -361.895926 0.408309 BFGS: 24 16:31:24 -361.963067 0.387426 BFGS: 25 16:31:25 -362.028308 0.366495 BFGS: 26 16:31:25 -362.091507 0.345520 BFGS: 27 16:31:26 -362.152520 0.324502 BFGS: 28 16:31:26 -362.211204 0.303444 BFGS: 29 16:31:27 -362.267414 0.282348 BFGS: 30 16:31:27 -362.321006 0.265142 BFGS: 31 16:31:27 -362.371832 0.252418 BFGS: 32 16:31:28 -362.419747 0.238751 BFGS: 33 16:31:28 -362.464601 0.224149 BFGS: 34 16:31:28 -362.506244 0.208612 BFGS: 35 16:31:28 -362.544523 0.192131 BFGS: 36 16:31:29 -362.579282 0.174682 BFGS: 37 16:31:29 -362.610360 0.156228 BFGS: 38 16:31:29 -362.637588 0.136706 BFGS: 39 16:31:30 -362.660787 0.116016 BFGS: 40 16:31:30 -362.679766 0.093995 BFGS: 41 16:31:30 -362.694311 0.070359 BFGS: 42 16:31:30 -362.704177 0.045622 BFGS: 43 16:31:30 -362.709083 0.028508 BFGS: 44 16:31:30 -362.710191 0.028141 BFGS: 45 16:31:30 -362.713527 0.024611 BFGS: 46 16:31:31 -362.715814 0.027159 BFGS: 47 16:31:31 -362.717273 0.029919 BFGS: 48 16:31:31 -362.718125 0.027383 BFGS: 49 16:31:31 -362.719276 0.019975 BFGS: 50 16:31:31 -362.720635 0.014192 BFGS: 51 16:31:31 -362.721545 0.006611 BFGS: 52 16:31:31 -362.721774 0.002973 BFGS: 53 16:31:31 -362.721795 0.001586 BFGS: 54 16:31:31 -362.721796 0.001467 BFGS: 55 16:31:31 -362.721797 0.000937 BFGS: 56 16:31:32 -362.721797 0.000300 BFGS: 57 16:31:32 -362.721798 0.000094 BFGS: 58 16:31:32 -362.721798 0.000049 BFGS: 59 16:31:32 -362.721798 0.000019 BFGS: 60 16:31:32 -362.721798 0.000003 BFGS: 61 16:31:32 -362.721798 0.000002 BFGS: 62 16:31:32 -362.721798 0.000001 BFGS: 63 16:31:32 -362.721798 0.000000 BFGS: 64 16:31:32 -362.721798 0.000000 BFGS: 65 16:31:32 -362.721798 0.000000 BFGS: 66 16:31:33 -362.721798 0.000000 BFGS: 67 16:31:33 -362.721798 0.000000 Minimization converged after 67 steps. Maximum force component: 6.173831690549539e-09 eV/Angstrom Maximum stress component: 3.653423537533607e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.10933821 0.10933821 0.10933821] [0.89066179 0.89066179 0.10933821] [0.89066179 0.10933821 0.89066179] [0.10933821 0.89066179 0.89066179] [0.60933821 0.60933821 0.60933821] [0.39066179 0.39066179 0.60933821] [0.39066179 0.60933821 0.39066179] [0.60933821 0.39066179 0.39066179] [0.06805594 0.06805594 0.29254028] [0.93194406 0.93194406 0.29254028] [0.93194406 0.06805594 0.70745972] [0.06805594 0.93194406 0.70745972] [0.29254028 0.06805594 0.06805594] [0.29254028 0.93194406 0.93194406] [0.70745972 0.93194406 0.06805594] [0.70745972 0.06805594 0.93194406] [0.06805594 0.29254028 0.06805594] [0.93194406 0.29254028 0.93194406] [0.06805594 0.70745972 0.93194406] [0.93194406 0.70745972 0.06805594] [0.56805594 0.56805594 0.79254028] [0.43194406 0.43194406 0.79254028] [0.43194406 0.56805594 0.20745972] [0.56805594 0.43194406 0.20745972] [0.79254028 0.56805594 0.56805594] [0.79254028 0.43194406 0.43194406] [0.20745972 0.43194406 0.56805594] [0.20745972 0.56805594 0.43194406] [0.56805594 0.79254028 0.56805594] [0.43194406 0.79254028 0.43194406] [0.56805594 0.20745972 0.43194406] [0.43194406 0.20745972 0.56805594] [0.52136183 0.87031733 0.73685404] [0.47863817 0.12968267 0.73685404] [0.47863817 0.87031733 0.26314596] [0.52136183 0.12968267 0.26314596] [0.73685404 0.52136183 0.87031733] [0.73685404 0.47863817 0.12968267] [0.26314596 0.47863817 0.87031733] [0.26314596 0.52136183 0.12968267] [0.87031733 0.73685404 0.52136183] [0.12968267 0.73685404 0.47863817] [0.87031733 0.26314596 0.47863817] [0.12968267 0.26314596 0.52136183] [0.87031733 0.52136183 0.73685404] [0.12968267 0.47863817 0.73685404] [0.87031733 0.47863817 0.26314596] [0.12968267 0.52136183 0.26314596] [0.52136183 0.73685404 0.87031733] [0.47863817 0.73685404 0.12968267] [0.47863817 0.26314596 0.87031733] [0.52136183 0.26314596 0.12968267] [0.73685404 0.87031733 0.52136183] [0.73685404 0.12968267 0.47863817] [0.26314596 0.87031733 0.47863817] [0.26314596 0.12968267 0.52136183] [0.02136183 0.37031733 0.23685404] [0.97863817 0.62968267 0.23685404] [0.97863817 0.37031733 0.76314596] [0.02136183 0.62968267 0.76314596] [0.23685404 0.02136183 0.37031733] [0.23685404 0.97863817 0.62968267] [0.76314596 0.97863817 0.37031733] [0.76314596 0.02136183 0.62968267] [0.37031733 0.23685404 0.02136183] [0.62968267 0.23685404 0.97863817] [0.37031733 0.76314596 0.97863817] [0.62968267 0.76314596 0.02136183] [0.37031733 0.02136183 0.23685404] [0.62968267 0.97863817 0.23685404] [0.37031733 0.97863817 0.76314596] [0.62968267 0.02136183 0.76314596] [0.02136183 0.23685404 0.37031733] [0.97863817 0.23685404 0.62968267] [0.97863817 0.76314596 0.37031733] [0.02136183 0.76314596 0.62968267] [0.23685404 0.37031733 0.02136183] [0.23685404 0.62968267 0.97863817] [0.76314596 0.37031733 0.97863817] [0.76314596 0.62968267 0.02136183]] cellpar = Cell([[12.171912479787578, -1.956652799149955e-32, -4.459382832736839e-33], [-3.4372785344441437e-32, 12.171912479787578, -2.8460618197205726e-18], [4.459578877778404e-33, -2.8460618197203973e-18, 12.171912479787578]]) forces = [[-1.00020270e-31 -1.00020270e-31 -1.00020270e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.55360990e-09 -1.55360990e-09 -1.55360990e-09] [ 1.55360990e-09 1.55360990e-09 -1.55360990e-09] [ 1.55360990e-09 -1.55360990e-09 1.55360990e-09] [-1.55360990e-09 1.55360990e-09 1.55360990e-09] [-1.55360990e-09 -1.55360990e-09 -1.55360990e-09] [ 1.55360990e-09 1.55360990e-09 -1.55360990e-09] [ 1.55360990e-09 -1.55360990e-09 1.55360990e-09] [-1.55360990e-09 1.55360990e-09 1.55360990e-09] [-2.94249887e-09 -2.94249887e-09 6.17383169e-09] [ 2.94249887e-09 2.94249887e-09 6.17383169e-09] [ 2.94249887e-09 -2.94249887e-09 -6.17383169e-09] [-2.94249887e-09 2.94249887e-09 -6.17383169e-09] [ 6.17383169e-09 -2.94249887e-09 -2.94249887e-09] [ 6.17383169e-09 2.94249887e-09 2.94249887e-09] [-6.17383169e-09 2.94249887e-09 -2.94249887e-09] [-6.17383169e-09 -2.94249887e-09 2.94249887e-09] [-2.94249887e-09 6.17383169e-09 -2.94249887e-09] [ 2.94249887e-09 6.17383169e-09 2.94249887e-09] [-2.94249887e-09 -6.17383169e-09 2.94249887e-09] [ 2.94249887e-09 -6.17383169e-09 -2.94249887e-09] [-2.94249887e-09 -2.94249887e-09 6.17383169e-09] [ 2.94249887e-09 2.94249887e-09 6.17383169e-09] [ 2.94249887e-09 -2.94249887e-09 -6.17383169e-09] [-2.94249887e-09 2.94249887e-09 -6.17383169e-09] [ 6.17383169e-09 -2.94249887e-09 -2.94249887e-09] [ 6.17383169e-09 2.94249887e-09 2.94249887e-09] [-6.17383169e-09 2.94249887e-09 -2.94249887e-09] [-6.17383169e-09 -2.94249887e-09 2.94249887e-09] [-2.94249887e-09 6.17383169e-09 -2.94249887e-09] [ 2.94249887e-09 6.17383169e-09 2.94249887e-09] [-2.94249887e-09 -6.17383169e-09 2.94249887e-09] [ 2.94249887e-09 -6.17383169e-09 -2.94249887e-09] [-1.09960597e-09 -5.09985444e-10 2.64348804e-09] [ 1.09960597e-09 5.09985444e-10 2.64348804e-09] [ 1.09960597e-09 -5.09985444e-10 -2.64348804e-09] [-1.09960597e-09 5.09985444e-10 -2.64348804e-09] [ 2.64348804e-09 -1.09960597e-09 -5.09985444e-10] [ 2.64348804e-09 1.09960597e-09 5.09985444e-10] [-2.64348804e-09 1.09960597e-09 -5.09985444e-10] [-2.64348804e-09 -1.09960597e-09 5.09985444e-10] [-5.09985444e-10 2.64348804e-09 -1.09960597e-09] [ 5.09985444e-10 2.64348804e-09 1.09960597e-09] [-5.09985444e-10 -2.64348804e-09 1.09960597e-09] [ 5.09985444e-10 -2.64348804e-09 -1.09960597e-09] [-5.09985444e-10 -1.09960597e-09 2.64348804e-09] [ 5.09985444e-10 1.09960597e-09 2.64348804e-09] [-5.09985444e-10 1.09960597e-09 -2.64348804e-09] [ 5.09985444e-10 -1.09960597e-09 -2.64348804e-09] [-1.09960597e-09 2.64348804e-09 -5.09985444e-10] [ 1.09960597e-09 2.64348804e-09 5.09985444e-10] [ 1.09960597e-09 -2.64348804e-09 -5.09985444e-10] [-1.09960597e-09 -2.64348804e-09 5.09985444e-10] [ 2.64348804e-09 -5.09985444e-10 -1.09960597e-09] [ 2.64348804e-09 5.09985444e-10 1.09960597e-09] [-2.64348804e-09 -5.09985444e-10 1.09960597e-09] [-2.64348804e-09 5.09985444e-10 -1.09960597e-09] [-1.09960597e-09 -5.09985444e-10 2.64348804e-09] [ 1.09960597e-09 5.09985444e-10 2.64348804e-09] [ 1.09960597e-09 -5.09985444e-10 -2.64348804e-09] [-1.09960597e-09 5.09985444e-10 -2.64348804e-09] [ 2.64348804e-09 -1.09960597e-09 -5.09985444e-10] [ 2.64348804e-09 1.09960597e-09 5.09985444e-10] [-2.64348804e-09 1.09960597e-09 -5.09985444e-10] [-2.64348804e-09 -1.09960597e-09 5.09985444e-10] [-5.09985444e-10 2.64348804e-09 -1.09960597e-09] [ 5.09985444e-10 2.64348804e-09 1.09960597e-09] [-5.09985444e-10 -2.64348804e-09 1.09960597e-09] [ 5.09985444e-10 -2.64348804e-09 -1.09960597e-09] [-5.09985444e-10 -1.09960597e-09 2.64348804e-09] [ 5.09985444e-10 1.09960597e-09 2.64348804e-09] [-5.09985444e-10 1.09960597e-09 -2.64348804e-09] [ 5.09985444e-10 -1.09960597e-09 -2.64348804e-09] [-1.09960597e-09 2.64348804e-09 -5.09985444e-10] [ 1.09960597e-09 2.64348804e-09 5.09985444e-10] [ 1.09960597e-09 -2.64348804e-09 -5.09985444e-10] [-1.09960597e-09 -2.64348804e-09 5.09985444e-10] [ 2.64348804e-09 -5.09985444e-10 -1.09960597e-09] [ 2.64348804e-09 5.09985444e-10 1.09960597e-09] [-2.64348804e-09 -5.09985444e-10 1.09960597e-09] [-2.64348804e-09 5.09985444e-10 -1.09960597e-09]] stress = [ 3.65342354e-11 3.65342354e-11 3.65342354e-11 4.26712771e-32 5.83425213e-60 -3.87512625e-59] energy per atom = -4.3527018418445556 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0