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_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_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 15:12:36 -359.522980 0.8630 BFGS: 1 15:12:36 -359.810210 0.8581 BFGS: 2 15:12:37 -360.174040 0.8117 BFGS: 3 15:12:37 -360.225074 0.8109 BFGS: 4 15:12:37 -360.374689 0.7940 BFGS: 5 15:12:37 -360.485607 0.7747 BFGS: 6 15:12:37 -360.580167 0.7549 BFGS: 7 15:12:37 -360.667038 0.7349 BFGS: 8 15:12:37 -360.750215 0.7149 BFGS: 9 15:12:37 -360.831585 0.6949 BFGS: 10 15:12:37 -360.912025 0.6748 BFGS: 11 15:12:37 -360.991918 0.6546 BFGS: 12 15:12:37 -361.071398 0.6344 BFGS: 13 15:12:37 -361.150469 0.6142 BFGS: 14 15:12:37 -361.229071 0.5938 BFGS: 15 15:12:37 -361.307106 0.5735 BFGS: 16 15:12:37 -361.384461 0.5530 BFGS: 17 15:12:37 -361.461009 0.5325 BFGS: 18 15:12:38 -361.536623 0.5120 BFGS: 19 15:12:38 -361.611167 0.4913 BFGS: 20 15:12:38 -361.684507 0.4707 BFGS: 21 15:12:38 -361.756506 0.4499 BFGS: 22 15:12:38 -361.827025 0.4291 BFGS: 23 15:12:38 -361.895926 0.4083 BFGS: 24 15:12:38 -361.963067 0.3874 BFGS: 25 15:12:38 -362.028308 0.3665 BFGS: 26 15:12:38 -362.091507 0.3455 BFGS: 27 15:12:38 -362.152520 0.3245 BFGS: 28 15:12:38 -362.211204 0.3034 BFGS: 29 15:12:38 -362.267414 0.2823 BFGS: 30 15:12:38 -362.321006 0.2651 BFGS: 31 15:12:38 -362.371832 0.2524 BFGS: 32 15:12:38 -362.419747 0.2388 BFGS: 33 15:12:38 -362.464601 0.2241 BFGS: 34 15:12:38 -362.506244 0.2086 BFGS: 35 15:12:39 -362.544523 0.1921 BFGS: 36 15:12:39 -362.579282 0.1747 BFGS: 37 15:12:39 -362.610360 0.1562 BFGS: 38 15:12:39 -362.637588 0.1367 BFGS: 39 15:12:39 -362.660787 0.1160 BFGS: 40 15:12:39 -362.679766 0.0940 BFGS: 41 15:12:39 -362.694311 0.0704 BFGS: 42 15:12:39 -362.704177 0.0456 BFGS: 43 15:12:39 -362.709083 0.0285 BFGS: 44 15:12:39 -362.710191 0.0281 BFGS: 45 15:12:39 -362.713527 0.0246 BFGS: 46 15:12:39 -362.715814 0.0272 BFGS: 47 15:12:39 -362.717273 0.0299 BFGS: 48 15:12:39 -362.718125 0.0274 BFGS: 49 15:12:39 -362.719276 0.0200 BFGS: 50 15:12:39 -362.720635 0.0142 BFGS: 51 15:12:39 -362.721545 0.0066 BFGS: 52 15:12:39 -362.721774 0.0030 BFGS: 53 15:12:39 -362.721795 0.0016 BFGS: 54 15:12:40 -362.721796 0.0015 BFGS: 55 15:12:40 -362.721797 0.0009 BFGS: 56 15:12:40 -362.721797 0.0003 BFGS: 57 15:12:40 -362.721798 0.0001 BFGS: 58 15:12:40 -362.721798 0.0000 BFGS: 59 15:12:40 -362.721798 0.0000 BFGS: 60 15:12:40 -362.721798 0.0000 BFGS: 61 15:12:40 -362.721798 0.0000 BFGS: 62 15:12:40 -362.721798 0.0000 BFGS: 63 15:12:40 -362.721798 0.0000 BFGS: 64 15:12:40 -362.721798 0.0000 BFGS: 65 15:12:40 -362.721798 0.0000 BFGS: 66 15:12:40 -362.721798 0.0000 BFGS: 67 15:12:40 -362.721798 0.0000 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