element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 14:22:50 -209.663315 0.2834 BFGS: 1 14:22:51 -209.689821 0.2756 BFGS: 2 14:22:51 -209.735590 0.2423 BFGS: 3 14:22:52 -209.739539 0.2369 BFGS: 4 14:22:52 -209.759257 0.2019 BFGS: 5 14:22:52 -209.770047 0.1810 BFGS: 6 14:22:52 -209.789721 0.1774 BFGS: 7 14:22:52 -209.808983 0.1864 BFGS: 8 14:22:52 -209.827595 0.1657 BFGS: 9 14:22:52 -209.843609 0.1169 BFGS: 10 14:22:52 -209.853430 0.0547 BFGS: 11 14:22:52 -209.854663 0.0326 BFGS: 12 14:22:52 -209.855029 0.0084 BFGS: 13 14:22:52 -209.855054 0.0018 BFGS: 14 14:22:52 -209.855056 0.0004 BFGS: 15 14:22:52 -209.855056 0.0001 BFGS: 16 14:22:52 -209.855056 0.0000 BFGS: 17 14:22:52 -209.855056 0.0000 BFGS: 18 14:22:52 -209.855056 0.0000 BFGS: 19 14:22:52 -209.855056 0.0000 Minimization converged after 19 steps. Maximum force component: 9.176808160304511e-10 eV/Angstrom Maximum stress component: 2.7556427519128755e-12 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'] basis = [[2.50000000e-01 4.74305293e-36 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 1.66006853e-35] [5.00000000e-01 7.50000000e-01 2.84583176e-35] [5.60221016e-36 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [6.83846270e-01 6.83846270e-01 6.83846270e-01] [3.16153730e-01 3.16153730e-01 6.83846270e-01] [3.16153730e-01 6.83846270e-01 3.16153730e-01] [6.83846270e-01 3.16153730e-01 3.16153730e-01] [1.83846270e-01 1.83846270e-01 8.16153730e-01] [8.16153730e-01 8.16153730e-01 8.16153730e-01] [1.83846270e-01 8.16153730e-01 1.83846270e-01] [8.16153730e-01 1.83846270e-01 1.83846270e-01] [3.16153730e-01 3.16153730e-01 3.16153730e-01] [6.83846270e-01 6.83846270e-01 3.16153730e-01] [6.83846270e-01 3.16153730e-01 6.83846270e-01] [3.16153730e-01 6.83846270e-01 6.83846270e-01] [8.16153730e-01 8.16153730e-01 1.83846270e-01] [1.83846270e-01 1.83846270e-01 1.83846270e-01] [8.16153730e-01 1.83846270e-01 8.16153730e-01] [1.83846270e-01 8.16153730e-01 8.16153730e-01] [0.00000000e+00 3.06702430e-01 1.17826446e-01] [3.43457519e-37 6.93297570e-01 1.17826446e-01] [0.00000000e+00 3.06702430e-01 8.82173554e-01] [1.23036419e-37 6.93297570e-01 8.82173554e-01] [1.17826446e-01 1.89722117e-35 3.06702430e-01] [1.17826446e-01 0.00000000e+00 6.93297570e-01] [8.82173554e-01 4.74305293e-36 3.06702430e-01] [8.82173554e-01 1.89722117e-35 6.93297570e-01] [3.06702430e-01 1.17826446e-01 3.55728970e-36] [6.93297570e-01 1.17826446e-01 4.74305293e-36] [3.06702430e-01 8.82173554e-01 5.69166352e-35] [6.93297570e-01 8.82173554e-01 3.79444234e-35] [8.06702430e-01 5.00000000e-01 3.82173554e-01] [1.93297570e-01 5.00000000e-01 3.82173554e-01] [8.06702430e-01 5.00000000e-01 6.17826446e-01] [1.93297570e-01 5.00000000e-01 6.17826446e-01] [5.00000000e-01 6.17826446e-01 1.93297570e-01] [5.00000000e-01 6.17826446e-01 8.06702430e-01] [5.00000000e-01 3.82173554e-01 1.93297570e-01] [5.00000000e-01 3.82173554e-01 8.06702430e-01] [6.17826446e-01 8.06702430e-01 5.00000000e-01] [6.17826446e-01 1.93297570e-01 5.00000000e-01] [3.82173554e-01 8.06702430e-01 5.00000000e-01] [3.82173554e-01 1.93297570e-01 5.00000000e-01]] cellpar = Cell([[10.151320115589021, -2.0853007225853607e-32, -1.0258785098981191e-32], [-1.1074892903191032e-31, 10.151320115589021, -7.314800266247936e-19], [3.0216503892147263e-33, -7.314800266247836e-19, 10.151320115589021]]) forces = [[ 2.50249362e-31 -8.34164539e-32 6.01079162e-51] [-4.96596221e-65 1.20215832e-50 -1.66832908e-31] [-3.64022918e-63 3.33665816e-31 -2.40431665e-50] [-1.66832908e-31 -1.20215832e-50 1.66832908e-31] [ 8.34164539e-32 -3.00539581e-50 4.17082270e-31] [ 8.34164539e-32 -1.66832908e-31 1.20215832e-50] [ 4.86120036e-10 4.86120036e-10 4.86120036e-10] [-4.86120036e-10 -4.86120036e-10 4.86120036e-10] [-4.86120036e-10 4.86120036e-10 -4.86120036e-10] [ 4.86120036e-10 -4.86120036e-10 -4.86120036e-10] [ 4.86120036e-10 4.86120036e-10 -4.86120036e-10] [-4.86120036e-10 -4.86120036e-10 -4.86120036e-10] [ 4.86120036e-10 -4.86120036e-10 4.86120036e-10] [-4.86120036e-10 4.86120036e-10 4.86120036e-10] [-4.86120036e-10 -4.86120036e-10 -4.86120036e-10] [ 4.86120036e-10 4.86120036e-10 -4.86120036e-10] [ 4.86120036e-10 -4.86120036e-10 4.86120036e-10] [-4.86120036e-10 4.86120036e-10 4.86120036e-10] [-4.86120036e-10 -4.86120036e-10 4.86120036e-10] [ 4.86120036e-10 4.86120036e-10 4.86120036e-10] [-4.86120036e-10 4.86120036e-10 -4.86120036e-10] [ 4.86120036e-10 -4.86120036e-10 -4.86120036e-10] [ 1.02189119e-41 -9.17680816e-10 6.96069514e-10] [-4.17082270e-32 9.17680816e-10 6.96069514e-10] [ 7.29893972e-32 -9.17680816e-10 -6.96069514e-10] [-1.02189119e-41 9.17680816e-10 -6.96069514e-10] [ 6.96069514e-10 6.61259009e-29 -9.17680816e-10] [ 6.96069514e-10 -6.61780362e-29 9.17680816e-10] [-6.96069514e-10 6.61676091e-29 -9.17680816e-10] [-6.96069514e-10 -6.61154738e-29 9.17680816e-10] [-9.17680816e-10 6.96069514e-10 -5.01571166e-29] [ 9.17680816e-10 6.96069514e-10 -5.02092519e-29] [-9.17680816e-10 -6.96069514e-10 5.01988248e-29] [ 9.17680816e-10 -6.96069514e-10 5.01571166e-29] [-9.17680816e-10 4.99902837e-29 -6.96069514e-10] [ 9.17680816e-10 5.01362625e-29 -6.96069514e-10] [-9.17680816e-10 -5.00632731e-29 6.96069514e-10] [ 9.17680816e-10 -5.00841272e-29 6.96069514e-10] [ 1.56405851e-31 6.96069514e-10 9.17680816e-10] [ 3.12811702e-32 6.96069514e-10 -9.17680816e-10] [-1.04270567e-32 -6.96069514e-10 9.17680816e-10] [-7.29893972e-32 -6.96069514e-10 -9.17680816e-10] [ 6.96069514e-10 -9.17680816e-10 6.61832497e-29] [ 6.96069514e-10 9.17680816e-10 -6.60112033e-29] [-6.96069514e-10 -9.17680816e-10 6.60007762e-29] [-6.96069514e-10 9.17680816e-10 -6.61389347e-29]] stress = [ 2.75564275e-12 2.75564275e-12 2.75564275e-12 -5.37275416e-29 -6.37931638e-34 -3.17577639e-51] energy per atom = -4.562066428861553 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0