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_Tersoff_1988T3_Si__MO_186459956893_004 ==== 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 -210.177116 0.2680 BFGS: 1 14:22:50 -210.184166 0.2633 BFGS: 2 14:22:50 -210.210429 0.2267 BFGS: 3 14:22:50 -210.215125 0.2187 BFGS: 4 14:22:50 -210.239515 0.1767 BFGS: 5 14:22:50 -210.258028 0.1444 BFGS: 6 14:22:50 -210.274793 0.1507 BFGS: 7 14:22:50 -210.291314 0.1357 BFGS: 8 14:22:50 -210.306928 0.1268 BFGS: 9 14:22:50 -210.318783 0.0740 BFGS: 10 14:22:50 -210.321282 0.0248 BFGS: 11 14:22:50 -210.321788 0.0112 BFGS: 12 14:22:50 -210.321858 0.0054 BFGS: 13 14:22:51 -210.321871 0.0023 BFGS: 14 14:22:51 -210.321875 0.0005 BFGS: 15 14:22:51 -210.321876 0.0001 BFGS: 16 14:22:51 -210.321876 0.0000 BFGS: 17 14:22:51 -210.321876 0.0000 BFGS: 18 14:22:51 -210.321876 0.0000 BFGS: 19 14:22:51 -210.321876 0.0000 BFGS: 20 14:22:51 -210.321876 0.0000 Minimization converged after 20 steps. Maximum force component: 3.1236664431270886e-09 eV/Angstrom Maximum stress component: 5.251183863938931e-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'] basis = [[2.50000000e-01 2.27666092e-34 5.00000000e-01] [7.50000000e-01 1.51777395e-34 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [1.00318053e-36 5.00000000e-01 2.50000000e-01] [1.96794285e-36 5.00000000e-01 7.50000000e-01] [6.83853147e-01 6.83853147e-01 6.83853147e-01] [3.16146853e-01 3.16146853e-01 6.83853147e-01] [3.16146853e-01 6.83853147e-01 3.16146853e-01] [6.83853147e-01 3.16146853e-01 3.16146853e-01] [1.83853147e-01 1.83853147e-01 8.16146853e-01] [8.16146853e-01 8.16146853e-01 8.16146853e-01] [1.83853147e-01 8.16146853e-01 1.83853147e-01] [8.16146853e-01 1.83853147e-01 1.83853147e-01] [3.16146853e-01 3.16146853e-01 3.16146853e-01] [6.83853147e-01 6.83853147e-01 3.16146853e-01] [6.83853147e-01 3.16146853e-01 6.83853147e-01] [3.16146853e-01 6.83853147e-01 6.83853147e-01] [8.16146853e-01 8.16146853e-01 1.83853147e-01] [1.83853147e-01 1.83853147e-01 1.83853147e-01] [8.16146853e-01 1.83853147e-01 8.16146853e-01] [1.83853147e-01 8.16146853e-01 8.16146853e-01] [0.00000000e+00 3.07471790e-01 1.17227896e-01] [4.05676189e-38 6.92528210e-01 1.17227896e-01] [0.00000000e+00 3.07471790e-01 8.82772104e-01] [3.58786760e-37 6.92528210e-01 8.82772104e-01] [1.17227896e-01 7.58886973e-35 3.07471790e-01] [1.17227896e-01 7.58886973e-34 6.92528210e-01] [8.82772104e-01 1.13833046e-34 3.07471790e-01] [8.82772104e-01 6.07109578e-34 6.92528210e-01] [3.07471790e-01 1.17227896e-01 0.00000000e+00] [6.92528210e-01 1.17227896e-01 0.00000000e+00] [3.07471790e-01 8.82772104e-01 1.51777395e-34] [6.92528210e-01 8.82772104e-01 0.00000000e+00] [8.07471790e-01 5.00000000e-01 3.82772104e-01] [1.92528210e-01 5.00000000e-01 3.82772104e-01] [8.07471790e-01 5.00000000e-01 6.17227896e-01] [1.92528210e-01 5.00000000e-01 6.17227896e-01] [5.00000000e-01 6.17227896e-01 1.92528210e-01] [5.00000000e-01 6.17227896e-01 8.07471790e-01] [5.00000000e-01 3.82772104e-01 1.92528210e-01] [5.00000000e-01 3.82772104e-01 8.07471790e-01] [6.17227896e-01 8.07471790e-01 5.00000000e-01] [6.17227896e-01 1.92528210e-01 5.00000000e-01] [3.82772104e-01 8.07471790e-01 5.00000000e-01] [3.82772104e-01 1.92528210e-01 5.00000000e-01]] cellpar = Cell([[10.151340126635406, -3.994513326561226e-32, 1.4488907410658547e-32], [3.473265552172585e-32, 10.151340126635406, -9.065169769254348e-18], [2.544165043686869e-32, -9.065169769254342e-18, 10.151340126635406]]) forces = [[ 3.33666473e-31 -1.31296475e-63 4.76238859e-64] [-3.33666473e-31 1.31296475e-63 -4.76238859e-64] [-1.24616560e-63 -3.33666473e-31 -4.17083092e-32] [ 1.24616560e-63 3.33666473e-31 4.17083092e-32] [ 4.17083092e-32 1.48982459e-49 -1.66833237e-31] [-4.17083092e-32 -1.48982459e-49 1.66833237e-31] [-3.12366644e-09 -3.12366644e-09 -3.12366644e-09] [ 3.12366644e-09 3.12366644e-09 -3.12366644e-09] [ 3.12366644e-09 -3.12366644e-09 3.12366644e-09] [-3.12366644e-09 3.12366644e-09 3.12366644e-09] [-3.12366644e-09 -3.12366644e-09 3.12366644e-09] [ 3.12366644e-09 3.12366644e-09 3.12366644e-09] [-3.12366644e-09 3.12366644e-09 -3.12366644e-09] [ 3.12366644e-09 -3.12366644e-09 -3.12366644e-09] [ 3.12366644e-09 3.12366644e-09 3.12366644e-09] [-3.12366644e-09 -3.12366644e-09 3.12366644e-09] [-3.12366644e-09 3.12366644e-09 -3.12366644e-09] [ 3.12366644e-09 -3.12366644e-09 -3.12366644e-09] [ 3.12366644e-09 3.12366644e-09 -3.12366644e-09] [-3.12366644e-09 -3.12366644e-09 -3.12366644e-09] [ 3.12366644e-09 -3.12366644e-09 3.12366644e-09] [-3.12366644e-09 3.12366644e-09 3.12366644e-09] [ 9.50750753e-42 1.67307855e-09 1.50947290e-09] [-1.94131796e-42 -1.67307855e-09 1.50947290e-09] [ 1.94131796e-42 1.67307855e-09 -1.50947290e-09] [-9.50750753e-42 -1.67307855e-09 -1.50947290e-09] [ 1.50947290e-09 -1.49406294e-27 1.67307855e-09] [ 1.50947290e-09 1.49406294e-27 -1.67307855e-09] [-1.50947290e-09 -1.49406294e-27 1.67307855e-09] [-1.50947290e-09 1.49406294e-27 -1.67307855e-09] [ 1.67307855e-09 1.50947290e-09 -1.34796273e-27] [-1.67307855e-09 1.50947290e-09 -1.34796273e-27] [ 1.67307855e-09 -1.50947290e-09 1.34796273e-27] [-1.67307855e-09 -1.50947290e-09 1.34796273e-27] [ 1.67307855e-09 1.34779589e-27 -1.50947290e-09] [-1.67307855e-09 1.34796273e-27 -1.50947290e-09] [ 1.67307855e-09 -1.34787931e-27 1.50947290e-09] [-1.67307855e-09 -1.34796273e-27 1.50947290e-09] [ 9.71509446e-43 1.50947290e-09 -1.67307855e-09] [ 8.34166184e-32 1.50947290e-09 1.67307855e-09] [-9.35776761e-42 -1.50947290e-09 -1.67307855e-09] [-1.66833237e-31 -1.50947290e-09 1.67307855e-09] [ 1.50947290e-09 1.67307855e-09 -1.49397952e-27] [ 1.50947290e-09 -1.67307855e-09 1.49406294e-27] [-1.50947290e-09 1.67307855e-09 -1.49414635e-27] [-1.50947290e-09 -1.67307855e-09 1.49406294e-27]] stress = [-5.25118386e-11 -5.25118386e-11 -5.25118386e-11 -2.66592277e-26 7.33651975e-59 7.22341620e-60] energy per atom = -4.5722146867930675 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0