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: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_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 15:17:57 -210.170788 0.267814 BFGS: 1 15:17:58 -210.177846 0.263155 BFGS: 2 15:17:58 -210.204089 0.226504 BFGS: 3 15:17:58 -210.208770 0.218608 BFGS: 4 15:17:58 -210.233161 0.176582 BFGS: 5 15:17:58 -210.251642 0.144266 BFGS: 6 15:17:58 -210.268382 0.150475 BFGS: 7 15:17:58 -210.284885 0.135404 BFGS: 8 15:17:58 -210.300482 0.126806 BFGS: 9 15:17:58 -210.312308 0.073468 BFGS: 10 15:17:58 -210.314778 0.024391 BFGS: 11 15:17:58 -210.315280 0.011165 BFGS: 12 15:17:58 -210.315349 0.005399 BFGS: 13 15:17:58 -210.315362 0.002273 BFGS: 14 15:17:58 -210.315366 0.000449 BFGS: 15 15:17:58 -210.315367 0.000071 BFGS: 16 15:17:59 -210.315367 0.000012 BFGS: 17 15:17:59 -210.315367 0.000001 BFGS: 18 15:17:59 -210.315367 0.000000 BFGS: 19 15:17:59 -210.315367 0.000000 BFGS: 20 15:17:59 -210.315367 0.000000 Minimization converged after 20 steps. Maximum force component: 3.007222117157315e-09 eV/Angstrom Maximum stress component: 4.972470184932663e-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 7.58882331e-35 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [7.02158898e-36 5.00000000e-01 2.50000000e-01] [1.00308851e-36 5.00000000e-01 7.50000000e-01] [6.83853217e-01 6.83853217e-01 6.83853217e-01] [3.16146783e-01 3.16146783e-01 6.83853217e-01] [3.16146783e-01 6.83853217e-01 3.16146783e-01] [6.83853217e-01 3.16146783e-01 3.16146783e-01] [1.83853217e-01 1.83853217e-01 8.16146783e-01] [8.16146783e-01 8.16146783e-01 8.16146783e-01] [1.83853217e-01 8.16146783e-01 1.83853217e-01] [8.16146783e-01 1.83853217e-01 1.83853217e-01] [3.16146783e-01 3.16146783e-01 3.16146783e-01] [6.83853217e-01 6.83853217e-01 3.16146783e-01] [6.83853217e-01 3.16146783e-01 6.83853217e-01] [3.16146783e-01 6.83853217e-01 6.83853217e-01] [8.16146783e-01 8.16146783e-01 1.83853217e-01] [1.83853217e-01 1.83853217e-01 1.83853217e-01] [8.16146783e-01 1.83853217e-01 8.16146783e-01] [1.83853217e-01 8.16146783e-01 8.16146783e-01] [0.00000000e+00 3.07470142e-01 1.17229274e-01] [1.48921543e-36 6.92529858e-01 1.17229274e-01] [9.08794715e-37 3.07470142e-01 8.82770726e-01] [0.00000000e+00 6.92529858e-01 8.82770726e-01] [1.17229274e-01 7.58882331e-35 3.07470142e-01] [1.17229274e-01 3.03552933e-34 6.92529858e-01] [8.82770726e-01 7.58882331e-35 3.07470142e-01] [8.82770726e-01 1.51776466e-34 6.92529858e-01] [3.07470142e-01 1.17229274e-01 1.89720583e-35] [6.92529858e-01 1.17229274e-01 0.00000000e+00] [3.07470142e-01 8.82770726e-01 0.00000000e+00] [6.92529858e-01 8.82770726e-01 2.27664699e-34] [8.07470142e-01 5.00000000e-01 3.82770726e-01] [1.92529858e-01 5.00000000e-01 3.82770726e-01] [8.07470142e-01 5.00000000e-01 6.17229274e-01] [1.92529858e-01 5.00000000e-01 6.17229274e-01] [5.00000000e-01 6.17229274e-01 1.92529858e-01] [5.00000000e-01 6.17229274e-01 8.07470142e-01] [5.00000000e-01 3.82770726e-01 1.92529858e-01] [5.00000000e-01 3.82770726e-01 8.07470142e-01] [6.17229274e-01 8.07470142e-01 5.00000000e-01] [6.17229274e-01 1.92529858e-01 5.00000000e-01] [3.82770726e-01 8.07470142e-01 5.00000000e-01] [3.82770726e-01 1.92529858e-01 5.00000000e-01]] cellpar = Cell([[10.151402213890185, 1.5452932387732853e-32, -3.8942914460935636e-32], [1.1974631273798158e-31, 10.151402213890185, -5.269591532251248e-18], [1.346178144220572e-32, -5.269591532251307e-18, 10.151402213890185]]) forces = [[ 4.79648489e-31 -8.34171285e-32 1.66834257e-31] [-1.66834257e-31 -6.25628464e-32 3.24763652e-50] [ 1.66834257e-31 -4.87145478e-50 9.38442696e-32] [ 1.02712067e-63 9.64510549e-32 -8.34171285e-32] [-8.34171285e-32 8.34171285e-32 4.69221348e-32] [-8.34171285e-32 -1.19080006e-49 2.29397103e-31] [-3.00722212e-09 -3.00722212e-09 -3.00722212e-09] [ 3.00722212e-09 3.00722212e-09 -3.00722212e-09] [ 3.00722212e-09 -3.00722212e-09 3.00722212e-09] [-3.00722212e-09 3.00722212e-09 3.00722212e-09] [-3.00722212e-09 -3.00722212e-09 3.00722212e-09] [ 3.00722212e-09 3.00722212e-09 3.00722212e-09] [-3.00722212e-09 3.00722212e-09 -3.00722212e-09] [ 3.00722212e-09 -3.00722212e-09 -3.00722212e-09] [ 3.00722212e-09 3.00722212e-09 3.00722212e-09] [-3.00722212e-09 -3.00722212e-09 3.00722212e-09] [-3.00722212e-09 3.00722212e-09 -3.00722212e-09] [ 3.00722212e-09 -3.00722212e-09 -3.00722212e-09] [ 3.00722212e-09 3.00722212e-09 -3.00722212e-09] [-3.00722212e-09 -3.00722212e-09 -3.00722212e-09] [ 3.00722212e-09 -3.00722212e-09 3.00722212e-09] [-3.00722212e-09 3.00722212e-09 3.00722212e-09] [ 2.09408926e-41 1.61536080e-09 1.42224299e-09] [-1.71688178e-41 -1.61536080e-09 1.42224299e-09] [ 1.71688178e-41 1.61536080e-09 -1.42224299e-09] [ 1.66834257e-31 -1.61536080e-09 -1.42224299e-09] [ 1.42224299e-09 -8.38450157e-28 1.61536080e-09] [ 1.42224299e-09 8.38533574e-28 -1.61536080e-09] [-1.42224299e-09 -8.38533574e-28 1.61536080e-09] [-1.42224299e-09 8.38700409e-28 -1.61536080e-09] [ 1.61536080e-09 1.42224299e-09 -7.38286146e-28] [-1.61536080e-09 1.42224299e-09 -7.38286146e-28] [ 1.61536080e-09 -1.42224299e-09 7.38369563e-28] [-1.61536080e-09 -1.42224299e-09 7.38452980e-28] [ 1.61536080e-09 7.38536397e-28 -1.42224299e-09] [-1.61536080e-09 7.38244437e-28 -1.42224299e-09] [ 1.61536080e-09 -7.38411272e-28 1.42224299e-09] [-1.61536080e-09 -7.38077603e-28 1.42224299e-09] [ 2.08542821e-31 1.42224299e-09 -1.61536080e-09] [ 1.89189615e-41 1.42224299e-09 1.61536080e-09] [-1.25125693e-31 -1.42224299e-09 -1.61536080e-09] [ 1.25125693e-31 -1.42224299e-09 1.61536080e-09] [ 1.42224299e-09 1.61536080e-09 -8.38700409e-28] [ 1.42224299e-09 -1.61536080e-09 8.38658700e-28] [-1.42224299e-09 1.61536080e-09 -8.38408449e-28] [-1.42224299e-09 -1.61536080e-09 8.38366740e-28]] stress = [-4.97247018e-11 -4.97247018e-11 -4.97247018e-11 -6.89360010e-27 -6.37921319e-34 -5.98064815e-50] energy per atom = -4.572073192799898 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0