element(s): ['C'] AFLOW prototype label: A_cI8_214_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1243'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.125 0.125 0.125]] spacegroup = 214 cell = [[4.1243, 0, 0], [0, 4.1243, 0], [0, 0, 4.1243]] ========================================= Step Time Energy fmax BFGS: 0 16:33:51 49.389133 45.507607 BFGS: 1 16:33:51 42.774496 42.713153 BFGS: 2 16:33:51 36.567706 40.068317 BFGS: 3 16:33:51 30.746911 37.565281 BFGS: 4 16:33:51 25.291402 35.196640 BFGS: 5 16:33:51 20.181549 32.955385 BFGS: 6 16:33:51 15.398749 30.834876 BFGS: 7 16:33:51 10.925364 28.828824 BFGS: 8 16:33:51 6.744676 26.931275 BFGS: 9 16:33:51 2.840838 25.136586 BFGS: 10 16:33:51 -0.801175 23.439411 BFGS: 11 16:33:51 -4.195608 21.834684 BFGS: 12 16:33:51 -7.355963 20.317606 BFGS: 13 16:33:51 -10.295045 18.883629 BFGS: 14 16:33:51 -13.024991 17.528440 BFGS: 15 16:33:51 -15.557312 16.247952 BFGS: 16 16:33:51 -17.902918 15.038293 BFGS: 17 16:33:51 -20.072157 13.895788 BFGS: 18 16:33:51 -22.074839 12.816956 BFGS: 19 16:33:51 -23.920263 11.798495 BFGS: 20 16:33:51 -25.617249 10.837272 BFGS: 21 16:33:51 -27.174158 9.930319 BFGS: 22 16:33:51 -28.598917 9.074819 BFGS: 23 16:33:51 -29.899043 8.268100 BFGS: 24 16:33:51 -31.081660 7.507629 BFGS: 25 16:33:51 -32.153523 6.791002 BFGS: 26 16:33:51 -33.121038 6.115937 BFGS: 27 16:33:51 -33.990275 5.480272 BFGS: 28 16:33:51 -34.766987 4.881953 BFGS: 29 16:33:51 -35.456630 4.319033 BFGS: 30 16:33:51 -36.064374 3.789662 BFGS: 31 16:33:51 -36.595119 3.292087 BFGS: 32 16:33:51 -37.053507 2.824644 BFGS: 33 16:33:51 -37.443939 2.385751 BFGS: 34 16:33:51 -37.770585 1.973911 BFGS: 35 16:33:51 -38.037394 1.587699 BFGS: 36 16:33:51 -38.248109 1.225766 BFGS: 37 16:33:51 -38.406274 0.886828 BFGS: 38 16:33:51 -38.515246 0.569670 BFGS: 39 16:33:51 -38.578206 0.273135 BFGS: 40 16:33:51 -38.598083 0.017301 BFGS: 41 16:33:51 -38.598167 0.000578 BFGS: 42 16:33:51 -38.598167 0.000001 BFGS: 43 16:33:51 -38.598167 0.000000 Minimization converged after 43 steps. Maximum force component: 2.033289816537472e-30 eV/Angstrom Maximum stress component: 6.978541464008437e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.125 0.125 0.125] [0.375 0.875 0.625] [0.875 0.625 0.375] [0.625 0.375 0.875] [0.875 0.375 0.125] [0.625 0.625 0.625] [0.375 0.125 0.875] [0.125 0.875 0.375]] cellpar = Cell([[5.155002112743346, 2.4356179975644196e-34, 1.0590658433752018e-32], [-1.276335697864192e-32, 5.155002112743346, 3.9708046703247653e-17], [-8.91065981016575e-33, 3.9708046703247696e-17, 5.155002112743346]]) forces = [[ 5.93042863e-31 3.38881636e-31 -3.38881636e-31] [ 2.03328982e-30 -4.89439464e-49 -6.35403068e-32] [ 7.20123477e-31 4.23602045e-32 -3.38881636e-31] [ 1.35552654e-30 8.04843886e-31 3.38881636e-31] [-1.01664491e-30 1.01664491e-30 8.47204090e-32] [ 5.08322454e-31 -2.61034381e-48 -3.38881636e-31] [-4.23602045e-31 -1.48260716e-31 -2.96521432e-31] [ 1.18608573e-30 -4.23602045e-31 -3.38881636e-31]] stress = [-6.97854146e-12 -6.97854146e-12 -6.97854146e-12 3.84733679e-28 1.54611399e-34 -7.50089136e-51] energy per atom = -4.824770869359898 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0