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: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_001 ==== 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 16:34:21 49.389133 45.507611 BFGS: 1 16:34:21 42.774496 42.713156 BFGS: 2 16:34:21 36.567706 40.068320 BFGS: 3 16:34:21 30.746911 37.565284 BFGS: 4 16:34:22 25.291402 35.196643 BFGS: 5 16:34:22 20.181549 32.955387 BFGS: 6 16:34:22 15.398749 30.834878 BFGS: 7 16:34:22 10.925364 28.828827 BFGS: 8 16:34:22 6.744676 26.931277 BFGS: 9 16:34:22 2.840838 25.136588 BFGS: 10 16:34:22 -0.801175 23.439412 BFGS: 11 16:34:22 -4.195608 21.834686 BFGS: 12 16:34:22 -7.355963 20.317608 BFGS: 13 16:34:22 -10.295045 18.883630 BFGS: 14 16:34:22 -13.024991 17.528441 BFGS: 15 16:34:22 -15.557312 16.247954 BFGS: 16 16:34:22 -17.902918 15.038294 BFGS: 17 16:34:22 -20.072157 13.895789 BFGS: 18 16:34:22 -22.074839 12.816957 BFGS: 19 16:34:22 -23.920263 11.798495 BFGS: 20 16:34:22 -25.617249 10.837273 BFGS: 21 16:34:22 -27.174158 9.930320 BFGS: 22 16:34:22 -28.598917 9.074820 BFGS: 23 16:34:22 -29.899043 8.268101 BFGS: 24 16:34:22 -31.081660 7.507630 BFGS: 25 16:34:22 -32.153523 6.791002 BFGS: 26 16:34:22 -33.121038 6.115938 BFGS: 27 16:34:22 -33.990275 5.480272 BFGS: 28 16:34:22 -34.766987 4.881954 BFGS: 29 16:34:22 -35.456630 4.319033 BFGS: 30 16:34:22 -36.064374 3.789662 BFGS: 31 16:34:22 -36.595119 3.292088 BFGS: 32 16:34:22 -37.053507 2.824644 BFGS: 33 16:34:22 -37.443939 2.385752 BFGS: 34 16:34:22 -37.770585 1.973911 BFGS: 35 16:34:22 -38.037394 1.587700 BFGS: 36 16:34:22 -38.248109 1.225766 BFGS: 37 16:34:22 -38.406274 0.886828 BFGS: 38 16:34:22 -38.515246 0.569670 BFGS: 39 16:34:22 -38.578206 0.273135 BFGS: 40 16:34:22 -38.598083 0.017301 BFGS: 41 16:34:22 -38.598167 0.000578 BFGS: 42 16:34:22 -38.598167 0.000001 BFGS: 43 16:34:22 -38.598167 0.000000 Minimization converged after 43 steps. Maximum force component: 7.624836812015501e-31 eV/Angstrom Maximum stress component: 6.978116546083239e-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([[5.1550021127433325, 2.357009934304147e-32, -1.9775421175663767e-33], [-7.958670066354303e-33, 5.1550021127433325, -5.3093583641291416e-17], [1.968102715176578e-33, -5.309358364129146e-17, 5.1550021127433325]]) forces = [[ 1.69440818e-31 4.23602045e-31 -2.96521432e-31] [ 8.47204090e-32 1.69440818e-31 -1.69440818e-31] [ 3.38881636e-31 -1.69440818e-31 7.62483681e-31] [ 2.54161227e-31 -5.08322454e-31 1.69440818e-31] [-1.69440818e-31 -4.97732403e-31 -2.54161227e-31] [ 2.54161227e-31 3.38881636e-31 -3.38881636e-31] [ 2.96521432e-31 2.96521432e-31 1.69440818e-31] [ 2.54161227e-31 1.27080614e-31 -5.08322454e-31]] stress = [-6.97811655e-12 -6.97811655e-12 -6.97811655e-12 1.08461375e-30 3.09222798e-34 -3.22349743e-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