element(s): ['Si'] AFLOW prototype label: A_hR8_148_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827'] model name: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0. 0.28578699] [0.73333873 0.76862656 0.24665043]] spacegroup = 148 cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]] ========================================= Step Time Energy fmax BFGS: 0 14:20:05 -102.146340 0.4588 BFGS: 1 14:20:05 -102.180062 0.3601 BFGS: 2 14:20:05 -102.245464 0.2340 BFGS: 3 14:20:05 -102.251926 0.2327 BFGS: 4 14:20:05 -100.182423 1.3439 BFGS: 5 14:20:05 -100.429825 1.2731 BFGS: 6 14:20:05 -100.860596 1.1254 BFGS: 7 14:20:05 -101.202321 0.9812 BFGS: 8 14:20:05 -101.480177 0.8361 BFGS: 9 14:20:05 -101.705082 0.6864 BFGS: 10 14:20:05 -101.881614 0.5303 BFGS: 11 14:20:05 -104.380915 1.9296 BFGS: 12 14:20:05 -104.945686 1.0513 BFGS: 13 14:20:05 -105.141361 0.3039 BFGS: 14 14:20:05 -105.149707 0.2628 BFGS: 15 14:20:05 -105.159646 0.2373 BFGS: 16 14:20:05 -105.167228 0.2329 BFGS: 17 14:20:05 -105.172805 0.2371 BFGS: 18 14:20:05 -105.179176 0.2372 BFGS: 19 14:20:05 -105.186350 0.2210 BFGS: 20 14:20:05 -105.192884 0.1834 BFGS: 21 14:20:05 -105.196456 0.1453 BFGS: 22 14:20:05 -105.198308 0.1210 BFGS: 23 14:20:05 -105.200512 0.0969 BFGS: 24 14:20:05 -105.204732 0.0794 BFGS: 25 14:20:05 -105.209616 0.0851 BFGS: 26 14:20:05 -105.214015 0.0718 BFGS: 27 14:20:05 -105.217303 0.0509 BFGS: 28 14:20:05 -105.218254 0.0633 BFGS: 29 14:20:05 -105.218481 0.0650 BFGS: 30 14:20:05 -105.218929 0.0644 BFGS: 31 14:20:05 -105.219586 0.0591 BFGS: 32 14:20:05 -105.220911 0.0425 BFGS: 33 14:20:05 -105.222274 0.0342 BFGS: 34 14:20:05 -105.222962 0.0142 BFGS: 35 14:20:05 -105.223080 0.0022 BFGS: 36 14:20:05 -105.223087 0.0003 BFGS: 37 14:20:05 -105.223087 0.0000 BFGS: 38 14:20:05 -105.223087 0.0000 BFGS: 39 14:20:05 -105.223087 0.0000 BFGS: 40 14:20:05 -105.223087 0.0000 BFGS: 41 14:20:05 -105.223087 0.0000 Minimization converged after 41 steps. Maximum force component: 1.9850995546429515e-09 eV/Angstrom Maximum stress component: 4.897545622957796e-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'] basis = [[2.18982471e-32 4.84695922e-32 2.01556340e-01] [6.66666667e-01 3.33333333e-01 5.34889673e-01] [3.33333333e-01 6.66666667e-01 8.68223007e-01] [1.00000000e+00 1.00000000e+00 7.98443660e-01] [6.66666667e-01 3.33333333e-01 1.31776993e-01] [3.33333333e-01 6.66666667e-01 4.65110327e-01] [7.33852113e-01 7.66147887e-01 2.66147887e-01] [2.33852113e-01 9.67704227e-01 2.66147887e-01] [3.22957733e-02 2.66147887e-01 2.66147887e-01] [4.00518780e-01 9.94812200e-02 5.99481220e-01] [9.00518780e-01 3.01037560e-01 5.99481220e-01] [6.98962440e-01 5.99481220e-01 5.99481220e-01] [6.71854467e-02 4.32814553e-01 9.32814553e-01] [5.67185447e-01 6.34370893e-01 9.32814553e-01] [3.65629107e-01 9.32814553e-01 9.32814553e-01] [2.66147887e-01 2.33852113e-01 7.33852113e-01] [7.66147887e-01 3.22957733e-02 7.33852113e-01] [9.67704227e-01 7.33852113e-01 7.33852113e-01] [9.32814553e-01 5.67185447e-01 6.71854467e-02] [4.32814553e-01 3.65629107e-01 6.71854467e-02] [6.34370893e-01 6.71854467e-02 6.71854467e-02] [5.99481220e-01 9.00518780e-01 4.00518780e-01] [9.94812200e-02 6.98962440e-01 4.00518780e-01] [3.01037560e-01 4.00518780e-01 4.00518780e-01]] cellpar = Cell([[9.396593528448687, -1.007058463703237e-13, 2.8455195562817663e-17], [-4.698296764224255, 8.137688704673062, 8.880086008220801e-17], [1.7018308877739895e-17, 4.763556907985391e-15, 5.754214866454772]]) forces = [[-5.87018366e-27 -1.64334056e-24 -1.98509955e-09] [-5.87023513e-27 -1.64334030e-24 -1.98509955e-09] [-5.87028661e-27 -1.64334038e-24 -1.98509955e-09] [ 5.87080137e-27 1.64334021e-24 1.98509955e-09] [ 5.87049252e-27 1.64334038e-24 1.98509955e-09] [ 5.87098154e-27 1.64334025e-24 1.98509955e-09] [-1.30623862e-09 1.52463488e-09 3.63339317e-10] [-6.67253229e-10 -1.89355327e-09 3.63339317e-10] [ 1.97349185e-09 3.68918389e-10 3.63339317e-10] [-1.30623862e-09 1.52463488e-09 3.63339317e-10] [-6.67253229e-10 -1.89355327e-09 3.63339317e-10] [ 1.97349185e-09 3.68918389e-10 3.63339317e-10] [-1.30623862e-09 1.52463488e-09 3.63339317e-10] [-6.67253229e-10 -1.89355327e-09 3.63339317e-10] [ 1.97349185e-09 3.68918389e-10 3.63339317e-10] [ 1.30623862e-09 -1.52463488e-09 -3.63339317e-10] [ 6.67253229e-10 1.89355327e-09 -3.63339317e-10] [-1.97349185e-09 -3.68918389e-10 -3.63339317e-10] [ 1.30623862e-09 -1.52463488e-09 -3.63339317e-10] [ 6.67253229e-10 1.89355327e-09 -3.63339317e-10] [-1.97349185e-09 -3.68918389e-10 -3.63339317e-10] [ 1.30623862e-09 -1.52463488e-09 -3.63339317e-10] [ 6.67253229e-10 1.89355327e-09 -3.63339317e-10] [-1.97349185e-09 -3.68918389e-10 -3.63339317e-10]] stress = [ 4.22760153e-11 4.22760153e-11 4.89754562e-11 -9.65142284e-27 8.72165598e-27 -1.45453424e-26] energy per atom = -4.384295285163558 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hR8_148_cf, while relaxed is A_cI16_206_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.