element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 10:38:39 -100.813392 1.822907 BFGS: 1 10:38:39 -101.095563 1.226283 BFGS: 2 10:38:39 -101.151502 1.105716 BFGS: 3 10:38:39 -101.249434 0.916259 BFGS: 4 10:38:40 -101.327320 0.771609 BFGS: 5 10:38:40 -101.395702 0.676928 BFGS: 6 10:38:40 -101.455969 0.668739 BFGS: 7 10:38:40 -101.507898 0.605458 BFGS: 8 10:38:40 -101.550816 0.502568 BFGS: 9 10:38:40 -101.583819 0.368372 BFGS: 10 10:38:40 -101.605749 0.206566 BFGS: 11 10:38:40 -101.614843 0.093615 BFGS: 12 10:38:40 -101.615937 0.092498 BFGS: 13 10:38:41 -101.617143 0.076063 BFGS: 14 10:38:41 -101.617410 0.068359 BFGS: 15 10:38:41 -101.618201 0.057628 BFGS: 16 10:38:41 -101.619189 0.050088 BFGS: 17 10:38:41 -101.620397 0.061006 BFGS: 18 10:38:41 -101.620986 0.038845 BFGS: 19 10:38:41 -101.621113 0.013158 BFGS: 20 10:38:41 -101.621125 0.004799 BFGS: 21 10:38:41 -101.621127 0.004720 BFGS: 22 10:38:42 -101.621129 0.005075 BFGS: 23 10:38:42 -101.621131 0.005381 BFGS: 24 10:38:42 -101.621137 0.005727 BFGS: 25 10:38:42 -101.621146 0.007007 BFGS: 26 10:38:42 -101.621157 0.005837 BFGS: 27 10:38:42 -101.621163 0.002512 BFGS: 28 10:38:42 -101.621164 0.000856 BFGS: 29 10:38:42 -101.621164 0.000654 BFGS: 30 10:38:43 -101.621165 0.000645 BFGS: 31 10:38:43 -101.621165 0.000596 BFGS: 32 10:38:43 -101.621165 0.000490 BFGS: 33 10:38:43 -101.621165 0.000301 BFGS: 34 10:38:43 -101.621165 0.000125 BFGS: 35 10:38:43 -101.621165 0.000056 BFGS: 36 10:38:43 -101.621165 0.000017 BFGS: 37 10:38:43 -101.621165 0.000007 BFGS: 38 10:38:43 -101.621165 0.000003 BFGS: 39 10:38:44 -101.621165 0.000000 BFGS: 40 10:38:44 -101.621165 0.000000 BFGS: 41 10:38:44 -101.621165 0.000000 BFGS: 42 10:38:44 -101.621165 0.000000 Minimization converged after 42 steps. Maximum force component: 4.7554102738933696e-09 eV/Angstrom Maximum stress component: 1.3026848716275202e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.53553250e-02 0.00000000e+00 1.19050265e-01] [9.44644675e-01 2.21648975e-34 8.80949735e-01] [5.55355325e-01 5.00000000e-01 1.19050265e-01] [4.44644675e-01 5.00000000e-01 8.80949735e-01] [5.56777553e-01 1.88170744e-34 3.49618092e-01] [4.43222447e-01 0.00000000e+00 6.50381908e-01] [5.67775528e-02 5.00000000e-01 3.49618092e-01] [9.43222447e-01 5.00000000e-01 6.50381908e-01] [2.14788902e-01 3.02458497e-34 9.46799626e-01] [7.85211098e-01 2.53972784e-35 5.32003740e-02] [7.14788902e-01 5.00000000e-01 9.46799626e-01] [2.85211098e-01 5.00000000e-01 5.32003740e-02] [7.28213716e-01 1.07361222e-34 4.19525036e-01] [2.71786284e-01 2.20494553e-34 5.80474964e-01] [2.28213716e-01 5.00000000e-01 4.19525036e-01] [7.71786284e-01 5.00000000e-01 5.80474964e-01]] cellpar = Cell([[9.3231541434715, -4.271280275672815e-21, 0.035930476391940434], [1.2469475478231468e-21, 2.6067297786994725, 1.576374930680521e-20], [0.5309692298239534, 4.219801804513479e-20, 4.208617015487035]]) forces = [[ 6.93250818e-10 -4.83764467e-29 -4.75541027e-09] [-6.93250818e-10 4.83232307e-29 4.75541027e-09] [ 6.93250818e-10 -4.83874915e-29 -4.75541027e-09] [-6.93250818e-10 4.83232307e-29 4.75541027e-09] [ 1.22052983e-09 3.76497734e-31 9.74425540e-11] [-1.22052983e-09 -3.76497734e-31 -9.74425540e-11] [ 1.22052983e-09 3.60432521e-31 9.74425540e-11] [-1.22052983e-09 -3.76497734e-31 -9.74425540e-11] [-5.97284965e-10 1.37336520e-29 1.33338089e-09] [ 5.97284965e-10 -1.37497172e-29 -1.33338089e-09] [-5.97284965e-10 1.37497172e-29 1.33338089e-09] [ 5.97284965e-10 -1.36854563e-29 -1.33338089e-09] [-4.54558002e-10 -3.25422446e-29 -3.23508154e-09] [ 4.54558002e-10 3.25422446e-29 3.23508154e-09] [-4.54558002e-10 -3.25422446e-29 -3.23508154e-09] [ 4.54558002e-10 3.25422446e-29 3.23508154e-09]] stress = [ 1.30268487e-10 -8.15809767e-11 2.86169812e-11 1.91261400e-32 -4.00578764e-11 -6.50419619e-32] energy per atom = -6.3513228018755274 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0