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 16:23:45 -100.813392 1.822907 BFGS: 1 16:23:45 -101.095563 1.226283 BFGS: 2 16:23:45 -101.151502 1.105716 BFGS: 3 16:23:45 -101.249434 0.916259 BFGS: 4 16:23:46 -101.327320 0.771609 BFGS: 5 16:23:46 -101.395702 0.676928 BFGS: 6 16:23:46 -101.455969 0.668739 BFGS: 7 16:23:46 -101.507898 0.605458 BFGS: 8 16:23:46 -101.550816 0.502568 BFGS: 9 16:23:46 -101.583819 0.368372 BFGS: 10 16:23:46 -101.605749 0.206566 BFGS: 11 16:23:47 -101.614843 0.093615 BFGS: 12 16:23:47 -101.615937 0.092498 BFGS: 13 16:23:47 -101.617143 0.076063 BFGS: 14 16:23:47 -101.617410 0.068359 BFGS: 15 16:23:48 -101.618201 0.057628 BFGS: 16 16:23:48 -101.619189 0.050088 BFGS: 17 16:23:48 -101.620397 0.061006 BFGS: 18 16:23:48 -101.620986 0.038845 BFGS: 19 16:23:49 -101.621113 0.013158 BFGS: 20 16:23:49 -101.621125 0.004799 BFGS: 21 16:23:49 -101.621127 0.004720 BFGS: 22 16:23:49 -101.621129 0.005075 BFGS: 23 16:23:50 -101.621131 0.005381 BFGS: 24 16:23:50 -101.621137 0.005727 BFGS: 25 16:23:50 -101.621146 0.007007 BFGS: 26 16:23:50 -101.621157 0.005837 BFGS: 27 16:23:50 -101.621163 0.002512 BFGS: 28 16:23:50 -101.621164 0.000856 BFGS: 29 16:23:50 -101.621164 0.000654 BFGS: 30 16:23:50 -101.621165 0.000645 BFGS: 31 16:23:50 -101.621165 0.000596 BFGS: 32 16:23:50 -101.621165 0.000490 BFGS: 33 16:23:50 -101.621165 0.000301 BFGS: 34 16:23:50 -101.621165 0.000125 BFGS: 35 16:23:50 -101.621165 0.000056 BFGS: 36 16:23:50 -101.621165 0.000017 BFGS: 37 16:23:50 -101.621165 0.000007 BFGS: 38 16:23:51 -101.621165 0.000003 BFGS: 39 16:23:51 -101.621165 0.000000 BFGS: 40 16:23:51 -101.621165 0.000000 BFGS: 41 16:23:51 -101.621165 0.000000 BFGS: 42 16:23:51 -101.621165 0.000000 Minimization converged after 42 steps. Maximum force component: 4.755470600636968e-09 eV/Angstrom Maximum stress component: 1.302707851034731e-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 2.95531967e-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 0.00000000e+00 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 0.00000000e+00 9.46799626e-01] [7.85211098e-01 1.84707479e-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 0.00000000e+00 4.19525036e-01] [2.71786284e-01 0.00000000e+00 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, 7.288011814143111e-21, 0.03593047639196929], [3.8279822890496404e-21, 2.6067297786994725, 1.6175606669994847e-18], [0.5309692298239387, 2.6364710974161875e-18, 4.2086170154870395]]) forces = [[ 6.93244122e-10 -2.98115756e-27 -4.75547060e-09] [-6.93244122e-10 2.98115756e-27 4.75547060e-09] [ 6.93244122e-10 -2.98122182e-27 -4.75547060e-09] [-6.93244122e-10 2.98128608e-27 4.75547060e-09] [ 1.22055394e-09 5.87994908e-29 9.74226741e-11] [-1.22055394e-09 -5.87994908e-29 -9.74226741e-11] [ 1.22055394e-09 5.90565342e-29 9.74226741e-11] [-1.22055394e-09 -5.90565342e-29 -9.74226741e-11] [-5.97290259e-10 8.36565584e-28 1.33341947e-09] [ 5.97290259e-10 -8.36565584e-28 -1.33341947e-09] [-5.97290259e-10 8.36565584e-28 1.33341947e-09] [ 5.97290259e-10 -8.36565584e-28 -1.33341947e-09] [-4.54562971e-10 -2.02653694e-27 -3.23509593e-09] [ 4.54562971e-10 2.02660120e-27 3.23509593e-09] [-4.54562971e-10 -2.02653694e-27 -3.23509593e-09] [ 4.54562971e-10 2.02653694e-27 3.23509593e-09]] stress = [ 1.30270785e-10 -8.15814394e-11 2.86191880e-11 5.87149683e-32 -4.00578894e-11 -1.99674599e-31] 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