element(s): ['C', 'N'] AFLOW prototype label: A3B4_hP28_159_2c_ab2c Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5108', '0.72852798', '0.9933131', '0.12877653', '0.08114101', '0.56397297', '0.2041949', '0.25486349', '0.089090371', '0.99287853', '0.95023163', '0.60346895', '0.97317864', '0.31961226', '0.0048696598', '0.24525051'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'N', 'N', 'N', 'N'] representative atom coordinates = [[0.08114101 0.56397297 0.2041949 ] [0.25486349 0.08909037 0.99287853] [0. 0. 0.9933131 ] [0.33333333 0.66666667 0.12877653] [0.95023163 0.60346895 0.97317864] [0.31961226 0.00486966 0.24525051]] spacegroup = 159 cell = [[6.5108, 0, 0], [-3.2554, 5.6385181989597, 0], [0, 0, 4.7433]] ========================================= Step Time Energy fmax BFGS: 0 11:13:51 -204.668507 2.546608 BFGS: 1 11:13:51 -205.227678 1.758433 BFGS: 2 11:13:51 -205.539696 1.110486 BFGS: 3 11:13:51 -205.765500 0.952513 BFGS: 4 11:13:51 -205.893956 0.917970 BFGS: 5 11:13:51 -206.005338 0.855453 BFGS: 6 11:13:51 -206.110102 0.791372 BFGS: 7 11:13:51 -206.208048 0.719273 BFGS: 8 11:13:51 -206.296042 0.645311 BFGS: 9 11:13:51 -206.373165 0.568872 BFGS: 10 11:13:51 -206.440188 0.492343 BFGS: 11 11:13:51 -206.498446 0.416137 BFGS: 12 11:13:51 -206.549141 0.384933 BFGS: 13 11:13:51 -206.593079 0.370886 BFGS: 14 11:13:51 -206.630655 0.331579 BFGS: 15 11:13:51 -206.661944 0.263999 BFGS: 16 11:13:51 -206.686838 0.279842 BFGS: 17 11:13:51 -206.701859 0.313533 BFGS: 18 11:13:51 -206.712350 0.248000 BFGS: 19 11:13:51 -206.718819 0.119315 BFGS: 20 11:13:51 -206.721047 0.064072 BFGS: 21 11:13:51 -206.722098 0.062826 BFGS: 22 11:13:51 -206.722612 0.070296 BFGS: 23 11:13:51 -206.722905 0.076074 BFGS: 24 11:13:51 -206.723226 0.079437 BFGS: 25 11:13:51 -206.723771 0.079020 BFGS: 26 11:13:51 -206.724582 0.070230 BFGS: 27 11:13:51 -206.725532 0.051343 BFGS: 28 11:13:51 -206.726416 0.052457 BFGS: 29 11:13:51 -206.727192 0.041495 BFGS: 30 11:13:51 -206.727843 0.034820 BFGS: 31 11:13:51 -206.728226 0.022831 BFGS: 32 11:13:51 -206.728344 0.015149 BFGS: 33 11:13:51 -206.728367 0.007147 BFGS: 34 11:13:51 -206.728376 0.003898 BFGS: 35 11:13:51 -206.728383 0.003750 BFGS: 36 11:13:51 -206.728387 0.003712 BFGS: 37 11:13:51 -206.728390 0.002943 BFGS: 38 11:13:51 -206.728391 0.001302 BFGS: 39 11:13:51 -206.728392 0.000429 BFGS: 40 11:13:51 -206.728392 0.000129 BFGS: 41 11:13:51 -206.728392 0.000048 BFGS: 42 11:13:51 -206.728392 0.000016 BFGS: 43 11:13:51 -206.728392 0.000008 BFGS: 44 11:13:51 -206.728392 0.000002 BFGS: 45 11:13:51 -206.728392 0.000000 BFGS: 46 11:13:51 -206.728392 0.000000 BFGS: 47 11:13:51 -206.728392 0.000000 BFGS: 48 11:13:51 -206.728392 0.000000 BFGS: 49 11:13:51 -206.728392 0.000000 Minimization converged after 49 steps. Maximum force component: 4.570151663650737e-09 eV/Angstrom Maximum stress component: 4.532277512786286e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[7.68348840e-02 5.65973461e-01 2.03272118e-01] [4.34026539e-01 5.10861423e-01 2.03272118e-01] [4.89138577e-01 9.23165116e-01 2.03272118e-01] [5.65973461e-01 7.68348840e-02 7.03272118e-01] [5.10861423e-01 4.34026539e-01 7.03272118e-01] [9.23165116e-01 4.89138577e-01 7.03272118e-01] [2.51256296e-01 8.89349146e-02 9.90838911e-01] [9.11065085e-01 1.62321382e-01 9.90838911e-01] [8.37678618e-01 7.48743704e-01 9.90838911e-01] [8.89349146e-02 2.51256296e-01 4.90838911e-01] [1.62321382e-01 9.11065085e-01 4.90838911e-01] [7.48743704e-01 8.37678618e-01 4.90838911e-01] [3.93799571e-17 7.87599143e-17 9.90651170e-01] [3.93799571e-17 7.87599143e-17 4.90651170e-01] [3.33333333e-01 6.66666667e-01 1.72570713e-01] [6.66666667e-01 3.33333333e-01 6.72570713e-01] [9.56585477e-01 6.09861790e-01 9.74292856e-01] [3.90138210e-01 3.46723688e-01 9.74292856e-01] [6.53276312e-01 4.34145226e-02 9.74292856e-01] [6.09861790e-01 9.56585477e-01 4.74292856e-01] [3.46723688e-01 3.90138210e-01 4.74292856e-01] [4.34145226e-02 6.53276312e-01 4.74292856e-01] [3.08520926e-01 9.90786282e-01 2.33387944e-01] [9.21371844e-03 3.17734644e-01 2.33387944e-01] [6.82265356e-01 6.91479074e-01 2.33387944e-01] [9.90786282e-01 3.08520926e-01 7.33387944e-01] [3.17734644e-01 9.21371844e-03 7.33387944e-01] [6.91479074e-01 6.82265356e-01 7.33387944e-01]] cellpar = Cell([[6.697547475607443, -1.4133026195367766e-18, 5.889968717014676e-40], [-3.3487737378037217, 5.800246256928384, -1.2535786604245253e-36], [4.2606631553779395e-40, 7.834423950921528e-37, 4.817745416168984]]) forces = [[-4.57015166e-09 7.17448657e-10 8.66634727e-11] [ 1.66374707e-09 -4.31659177e-09 8.66634727e-11] [ 2.90640460e-09 3.59914311e-09 8.66634727e-11] [ 2.90640460e-09 -3.59914311e-09 8.66634727e-11] [-4.57015166e-09 -7.17448657e-10 8.66634727e-11] [ 1.66374707e-09 4.31659177e-09 8.66634727e-11] [-8.58526034e-10 4.42680341e-09 2.80683693e-10] [-3.40446119e-09 -2.95690706e-09 2.80683693e-10] [ 4.26298723e-09 -1.46989635e-09 2.80683693e-10] [ 4.26298723e-09 1.46989635e-09 2.80683693e-10] [-8.58526034e-10 -4.42680341e-09 2.80683693e-10] [-3.40446119e-09 2.95690706e-09 2.80683693e-10] [-2.12551634e-49 -3.90835781e-46 -2.40342788e-09] [ 8.80572227e-31 -3.91021598e-46 -2.40342788e-09] [-3.96593542e-49 -7.29248437e-46 -4.48448199e-09] [-3.96593542e-49 -7.29248437e-46 -4.48448199e-09] [-4.27104105e-11 -4.53111730e-10 8.57210437e-10] [ 4.13761474e-10 1.89567565e-10 8.57210437e-10] [-3.71051064e-10 2.63544166e-10 8.57210437e-10] [-3.71051064e-10 -2.63544166e-10 8.57210437e-10] [-4.27104105e-11 4.53111730e-10 8.57210437e-10] [ 4.13761474e-10 -1.89567565e-10 8.57210437e-10] [ 7.63382473e-10 1.23257020e-09 1.07140918e-09] [-1.44912834e-09 4.48235137e-11 1.07140918e-09] [ 6.85745870e-10 -1.27739372e-09 1.07140918e-09] [ 6.85745870e-10 1.27739372e-09 1.07140918e-09] [ 7.63382473e-10 -1.23257020e-09 1.07140918e-09] [-1.44912834e-09 -4.48235137e-11 1.07140918e-09]] stress = [3.57566708e-12 3.57566708e-12 4.53227751e-11 9.40998431e-33 2.30288628e-48 1.50732009e-27] energy per atom = -7.383156857435742 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0