element(s): ['C', 'N'] AFLOW prototype label: A11B4_tP15_111_abcmn_n Parameter names: ['a', 'c/a', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.5402', '1.9769787', '0.75672018', '0.25529038', '0.62795568', '0.23666293', '0.12490625'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'N'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0. 0. 0.5 ] [0. 0.5 0.75672018] [0.25529038 0.25529038 0.62795568] [0.23666293 0.23666293 0.12490625]] spacegroup = 111 cell = [[3.5402, 0, 0], [0, 3.5402, 0], [0, 0, 6.9989]] ========================================= Step Time Energy fmax BFGS: 0 13:34:32 -100.713051 2.6150 BFGS: 1 13:34:32 -101.157834 1.5963 BFGS: 2 13:34:32 -101.423530 0.9854 BFGS: 3 13:34:32 -101.564073 1.0112 BFGS: 4 13:34:32 -101.705950 0.9800 BFGS: 5 13:34:32 -101.821303 0.9037 BFGS: 6 13:34:32 -101.920944 0.8013 BFGS: 7 13:34:32 -102.003626 0.6834 BFGS: 8 13:34:32 -102.068803 0.5563 BFGS: 9 13:34:32 -102.117534 0.4238 BFGS: 10 13:34:32 -102.152244 0.3305 BFGS: 11 13:34:32 -102.176474 0.2563 BFGS: 12 13:34:32 -102.189594 0.1975 BFGS: 13 13:34:32 -102.198504 0.1045 BFGS: 14 13:34:32 -102.200261 0.0596 BFGS: 15 13:34:32 -102.200575 0.0683 BFGS: 16 13:34:33 -102.200800 0.0716 BFGS: 17 13:34:33 -102.201311 0.0723 BFGS: 18 13:34:33 -102.202270 0.1036 BFGS: 19 13:34:33 -102.203957 0.1413 BFGS: 20 13:34:33 -102.205819 0.1252 BFGS: 21 13:34:33 -102.206830 0.0569 BFGS: 22 13:34:33 -102.207032 0.0098 BFGS: 23 13:34:33 -102.207045 0.0009 BFGS: 24 13:34:33 -102.207046 0.0002 BFGS: 25 13:34:33 -102.207046 0.0000 BFGS: 26 13:34:33 -102.207046 0.0000 BFGS: 27 13:34:33 -102.207046 0.0000 BFGS: 28 13:34:33 -102.207046 0.0000 BFGS: 29 13:34:33 -102.207046 0.0000 BFGS: 30 13:34:33 -102.207046 0.0000 BFGS: 31 13:34:33 -102.207046 0.0000 Minimization converged after 31 steps. Maximum force component: 2.7533097522822887e-09 eV/Angstrom Maximum stress component: 5.014682773720745e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0. 0. 0.5 ] [0. 0.5 0.75371686] [0.5 0. 0.24628314] [0. 0.5 0.24628314] [0.5 0. 0.75371686] [0.2540178 0.2540178 0.62536041] [0.7459822 0.7459822 0.62536041] [0.2540178 0.7459822 0.37463959] [0.7459822 0.2540178 0.37463959] [0.20866244 0.20866244 0.14345282] [0.79133756 0.79133756 0.14345282] [0.20866244 0.79133756 0.85654718] [0.79133756 0.20866244 0.85654718]] cellpar = Cell([[3.628160637279493, 1.0070385815910192e-37, 4.387772345450575e-39], [-2.4264405878566706e-36, 3.628160637279493, 3.246199122678473e-18], [-8.38231177144708e-38, 6.30509830531973e-18, 7.2870671307565065]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.57764261e-31 9.93016709e-69 4.32667758e-70] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.01171937e-48 3.01757865e-28 3.48754248e-10] [ 4.01171937e-48 -3.01757865e-28 -3.48754248e-10] [ 4.01171937e-48 -3.01757865e-28 -3.48754248e-10] [-4.01171937e-48 3.01757865e-28 3.48754248e-10] [-2.61138912e-11 -2.61138912e-11 -2.75330975e-09] [ 2.61138912e-11 2.61138912e-11 -2.75330975e-09] [-2.61138912e-11 2.61138912e-11 2.75330975e-09] [ 2.61138912e-11 -2.61138912e-11 2.75330975e-09] [-2.22397616e-09 -2.22397616e-09 -2.05439465e-09] [ 2.22397616e-09 2.22397616e-09 -2.05439465e-09] [-2.22397616e-09 2.22397616e-09 2.05439465e-09] [ 2.22397616e-09 -2.22397616e-09 2.05439465e-09]] stress = [-3.98174681e-11 -3.98174681e-11 5.01468277e-11 1.40364896e-27 -2.78497014e-48 -1.47077460e-63] energy per atom = -6.8138030344854 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0