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 13:53:55 -100.713051 2.6150 BFGS: 1 13:53:55 -101.157834 1.5963 BFGS: 2 13:53:55 -101.423530 0.9854 BFGS: 3 13:53:55 -101.564073 1.0112 BFGS: 4 13:53:55 -101.705950 0.9800 BFGS: 5 13:53:55 -101.821303 0.9037 BFGS: 6 13:53:55 -101.920944 0.8013 BFGS: 7 13:53:56 -102.003626 0.6834 BFGS: 8 13:53:56 -102.068803 0.5563 BFGS: 9 13:53:56 -102.117534 0.4238 BFGS: 10 13:53:56 -102.152244 0.3305 BFGS: 11 13:53:56 -102.176474 0.2563 BFGS: 12 13:53:56 -102.189594 0.1975 BFGS: 13 13:53:56 -102.198504 0.1045 BFGS: 14 13:53:56 -102.200261 0.0596 BFGS: 15 13:53:56 -102.200575 0.0683 BFGS: 16 13:53:56 -102.200800 0.0716 BFGS: 17 13:53:56 -102.201311 0.0723 BFGS: 18 13:53:56 -102.202270 0.1036 BFGS: 19 13:53:56 -102.203957 0.1413 BFGS: 20 13:53:56 -102.205819 0.1252 BFGS: 21 13:53:56 -102.206830 0.0569 BFGS: 22 13:53:56 -102.207032 0.0098 BFGS: 23 13:53:56 -102.207045 0.0009 BFGS: 24 13:53:56 -102.207046 0.0002 BFGS: 25 13:53:56 -102.207046 0.0000 BFGS: 26 13:53:56 -102.207046 0.0000 BFGS: 27 13:53:56 -102.207046 0.0000 BFGS: 28 13:53:56 -102.207046 0.0000 BFGS: 29 13:53:56 -102.207046 0.0000 BFGS: 30 13:53:56 -102.207046 0.0000 BFGS: 31 13:53:56 -102.207046 0.0000 Minimization converged after 31 steps. Maximum force component: 2.7532975177112914e-09 eV/Angstrom Maximum stress component: 5.014610551799949e-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 = [[0.00000000e+00 6.18890748e-36 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.73991459e-36 0.00000000e+00 5.00000000e-01] [2.82118683e-37 5.00000000e-01 7.53716855e-01] [5.00000000e-01 5.30828190e-35 2.46283145e-01] [1.59867228e-36 5.00000000e-01 2.46283145e-01] [5.00000000e-01 0.00000000e+00 7.53716855e-01] [2.54017801e-01 2.54017801e-01 6.25360411e-01] [7.45982199e-01 7.45982199e-01 6.25360411e-01] [2.54017801e-01 7.45982199e-01 3.74639589e-01] [7.45982199e-01 2.54017801e-01 3.74639589e-01] [2.08662440e-01 2.08662440e-01 1.43452818e-01] [7.91337560e-01 7.91337560e-01 1.43452818e-01] [2.08662440e-01 7.91337560e-01 8.56547182e-01] [7.91337560e-01 2.08662440e-01 8.56547182e-01]] cellpar = Cell([[3.628160637279493, -4.0657541934701463e-36, 6.226240769064629e-39], [-6.102542274942108e-36, 3.628160637279493, -2.4298522787249422e-18], [1.0315761832352666e-37, -4.710175773182336e-18, 7.2870671307565065]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.00878564e-67 1.78882130e-31 -1.19800967e-49] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.57764261e-31 -2.25407907e-28 3.48726381e-10] [-4.47205326e-32 2.25586789e-28 -3.48726381e-10] [ 1.78882130e-31 2.25407907e-28 -3.48726381e-10] [ 4.93666139e-48 -2.25407907e-28 3.48726381e-10] [-2.61098300e-11 -2.61098300e-11 -2.75329752e-09] [ 2.61098300e-11 2.61098300e-11 -2.75329752e-09] [-2.61098300e-11 2.61098300e-11 2.75329752e-09] [ 2.61098300e-11 -2.61098300e-11 2.75329752e-09] [-2.22398297e-09 -2.22398297e-09 -2.05442505e-09] [ 2.22398297e-09 2.22398297e-09 -2.05442505e-09] [-2.22398297e-09 2.22398297e-09 2.05442505e-09] [ 2.22398297e-09 -2.22398297e-09 2.05442505e-09]] stress = [-3.98176116e-11 -3.98176116e-11 5.01461055e-11 3.86741347e-28 -1.63173349e-33 -1.70795871e-50] 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