element(s): ['B', 'N'] AFLOW prototype label: AB_oF32_70_e_f Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.0526', '0.97416556', '0.71109945', '0.27505371', '0.94759177'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'N'] representative atom coordinates = [[0.34994629 0. 0. ] [0. 0.67740823 0. ]] spacegroup = 70 cell = [[7.0526, 0, 0], [0, 6.8704, 0], [0, 0, 5.0151]] ========================================= Step Time Energy fmax BFGS: 0 10:58:52 -223.880870 2.356226 BFGS: 1 10:58:52 -224.794043 0.923960 BFGS: 2 10:58:53 -225.051014 1.037730 BFGS: 3 10:58:53 -225.454550 1.069807 BFGS: 4 10:58:53 -225.716009 0.970077 BFGS: 5 10:58:53 -225.834266 0.803712 BFGS: 6 10:58:53 -225.850390 0.748734 BFGS: 7 10:58:53 -225.875308 0.665325 BFGS: 8 10:58:53 -225.902318 0.595188 BFGS: 9 10:58:53 -225.929782 0.540276 BFGS: 10 10:58:53 -225.958002 0.493476 BFGS: 11 10:58:53 -225.986506 0.451903 BFGS: 12 10:58:53 -226.014766 0.414040 BFGS: 13 10:58:53 -226.042302 0.378919 BFGS: 14 10:58:53 -226.068720 0.345863 BFGS: 15 10:58:53 -226.093722 0.314623 BFGS: 16 10:58:53 -226.117105 0.289622 BFGS: 17 10:58:53 -226.138749 0.262922 BFGS: 18 10:58:53 -226.158605 0.237475 BFGS: 19 10:58:53 -226.176678 0.226154 BFGS: 20 10:58:53 -226.193017 0.252423 BFGS: 21 10:58:53 -226.207710 0.278209 BFGS: 22 10:58:53 -226.220873 0.303376 BFGS: 23 10:58:53 -226.232656 0.327787 BFGS: 24 10:58:53 -226.243236 0.351296 BFGS: 25 10:58:53 -226.252820 0.373747 BFGS: 26 10:58:53 -226.261641 0.394972 BFGS: 27 10:58:53 -226.269957 0.414794 BFGS: 28 10:58:53 -226.278035 0.433037 BFGS: 29 10:58:53 -226.286140 0.449542 BFGS: 30 10:58:53 -226.294514 0.464178 BFGS: 31 10:58:53 -226.303362 0.476852 BFGS: 32 10:58:53 -226.312844 0.487513 BFGS: 33 10:58:53 -226.323072 0.496140 BFGS: 34 10:58:53 -226.334121 0.502738 BFGS: 35 10:58:53 -226.346032 0.507324 BFGS: 36 10:58:53 -226.358821 0.509920 BFGS: 37 10:58:53 -226.372485 0.510550 BFGS: 38 10:58:53 -226.387005 0.509230 BFGS: 39 10:58:53 -226.402354 0.505972 BFGS: 40 10:58:53 -226.418491 0.500778 BFGS: 41 10:58:53 -226.435367 0.493642 BFGS: 42 10:58:53 -226.452924 0.484546 BFGS: 43 10:58:53 -226.471091 0.473465 BFGS: 44 10:58:54 -226.489790 0.460358 BFGS: 45 10:58:54 -226.508927 0.445172 BFGS: 46 10:58:54 -226.527711 0.428467 BFGS: 47 10:58:54 -226.545985 0.410386 BFGS: 48 10:58:54 -226.563686 0.390985 BFGS: 49 10:58:54 -226.580744 0.370312 BFGS: 50 10:58:54 -226.597087 0.348404 BFGS: 51 10:58:54 -226.612637 0.325290 BFGS: 52 10:58:54 -226.627313 0.300984 BFGS: 53 10:58:54 -226.641027 0.275492 BFGS: 54 10:58:54 -226.653689 0.248798 BFGS: 55 10:58:54 -226.665201 0.220865 BFGS: 56 10:58:54 -226.675457 0.191625 BFGS: 57 10:58:54 -226.684340 0.160955 BFGS: 58 10:58:54 -226.691715 0.128636 BFGS: 59 10:58:54 -226.697418 0.094252 BFGS: 60 10:58:54 -226.701224 0.056831 BFGS: 61 10:58:54 -226.702697 0.020760 BFGS: 62 10:58:54 -226.702941 0.018738 BFGS: 63 10:58:54 -226.703484 0.025337 BFGS: 64 10:58:54 -226.703540 0.022705 BFGS: 65 10:58:54 -226.703558 0.020499 BFGS: 66 10:58:54 -226.703587 0.018300 BFGS: 67 10:58:54 -226.703662 0.021822 BFGS: 68 10:58:54 -226.703831 0.025964 BFGS: 69 10:58:54 -226.704198 0.030500 BFGS: 70 10:58:54 -226.704819 0.041836 BFGS: 71 10:58:54 -226.705488 0.037996 BFGS: 72 10:58:54 -226.705828 0.018690 BFGS: 73 10:58:54 -226.705896 0.004672 BFGS: 74 10:58:54 -226.705902 0.000783 BFGS: 75 10:58:54 -226.705902 0.000260 BFGS: 76 10:58:54 -226.705902 0.000061 BFGS: 77 10:58:54 -226.705902 0.000004 BFGS: 78 10:58:54 -226.705902 0.000001 BFGS: 79 10:58:54 -226.705902 0.000000 BFGS: 80 10:58:54 -226.705902 0.000000 Minimization converged after 80 steps. Maximum force component: 1.404980187746929e-09 eV/Angstrom Maximum stress component: 1.0765741393184704e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[3.46066847e-01 7.50632489e-33 4.86925576e-33] [6.53933153e-01 0.00000000e+00 0.00000000e+00] [9.03933153e-01 2.50000000e-01 2.50000000e-01] [5.96066847e-01 2.50000000e-01 2.50000000e-01] [3.46066847e-01 5.00000000e-01 5.00000000e-01] [6.53933153e-01 5.00000000e-01 5.00000000e-01] [9.03933153e-01 7.50000000e-01 7.50000000e-01] [5.96066847e-01 7.50000000e-01 7.50000000e-01] [8.46066847e-01 2.56154031e-33 5.00000000e-01] [1.53933153e-01 1.21040095e-32 5.00000000e-01] [4.03933153e-01 2.50000000e-01 7.50000000e-01] [9.60668468e-02 2.50000000e-01 7.50000000e-01] [8.46066847e-01 5.00000000e-01 1.47158028e-32] [1.53933153e-01 5.00000000e-01 0.00000000e+00] [4.03933153e-01 7.50000000e-01 2.50000000e-01] [9.60668468e-02 7.50000000e-01 2.50000000e-01] [0.00000000e+00 6.53933153e-01 0.00000000e+00] [7.55781981e-34 3.46066847e-01 1.09150020e-32] [2.50000000e-01 5.96066847e-01 2.50000000e-01] [2.50000000e-01 9.03933153e-01 2.50000000e-01] [7.58808787e-34 1.53933153e-01 5.00000000e-01] [0.00000000e+00 8.46066847e-01 5.00000000e-01] [2.50000000e-01 9.60668468e-02 7.50000000e-01] [2.50000000e-01 4.03933153e-01 7.50000000e-01] [5.00000000e-01 6.53933153e-01 5.00000000e-01] [5.00000000e-01 3.46066847e-01 5.00000000e-01] [7.50000000e-01 5.96066847e-01 7.50000000e-01] [7.50000000e-01 9.03933153e-01 7.50000000e-01] [5.00000000e-01 1.53933153e-01 0.00000000e+00] [5.00000000e-01 8.46066847e-01 2.82463148e-33] [7.50000000e-01 9.60668468e-02 2.50000000e-01] [7.50000000e-01 4.03933153e-01 2.50000000e-01]] cellpar = Cell([7.202305987361036, 7.202305987797753, 4.614937049484552]) forces = [[-1.40498019e-09 -5.32651652e-31 0.00000000e+00] [ 1.40498019e-09 -8.87752753e-32 1.13766982e-31] [ 1.40498019e-09 -1.77550551e-31 6.54160145e-31] [-1.40498019e-09 -5.32651652e-31 6.82601891e-31] [-1.40498019e-09 3.55101101e-31 1.36520378e-30] [ 1.40498019e-09 7.10202203e-31 -2.27533964e-31] [ 1.40498019e-09 8.43365116e-31 -1.36520378e-30] [-1.40498019e-09 5.99233108e-31 0.00000000e+00] [-1.40498019e-09 1.77550551e-31 1.36520378e-30] [ 1.40498019e-09 -5.32651652e-31 0.00000000e+00] [ 1.40498019e-09 -5.32651652e-31 -1.36520378e-30] [-1.40498019e-09 -4.43876377e-31 3.41300945e-31] [-1.40498019e-09 1.77550551e-31 -6.82601891e-31] [ 1.40498019e-09 1.77550551e-31 -6.82601891e-31] [ 1.40498019e-09 5.32651652e-31 1.36520378e-30] [-1.40498019e-09 8.87752753e-32 -1.13766982e-31] [ 8.87752753e-32 1.16258082e-09 0.00000000e+00] [-8.87752753e-32 -1.16258082e-09 -1.13766982e-31] [ 2.66325826e-31 -1.16258082e-09 1.99092218e-31] [-5.96458881e-31 1.16258082e-09 3.41300945e-31] [ 1.77550551e-31 1.16258082e-09 1.35653794e-31] [ 6.21426927e-31 -1.16258082e-09 -2.27533964e-31] [ 8.87752753e-32 -1.16258082e-09 -2.48865273e-32] [-3.99488739e-31 1.16258082e-09 2.27533964e-31] [ 3.55101101e-31 1.16258082e-09 2.27533964e-31] [ 0.00000000e+00 -1.16258082e-09 -2.27533964e-31] [-2.66325826e-31 -1.16258082e-09 -2.55975709e-31] [-5.32651652e-31 1.16258082e-09 2.27533964e-31] [ 3.55101101e-31 1.16258082e-09 0.00000000e+00] [-3.55101101e-31 -1.16258082e-09 0.00000000e+00] [-3.99488739e-31 -1.16258082e-09 -2.27533964e-31] [ 8.87752753e-32 1.16258082e-09 2.27533964e-31]] stress = [-1.07657414e-10 -7.02874138e-11 2.90943941e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -7.084559440392396 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0