element(s): ['C'] AFLOW prototype label: A_oC16_65_mn Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.883', '1.1391972', '0.87542494', '0.15709997', '0.85013575', '0.6807677'] Parameter values for parameter set 1: ['4.9133', '1.1162152', '1.3733336', '0.10134088', '0.12560938', '0.81864012'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.15709997] [0. 0.85013575 0.6807677 ]] spacegroup = 65 cell = [[4.883, 0, 0], [0, 5.5627, 0], [0, 0, 4.2747]] ========================================= Step Time Energy fmax BFGS: 0 16:40:04 -111.507366 5.522901 BFGS: 1 16:40:04 -112.453626 1.482179 BFGS: 2 16:40:05 -112.534189 1.566933 BFGS: 3 16:40:05 -112.610525 1.528782 BFGS: 4 16:40:05 -112.678464 1.430626 BFGS: 5 16:40:06 -112.744445 1.311394 BFGS: 6 16:40:06 -112.808203 1.182256 BFGS: 7 16:40:06 -112.868482 1.048114 BFGS: 8 16:40:06 -112.924098 0.911692 BFGS: 9 16:40:06 -112.974150 0.774667 BFGS: 10 16:40:06 -113.018023 0.638101 BFGS: 11 16:40:07 -113.055329 0.502678 BFGS: 12 16:40:07 -113.085835 0.368840 BFGS: 13 16:40:07 -113.109416 0.244135 BFGS: 14 16:40:07 -113.126028 0.234079 BFGS: 15 16:40:07 -113.135714 0.221503 BFGS: 16 16:40:07 -113.138818 0.208367 BFGS: 17 16:40:07 -113.139996 0.201095 BFGS: 18 16:40:07 -113.146301 0.158514 BFGS: 19 16:40:08 -113.152189 0.130307 BFGS: 20 16:40:08 -113.156901 0.164649 BFGS: 21 16:40:08 -113.158340 0.155136 BFGS: 22 16:40:08 -113.158959 0.136073 BFGS: 23 16:40:08 -113.159986 0.107053 BFGS: 24 16:40:08 -113.162210 0.106127 BFGS: 25 16:40:08 -113.165970 0.152142 BFGS: 26 16:40:09 -113.169318 0.142689 BFGS: 27 16:40:09 -113.171738 0.084579 BFGS: 28 16:40:09 -113.172393 0.022567 BFGS: 29 16:40:09 -113.172439 0.005613 BFGS: 30 16:40:10 -113.172444 0.001026 BFGS: 31 16:40:10 -113.172444 0.000328 BFGS: 32 16:40:10 -113.172444 0.000065 BFGS: 33 16:40:10 -113.172444 0.000005 BFGS: 34 16:40:10 -113.172444 0.000000 BFGS: 35 16:40:11 -113.172444 0.000000 BFGS: 36 16:40:11 -113.172444 0.000000 BFGS: 37 16:40:12 -113.172444 0.000000 Minimization converged after 37 steps. Maximum force component: 4.218739222544564e-09 eV/Angstrom Maximum stress component: 1.6385080808894765e-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 = [[0.25 0.25 0.16284281] [0.75 0.75 0.16284281] [0.75 0.25 0.83715719] [0.25 0.75 0.83715719] [0.75 0.75 0.83715719] [0.25 0.25 0.83715719] [0.25 0.75 0.16284281] [0.75 0.25 0.16284281] [1. 0.84726814 0.68025433] [1. 0.15273186 0.68025433] [1. 0.84726814 0.31974567] [1. 0.15273186 0.31974567] [0.5 0.34726814 0.68025433] [0.5 0.65273186 0.68025433] [0.5 0.34726814 0.31974567] [0.5 0.65273186 0.31974567]] cellpar = Cell([[4.838201643480752, -1.0327955310322562e-37, 0.0], [3.1934680465744084e-36, 5.372979516760724, 0.0], [0.0, 0.0, 4.461730315731607]]) forces = [[ 4.77083516e-31 -1.01841502e-68 -3.81147749e-09] [ 3.10104285e-30 -3.31135429e-32 -3.81147749e-09] [ 1.31197967e-30 -5.96043771e-31 3.81147749e-09] [ 2.86250110e-30 1.57289329e-31 3.81147749e-09] [-2.38541758e-31 5.09207511e-69 3.81147749e-09] [ 9.54167032e-31 2.64908343e-31 3.81147749e-09] [ 2.38541758e-30 1.32454171e-31 -3.81147749e-09] [-2.86250110e-30 4.96703143e-32 -3.81147749e-09] [ 2.38541758e-31 -4.21873922e-09 -2.81669836e-09] [-4.77083516e-31 4.21873922e-09 -2.81669836e-09] [-3.57812637e-31 -4.21873922e-09 2.81669836e-09] [-2.38541758e-31 4.21873922e-09 2.81669836e-09] [ 3.57812637e-31 -4.21873922e-09 -2.81669836e-09] [-2.38541758e-31 4.21873922e-09 -2.81669836e-09] [-4.77083516e-31 -4.21873922e-09 2.81669836e-09] [-3.57812637e-31 4.21873922e-09 2.81669836e-09]] stress = [ 7.34952107e-11 -1.63850808e-10 1.55835187e-10 0.00000000e+00 0.00000000e+00 -1.63786656e-46] energy per atom = -7.07327776593749 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.10134088] [0. 0.12560938 0.81864012]] spacegroup = 65 cell = [[4.9133, 0, 0], [0, 5.4843, 0], [0, 0, 6.7476]] ========================================= Step Time Energy fmax BFGS: 0 16:40:19 -112.228405 6.759845 BFGS: 1 16:40:19 -114.542987 1.078052 BFGS: 2 16:40:19 -114.701216 0.670451 BFGS: 3 16:40:19 -114.808681 0.608292 BFGS: 4 16:40:19 -114.832457 0.637285 BFGS: 5 16:40:19 -114.846860 0.649707 BFGS: 6 16:40:19 -114.866278 0.617894 BFGS: 7 16:40:19 -114.886653 0.534830 BFGS: 8 16:40:19 -114.905977 0.422156 BFGS: 9 16:40:20 -114.922865 0.286656 BFGS: 10 16:40:20 -114.934685 0.150765 BFGS: 11 16:40:20 -114.938191 0.139534 BFGS: 12 16:40:20 -114.938561 0.134114 BFGS: 13 16:40:20 -114.939666 0.111217 BFGS: 14 16:40:20 -114.940796 0.092493 BFGS: 15 16:40:20 -114.943840 0.137144 BFGS: 16 16:40:20 -114.946875 0.128623 BFGS: 17 16:40:20 -114.949065 0.061682 BFGS: 18 16:40:20 -114.949490 0.013219 BFGS: 19 16:40:20 -114.949526 0.001154 BFGS: 20 16:40:20 -114.949526 0.000098 BFGS: 21 16:40:20 -114.949526 0.000006 BFGS: 22 16:40:21 -114.949526 0.000001 BFGS: 23 16:40:21 -114.949526 0.000000 BFGS: 24 16:40:21 -114.949526 0.000000 BFGS: 25 16:40:21 -114.949526 0.000000 Minimization converged after 25 steps. Maximum force component: 6.101662032219052e-09 eV/Angstrom Maximum stress component: 2.747754260230972e-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 = [[2.50000000e-01 2.50000000e-01 1.10914070e-01] [7.50000000e-01 7.50000000e-01 1.10914070e-01] [7.50000000e-01 2.50000000e-01 8.89085930e-01] [2.50000000e-01 7.50000000e-01 8.89085930e-01] [7.50000000e-01 7.50000000e-01 8.89085930e-01] [2.50000000e-01 2.50000000e-01 8.89085930e-01] [2.50000000e-01 7.50000000e-01 1.10914070e-01] [7.50000000e-01 2.50000000e-01 1.10914070e-01] [9.03851199e-17 1.32373654e-01 8.10460454e-01] [9.03851199e-17 8.67626346e-01 8.10460454e-01] [9.03851199e-17 1.32373654e-01 1.89539546e-01] [9.03851199e-17 8.67626346e-01 1.89539546e-01] [5.00000000e-01 6.32373654e-01 8.10460454e-01] [5.00000000e-01 3.67626346e-01 8.10460454e-01] [5.00000000e-01 6.32373654e-01 1.89539546e-01] [5.00000000e-01 3.67626346e-01 1.89539546e-01]] cellpar = Cell([[4.78534017936016, 2.4189456104963977e-36, 0.0], [5.5886266683538086e-36, 5.531328106855981, 0.0], [0.0, 0.0, 6.7709521809029365]]) forces = [[-2.83122584e-30 -1.43115872e-66 -6.10166203e-09] [-1.88748389e-30 -9.54105812e-67 -6.10166203e-09] [ 5.01362909e-31 -3.74983855e-31 6.10166203e-09] [ 1.88748389e-30 4.09073297e-31 6.10166203e-09] [ 2.35935487e-30 1.19263226e-66 6.10166203e-09] [-4.71870973e-31 1.09086212e-30 6.10166203e-09] [-2.83122584e-30 2.72715531e-31 -6.10166203e-09] [-1.00272582e-30 -2.72715531e-31 -6.10166203e-09] [ 2.35935487e-31 -1.83584695e-09 1.22601707e-09] [-2.35935487e-31 1.83584695e-09 1.22601707e-09] [ 4.71870973e-31 -1.83584695e-09 -1.22601707e-09] [-4.71870973e-31 1.83584695e-09 -1.22601707e-09] [ 4.71870973e-31 -1.83584695e-09 1.22601707e-09] [-4.71870973e-31 1.83584695e-09 1.22601707e-09] [ 4.71870973e-31 -1.83584695e-09 -1.22601707e-09] [-4.71870973e-31 1.83584695e-09 -1.22601707e-09]] stress = [-1.97601283e-11 2.08057937e-11 2.74775426e-10 0.00000000e+00 0.00000000e+00 -4.65669960e-34] energy per atom = -7.184345389504975 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1