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 16:29:55 -111.507366 5.5229 BFGS: 1 16:29:55 -112.453626 1.4822 BFGS: 2 16:29:55 -112.534189 1.5669 BFGS: 3 16:29:55 -112.610525 1.5288 BFGS: 4 16:29:55 -112.678464 1.4306 BFGS: 5 16:29:55 -112.744445 1.3114 BFGS: 6 16:29:55 -112.808203 1.1823 BFGS: 7 16:29:55 -112.868482 1.0481 BFGS: 8 16:29:55 -112.924098 0.9117 BFGS: 9 16:29:55 -112.974150 0.7747 BFGS: 10 16:29:55 -113.018023 0.6381 BFGS: 11 16:29:55 -113.055329 0.5027 BFGS: 12 16:29:55 -113.085835 0.3688 BFGS: 13 16:29:55 -113.109416 0.2441 BFGS: 14 16:29:55 -113.126028 0.2341 BFGS: 15 16:29:55 -113.135714 0.2215 BFGS: 16 16:29:55 -113.138818 0.2084 BFGS: 17 16:29:55 -113.139996 0.2011 BFGS: 18 16:29:55 -113.146301 0.1585 BFGS: 19 16:29:55 -113.152189 0.1303 BFGS: 20 16:29:55 -113.156901 0.1646 BFGS: 21 16:29:55 -113.158340 0.1551 BFGS: 22 16:29:55 -113.158959 0.1361 BFGS: 23 16:29:55 -113.159986 0.1071 BFGS: 24 16:29:55 -113.162210 0.1061 BFGS: 25 16:29:55 -113.165970 0.1521 BFGS: 26 16:29:55 -113.169318 0.1427 BFGS: 27 16:29:55 -113.171738 0.0846 BFGS: 28 16:29:55 -113.172393 0.0226 BFGS: 29 16:29:55 -113.172439 0.0056 BFGS: 30 16:29:55 -113.172444 0.0010 BFGS: 31 16:29:55 -113.172444 0.0003 BFGS: 32 16:29:55 -113.172444 0.0001 BFGS: 33 16:29:55 -113.172444 0.0000 BFGS: 34 16:29:55 -113.172444 0.0000 BFGS: 35 16:29:55 -113.172444 0.0000 BFGS: 36 16:29:55 -113.172444 0.0000 BFGS: 37 16:29:55 -113.172444 0.0000 Minimization converged after 37 steps. Maximum force component: 4.218743049344554e-09 eV/Angstrom Maximum stress component: 1.6384961731823565e-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, 8.84132286051438e-37, 0.0], [-6.111271854111668e-37, 5.372979516760725, 0.0], [0.0, 0.0, 4.461730315731606]]) forces = [[-1.19270879e-31 -2.17955436e-68 -3.81146869e-09] [ 2.23632898e-32 5.29816686e-31 -3.81146869e-09] [ 0.00000000e+00 0.00000000e+00 3.81146869e-09] [ 0.00000000e+00 0.00000000e+00 3.81146869e-09] [-8.34896153e-31 -1.52568805e-67 3.81146869e-09] [-2.38541758e-31 2.64908343e-31 3.81146869e-09] [ 9.54167032e-31 2.64908343e-31 -3.81146869e-09] [-2.38541758e-31 -4.35910872e-68 -3.81146869e-09] [-2.08724038e-31 -4.21874305e-09 -2.81668627e-09] [ 2.38541758e-31 4.21874305e-09 -2.81668627e-09] [-2.38541758e-31 -4.21874305e-09 2.81668627e-09] [ 4.77083516e-31 4.21874305e-09 2.81668627e-09] [ 2.38541758e-31 -4.21874305e-09 -2.81668627e-09] [-2.38541758e-31 4.21874305e-09 -2.81668627e-09] [ 2.38541758e-31 -4.21874305e-09 2.81668627e-09] [ 2.38541758e-31 4.21874305e-09 2.81668627e-09]] stress = [ 7.34972170e-11 -1.63849617e-10 1.55835180e-10 0.00000000e+00 0.00000000e+00 -1.18539016e-34] energy per atom = -7.073277765937498 =============================================== ==== 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 16:30:00 -112.228405 6.7598 BFGS: 1 16:30:00 -114.542987 1.0781 BFGS: 2 16:30:00 -114.701216 0.6705 BFGS: 3 16:30:00 -114.808681 0.6083 BFGS: 4 16:30:00 -114.832457 0.6373 BFGS: 5 16:30:00 -114.846860 0.6497 BFGS: 6 16:30:00 -114.866278 0.6179 BFGS: 7 16:30:00 -114.886653 0.5348 BFGS: 8 16:30:00 -114.905977 0.4222 BFGS: 9 16:30:00 -114.922865 0.2867 BFGS: 10 16:30:00 -114.934685 0.1508 BFGS: 11 16:30:00 -114.938191 0.1395 BFGS: 12 16:30:00 -114.938561 0.1341 BFGS: 13 16:30:00 -114.939666 0.1112 BFGS: 14 16:30:00 -114.940796 0.0925 BFGS: 15 16:30:00 -114.943840 0.1371 BFGS: 16 16:30:00 -114.946875 0.1286 BFGS: 17 16:30:00 -114.949065 0.0617 BFGS: 18 16:30:00 -114.949490 0.0132 BFGS: 19 16:30:00 -114.949526 0.0012 BFGS: 20 16:30:00 -114.949526 0.0001 BFGS: 21 16:30:00 -114.949526 0.0000 BFGS: 22 16:30:00 -114.949526 0.0000 BFGS: 23 16:30:00 -114.949526 0.0000 BFGS: 24 16:30:00 -114.949526 0.0000 BFGS: 25 16:30:00 -114.949526 0.0000 Minimization converged after 25 steps. Maximum force component: 6.101714735666694e-09 eV/Angstrom Maximum stress component: 2.747769127441384e-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, -1.0668360221233192e-36, 0.0], [2.6877933199404144e-36, 5.531328106855983, 0.0], [0.0, 0.0, 6.770952180902941]]) forces = [[-1.06014754e-66 -2.18172425e-30 -6.10171474e-09] [ 1.88748389e-30 1.09086212e-30 -6.10171474e-09] [ 1.41561292e-30 5.45431062e-31 6.10171474e-09] [-1.88748389e-30 4.20792615e-67 6.10171474e-09] [-1.88748389e-30 2.18172425e-30 6.10171474e-09] [-1.88748389e-30 1.09086212e-30 6.10171474e-09] [ 2.35935487e-30 -1.09086212e-30 -6.10171474e-09] [ 1.85799196e-30 -6.81788828e-32 -6.10171474e-09] [ 4.71870973e-31 -1.83584578e-09 1.22601624e-09] [-4.71870973e-31 1.83584578e-09 1.22601624e-09] [-8.92077622e-46 -1.83584578e-09 -1.22601624e-09] [ 8.92077622e-46 1.83584578e-09 -1.22601624e-09] [ 9.43741946e-31 -1.83584578e-09 1.22601624e-09] [-9.43741946e-31 1.83584578e-09 1.22601624e-09] [ 4.71870973e-31 -1.83584578e-09 -1.22601624e-09] [ 8.92077622e-46 1.83584578e-09 -1.22601624e-09]] stress = [-1.97595633e-11 2.08065024e-11 2.74776913e-10 0.00000000e+00 0.00000000e+00 2.31098431e-47] energy per atom = -7.184345389504976 =============================================== 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