element(s): ['C'] AFLOW prototype label: A_oP16_62_4c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0838', '0.27794535', '0.45742971', '0.80509054', '0.074368855', '0.18951676', '0.70009446', '0.5207376', '0.90843723', '0.46345886', '0.56850299'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.80509054 0.25 0.07436885] [0.18951676 0.25 0.70009446] [0.5207376 0.25 0.90843723] [0.46345886 0.25 0.56850299]] spacegroup = 62 cell = [[9.0838, 0, 0], [0, 2.5248, 0], [0, 0, 4.1552]] ========================================= Step Time Energy fmax BFGS: 0 16:10:30 -100.825569 1.882006 BFGS: 1 16:10:30 -101.123770 1.221087 BFGS: 2 16:10:30 -101.183047 1.098094 BFGS: 3 16:10:30 -101.287656 0.901723 BFGS: 4 16:10:30 -101.369023 0.752800 BFGS: 5 16:10:30 -101.438653 0.690746 BFGS: 6 16:10:30 -101.499210 0.681194 BFGS: 7 16:10:30 -101.551410 0.615601 BFGS: 8 16:10:30 -101.595037 0.508369 BFGS: 9 16:10:30 -101.629188 0.366312 BFGS: 10 16:10:30 -101.652255 0.199253 BFGS: 11 16:10:30 -101.661234 0.085305 BFGS: 12 16:10:30 -101.662655 0.067597 BFGS: 13 16:10:30 -101.663839 0.045326 BFGS: 14 16:10:30 -101.663981 0.043336 BFGS: 15 16:10:30 -101.664207 0.045190 BFGS: 16 16:10:30 -101.664471 0.041332 BFGS: 17 16:10:30 -101.664821 0.044609 BFGS: 18 16:10:30 -101.665120 0.034682 BFGS: 19 16:10:30 -101.665315 0.020667 BFGS: 20 16:10:30 -101.665401 0.018426 BFGS: 21 16:10:30 -101.665441 0.014994 BFGS: 22 16:10:30 -101.665475 0.013754 BFGS: 23 16:10:30 -101.665520 0.015783 BFGS: 24 16:10:30 -101.665566 0.012263 BFGS: 25 16:10:30 -101.665592 0.005328 BFGS: 26 16:10:30 -101.665598 0.003692 BFGS: 27 16:10:30 -101.665599 0.003130 BFGS: 28 16:10:30 -101.665600 0.003372 BFGS: 29 16:10:30 -101.665601 0.003545 BFGS: 30 16:10:30 -101.665603 0.004714 BFGS: 31 16:10:30 -101.665607 0.005764 BFGS: 32 16:10:30 -101.665609 0.004001 BFGS: 33 16:10:30 -101.665610 0.001281 BFGS: 34 16:10:30 -101.665610 0.000166 BFGS: 35 16:10:31 -101.665610 0.000022 BFGS: 36 16:10:31 -101.665610 0.000007 BFGS: 37 16:10:31 -101.665610 0.000001 BFGS: 38 16:10:31 -101.665610 0.000000 BFGS: 39 16:10:31 -101.665610 0.000000 BFGS: 40 16:10:31 -101.665610 0.000000 Minimization converged after 40 steps. Maximum force component: 4.2396012117640325e-09 eV/Angstrom Maximum stress component: 2.465827503808079e-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 = [[0.80347569 0.25 0.06347931] [0.69652431 0.75 0.56347931] [0.19652431 0.75 0.93652069] [0.30347569 0.25 0.43652069] [0.19132079 0.25 0.70553948] [0.30867921 0.75 0.20553948] [0.80867921 0.75 0.29446052] [0.69132079 0.25 0.79446052] [0.52126584 0.25 0.91299197] [0.97873416 0.75 0.41299197] [0.47873416 0.75 0.08700803] [0.02126584 0.25 0.58700803] [0.464015 0.25 0.56286227] [0.035985 0.75 0.06286227] [0.535985 0.75 0.43713773] [0.964015 0.25 0.93713773]] cellpar = Cell([[9.236742148117985, -1.0689961742982272e-37, 0.0], [1.5614961484603617e-36, 2.6044676842155763, 0.0], [0.0, 0.0, 4.243370000482366]]) forces = [[ 4.23960121e-09 -4.90661903e-47 -3.82642297e-09] [-4.23960121e-09 3.21025427e-32 -3.82642297e-09] [-4.23960121e-09 4.90661903e-47 3.82642297e-09] [ 4.23960121e-09 -4.90661903e-47 3.82642297e-09] [-1.66369418e-09 1.28410171e-31 -1.78496332e-09] [ 1.66369418e-09 -1.92544371e-47 -1.78496332e-09] [ 1.66369418e-09 -2.56820342e-31 1.78496332e-09] [-1.66369418e-09 -1.86596030e-31 1.78496332e-09] [-4.08915787e-09 8.02563568e-32 -2.78984167e-09] [ 4.08915787e-09 -6.42050855e-32 -2.78984167e-09] [ 4.08915787e-09 -6.42050855e-32 2.78984167e-09] [-4.08915787e-09 6.42050855e-32 2.78984167e-09] [ 1.34786751e-10 -1.55992794e-48 -3.54203258e-09] [-1.34786751e-10 -3.85230513e-31 -3.54203258e-09] [-1.34786751e-10 2.56820342e-31 3.54203258e-09] [ 1.34786751e-10 1.28410171e-31 3.54203258e-09]] stress = [2.46582750e-10 1.57046690e-11 2.66683254e-11 0.00000000e+00 0.00000000e+00 5.12368789e-34] energy per atom = -6.354100630357816 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0