element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', '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: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: Sim_LAMMPS_LCBOP_LosFasolino_2003_C__SM_469631949122_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 16:14:35 -112.756207 3.0503 BFGS: 1 16:14:35 -113.136491 1.2522 BFGS: 2 16:14:35 -113.199294 0.4540 BFGS: 3 16:14:35 -113.206905 0.4299 BFGS: 4 16:14:35 -113.221537 0.3626 BFGS: 5 16:14:35 -113.247707 0.4695 BFGS: 6 16:14:35 -113.267367 0.4088 BFGS: 7 16:14:35 -113.277621 0.1396 BFGS: 8 16:14:35 -113.278771 0.0939 BFGS: 9 16:14:35 -113.279256 0.0866 BFGS: 10 16:14:35 -113.279771 0.0755 BFGS: 11 16:14:35 -113.280734 0.0811 BFGS: 12 16:14:35 -113.281726 0.0665 BFGS: 13 16:14:35 -113.282341 0.0315 BFGS: 14 16:14:35 -113.282489 0.0166 BFGS: 15 16:14:35 -113.282510 0.0128 BFGS: 16 16:14:35 -113.282516 0.0105 BFGS: 17 16:14:35 -113.282526 0.0093 BFGS: 18 16:14:35 -113.282540 0.0100 BFGS: 19 16:14:35 -113.282556 0.0096 BFGS: 20 16:14:35 -113.282565 0.0049 BFGS: 21 16:14:35 -113.282567 0.0011 BFGS: 22 16:14:35 -113.282568 0.0005 BFGS: 23 16:14:35 -113.282568 0.0004 BFGS: 24 16:14:35 -113.282568 0.0004 BFGS: 25 16:14:35 -113.282568 0.0003 BFGS: 26 16:14:35 -113.282568 0.0002 BFGS: 27 16:14:35 -113.282568 0.0001 BFGS: 28 16:14:35 -113.282568 0.0000 BFGS: 29 16:14:35 -113.282568 0.0000 BFGS: 30 16:14:35 -113.282568 0.0000 BFGS: 31 16:14:36 -113.282568 0.0000 BFGS: 32 16:14:36 -113.282568 0.0000 BFGS: 33 16:14:36 -113.282568 0.0000 Minimization converged after 33 steps. Maximum force component: 3.397958122302165e-09 eV/Angstrom Maximum stress component: 6.870505756490801e-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 = [[5.55404671e-02 0.00000000e+00 1.20457985e-01] [9.44459533e-01 0.00000000e+00 8.79542015e-01] [5.55540467e-01 5.00000000e-01 1.20457985e-01] [4.44459533e-01 5.00000000e-01 8.79542015e-01] [5.55966673e-01 6.15483011e-35 3.52331495e-01] [4.44033327e-01 0.00000000e+00 6.47668505e-01] [5.59666728e-02 5.00000000e-01 3.52331495e-01] [9.44033327e-01 5.00000000e-01 6.47668505e-01] [2.11884964e-01 1.13627633e-34 9.41569236e-01] [7.88115036e-01 0.00000000e+00 5.84307637e-02] [7.11884964e-01 5.00000000e-01 9.41569236e-01] [2.88115036e-01 5.00000000e-01 5.84307637e-02] [7.27933052e-01 3.31413929e-35 4.17052236e-01] [2.72066948e-01 0.00000000e+00 5.82947764e-01] [2.27933052e-01 5.00000000e-01 4.17052236e-01] [7.72066948e-01 5.00000000e-01 5.82947764e-01]] cellpar = Cell([[9.15171725258162, 1.0931448583558786e-20, -0.1004497647534385], [-1.3934944217202929e-21, 2.5424228636628015, -1.2889492047036625e-19], [0.46046135903947977, -2.0378490767856997e-19, 4.101310611549523]]) forces = [[ 1.82016632e-09 -4.70008886e-30 1.18167813e-10] [-1.82016632e-09 4.70008886e-30 -1.18167813e-10] [ 1.82016632e-09 -4.76276442e-30 1.18167813e-10] [-1.82016632e-09 4.70008886e-30 -1.18167813e-10] [-3.39795812e-09 3.22343508e-29 -6.90799506e-10] [ 3.39795812e-09 -3.21716752e-29 6.90799506e-10] [-3.39795812e-09 3.21716752e-29 -6.90799506e-10] [ 3.39795812e-09 -3.21716752e-29 6.90799506e-10] [-2.35334922e-09 -2.79595369e-30 2.55280343e-11] [ 2.35334922e-09 2.79595369e-30 -2.55280343e-11] [-2.35334922e-09 -2.92130482e-30 2.55280343e-11] [ 2.35334922e-09 2.79595369e-30 -2.55280343e-11] [ 1.56007787e-09 1.49674269e-28 -2.99764207e-09] [-1.56007787e-09 -1.49674269e-28 2.99764207e-09] [ 1.56007787e-09 1.49674269e-28 -2.99764207e-09] [-1.56007787e-09 -1.49674269e-28 2.99764207e-09]] stress = [-6.87050576e-10 -3.18747486e-10 -3.90021401e-10 5.71724358e-32 1.05802479e-10 -3.63095609e-31] energy per atom = -7.080160480427275 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0