Time taken to complete one outer loop iteration with five inner loop iterations, in calculations on Au nanoparticles of increasing size. The plot shows the time taken by different parts of the algorithm. “Hamiltonian DD” and “Hamiltonian DI” must be interpreted as the density-dependent and density-independent terms of the Hamiltonian, respectively.
Density of states of Pt13 obtained with ONETEP and CASTEP. Agreement is achieved for NGWF radii of 4.0 Å and above.
Lattice parameter stretching of bulk Cu. There are 4 atoms in the CASTEP simulation cell and 500 atoms in the ONETEP simulation cell, forming a 5 × 5 × 5 supercell.
Convergence of the Helmholtz free energy functional with the number of outer loop (NGWF optimization) iterations, for a set of Au cuboctahedral nanoparticles of increasing sizes. The structures of Au13 and Au2057 are also shown in the plot.
BFGS geometry optimization of Pt13 with ONETEP and CASTEP. The table shows the optimized value of the distance to the nearest-neighbour Pt atom.
Bulk modulus, B, and equilibrium lattice parameter, L 0, of bulk Cu, calculated with CASTEP and ONETEP. The value of χ2 corresponding to the fitting of the results to the third-order Birch-Murnaghan equation is also shown.
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