Examples

For user's convenience, input files for six examples can be found in 'work/unfolding_example' as follows:

• SiC_Perfect.dat

  The primitive cell of SiC in a two-dimensional honeycomb structure without imperfection for analyzing how each band consists of pseudo-atomic orbitals, where the collinear non-spin polarized calculation is performed.

• SiC_C_NSP_P.dat

  The ($2\times 2$) supercell of SiC in a two-dimensional honeycomb structure without imperfection for unfolding bands, where the collinear non-spin polarized calculation is performed.

• SiC_C_SP_V.dat

  The ($2\times 2$) supercell of SiC in a two-dimensional honeycomb structure with a Si vacancy for unfolding bands, where the collinear spin polarized calculation is performed.

• SiC_NC_SO_P.dat

  The ($2\times 2$) supercell of SiC in a two-dimensional honeycomb structure without imperfection for unfolding bands, where the non-collinear calculation is performed with spin-orbit coupling.

• SiC_NC_SO_V.dat

  The ($2\times 2$) supercell of SiC in a two-dimensional honeycomb structure with a Si vacancy for unfolding bands, where the non-collinear calculation is performed with spin-orbit coupling.

• BCC_Fe_Perfect.dat

  The primitive cell of Fe in the BCC structure without imperfection for analyzing how each band consists of pseudo-atomic orbitals, where the collinear spin polarized calculation is performed.

• BCC_Fe_C_SP_Perfect.dat

  The cubic cell of Fe in the BCC structure without imperfection for unfolding bands, where the collinear spin polarized calculation is performed.

• BCC_Fe_N_SO_Disorder.dat

  The cubic cell of Fe in the BCC structure with structural disorder for unfolding bands, where the non-collinear calculation is performed with spin-orbit coupling.