Band unfolding for arbitrary systems for Siesta

Band unfolding will be performed as a post-processing tool for SIESTA. However, for general systems that do not comply with the restrictions mentioned in the blue print "unfolding1", specific outputs must be generated by SIESTA (this output requires an a priori knowledge of the translations corresponding to the appr...

Post-processing tool for band unfolding for Siesta

Band unfolding is done as a post-processing of the SIESTA calculation using the same information as already used to compute Fatbands. Periodicity corresponding to a smaller cell is assumed. It may be an approximate because structural distortions or chemical disordered. The partition of the unit cell into smaller ce...