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8.3 Projection over atomic states, DOS

The code projwfc.x calculates projections of wavefunctions over atomic orbitals. The atomic wavefunctions are those contained in the pseudopotential file(s). The Löwdin population analysis (similar to Mulliken analysis) is presently implemented. The projected DOS (or PDOS: the DOS projected onto atomic orbitals) can also be calculated and written to file(s). More details on the input data are found in file Doc/INPUT_PROJWFC.*. The ordering of the various angular momentum components (defined in routine flib/ylmr2.f90) is as follows: P0, 0(t), P1, 0(t), P1, 1(t)cos$ \phi$, P1, 1(t)sin$ \phi$, P2, 0(t), P2, 1(t)cos$ \phi$, P2, 1(t)sin$ \phi$, P2, 2(t)cos2$ \phi$, P2, 2(t)sin2$ \phi$ and so on, where Pl, m=Legendre Polynomials, t = cos$ \theta$ = z/r, $ \phi$ = atan(y/x).

The total electronic DOS is instead calculated by code dos.x. See Example 08 for total and projected electronic DOS calculations.



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