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Density of states (DOS)

To compute the density of states, a self-consistent calculation has to be done first to get the wave functions. To generate a DOS, add to the output_flags either dos or angdos. This will produce a file ``DOS'' in a suitable format for xmgr (it is an ascii text file, and has comments in there). A tetrahedron interpolation scheme is used, where each of the Monkhorst-Pack grid cells is divided into six tetrahedra. If you compute the angular momentum resolved DOS, you must also specify the radius of the muffin-tin spheres (see section

The density of states is output in units of states/eV/unit cell. It does not count both spin states. 2.1).



Jonathan Yates 2001-05-10