The energy given for the PDOS is not relative to the Fermi energy, but
relative to the vacuum energy ("the program's energy zero").David 2009/6/8 shihitwh <[email protected]> > Dear siesta users, > I have read the siesta-2.0.2 manual, and I wonder the > ProjectedDensityOfStates. The manual said that The block must be a single > line with the energies of the range for PDOS projection, (*relative to the > program's zero,* i.e. the same as the eigenvalues printed by the program), > the peak width (an energy) for broadening the eigen- > values, the number of points in the energy window, and the energy units. An > example is: > %block ProjectedDensityOfStates > -20.00 10.00 0.200 500 eV > %endblock ProjectedDensityOfStates > I wonder *"relative to the program's zero," what it means? it means that > the * density of states is relative to fermi energy and "-20.00" is > relative to the fermi energy or "-20.00" is an absolute value and I have to > minus the fermi energy by myself when I plot the density of states ? > Best Wishes! > Shi > > > > ------------------------------ > 网易全新推出企业邮箱 <http://qiye.163.com/?ft=2> > > ------------------------------ > 网易全新推出企业邮箱 <http://qiye.163.com/?ft=2>
