Density of States

To get DOS, first a standard self-consistent calculation (as described in the previous sections) must be performed. Once that is done, copy the restart file to a new input file and the converged potential as the new starting potential

cp i_lsms.restart i_lsms.dos
cp w_<systemid> v_<systemid>

Edit the i_lsms.dos for dos calculations. First set the mode for DOS

lsmsMode="dos"

Change the energy contour settings so that the points are parallel to the real energy axis

energyContour.grid=3
energyContour.npts= <number of energy points>
energyContour.ebot= <starting energy value>
energyContour.etop= <final energy value>
energyContour.eibot= <imaginary part>

It is important to specify energyContour.eibot as we cannot traverse the real energy line due to singularities. Hence adding a small imaginary part to the energy is necessary. Generallyvalues between 0.001 and 0.005 Ryd are good choices.

lsms will generate an output file called dos.out with three columns

  1. Real part of the energy.

  2. Imaginary part of the energy.

  3. Total Density of States