Sonu,
On Mon, Apr 12, 2010 at 2:05 PM, sonu kumar <[email protected]> wrote: > Dear Marcos, > > I have problem with position of fermi level in density of states profile? > .EIG and .DOS files have shifted energy scales, perhaps in .EIG file fermi > level is shifted to zero of energy, but not in .DOS file.? Where/which file > should i look to *change/shift the fermi level*? > > I am not sure as to how you are obtaining your DOS... The EIG file has no shift, neither do the DOS/PDOS calculated with the ProjectedDensityOfStates block. As a matter of fact, if you look at the first line of your EIG file, it gives you the Fermi Energy, so that you can make the shifts by yourself. > Also, in spin polarized calculations .EIG file gives dos for both spin > states in same direction, i mean, states overlap with each other. How can i > get the *dos for spin up and down separately using .EIG file*, although i > can get it using .DOS file, but there fermi level is not shifted to zero of > energy ? > What do you get as a DOS file? If you are using the ProjectedDensityOfStates block, you should get three columns: the first has the energy ranges, the second has the spin up DOS, and the last has the spin down DOS. So if you want the separate spin components, there they are, directly. However, if you are using eig2dos, looking at the code you'll see it is made in such a way that it will output only the spin up component. Generalizing this for the two spin componentes is very easy. I might have a modified version of eig2dos that does that, but it is in my personal computer at home. I will try to find it and send it to the list as soon as I can. If you are in a big hurry, I suggest you look at the code and try to make the changes yourself - it's easy and it would be a good programming exercise in F90 :) Cheers, Marcos
