compare DOS of different runs

Message

phil · #1 Post by **phil** » Tue Aug 22, 2006 11:33 am

Hi,

I did DOS-calculations for slabs of an alloy A(1-x)B(x), each slab having the same concentration x. I wonder how I can compare DOS. Is the reference energy-level for all calculations the same (assuming same concentrations but different configuration)? If not, how can I calculate a level of reference which is the same for all calculations in order to compare DOS of different configurational runs?

Thanks for help.

Veronika · #2 Post by **Veronika** » Tue Aug 22, 2006 12:39 pm

One possiblity is to analyse all DOSes with respect to the Fermi Energy (eg. shift the energies such that E_f equals to 0 and compare).

cpp6f · #3 Post by **cpp6f** » Tue Aug 22, 2006 2:04 pm

Reference them both to the potential in the middle of the vacuum region. If you run using LDIPOL=.TRUE. and IDIPOL=3, the electric field in the vacuum region will be set to zero and the potential in the vacuum region on both sides of the slab will be printed to the OUTCAR.
<span class='smallblacktext'>[ Edited Tue Aug 22 2006, 04:06PM ]</span>

#4 Post by **admin** » Wed Sep 06, 2006 9:37 am

I would suggest to align the plots to the Fermi level, but you have to use the correct Fermi level of course, as calculated with respect to the vacuum level (as cpp6f indicates in his reply)

nfs21cn · #5 Post by **nfs21cn** » Thu Sep 07, 2006 8:18 am

I would suggest you reading PRB,69,205106
You may get some idea

kristen · #6 Post by **kristen** » Tue Mar 02, 2010 5:47 am

cpp6f, when using LDIPOL=.TRUE. and IDIPOL=3 as you suggest, where in the OUTCAR file the potential in the vacuum region is printed?