[Pw_forum] DOS per eV per volume
fratesi at mater.unimib.it
Wed May 9 16:34:23 CEST 2012
"All DOS(E) are in states/eV plotted vs E in eV"
i.e., states/eV/cell; if you want them in states/eV/volume you should
divide by volume/cell.
To be sure, you can try once integrating numerically (histograms would
be enough) the DOS up to the Fermi level to see you get the number of
electrons (or the electron density) you expect for your system.
On 05/09/2012 03:40 PM, pari shok wrote:
> Dear All,
> My question is: for calculating DOS per volume, whether I should divide
> it to unit cell volume that is given by scf output file or by unit cell/
> 4(pi)^3. as you know the difference is a factor of 100.
> I appreciate your help.
> P Shok
> Pw_forum mailing list
> Pw_forum at pwscf.org
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