[Pw_forum] Total DOS and PDOS
fratesi at mater.unimib.it
Fri Oct 12 16:22:24 CEST 2012
For fundamental reasons, PDOS <= DOS (see "spilling"), but generally you
don't miss more than few % (or even much less than that). If you look at
the *_pdos.tot file you will find both the total PDOS and the total DOS
to compare - they should agree rather closely.
Peaks in wavefunction-resolved PDOS may be smeared when you consider all
atoms/wavefunctions summed together.
On 10/12/2012 03:28 PM, Cao TF wrote:
> Dear QE users
> I have tried to get the electronic structure of graphene-BNphene. The
> total DOS got with dos.x is perfect. The information shown in the DOS is
> agree with the energy band. In order to get the component of each kind
> of atoms. The PDOS are calculated with projwfc.x. However, there are
> many additional peaks in the PDOS. And the summation of PDOS is also not
> match the total DOS mentioned above. How to solve it ? Thank you in
> advance !
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