[Pw_forum] Fermi level shift

[Mohamad Moadeli]

Dear all,
I am trying to calculate the Fermi level shift and opening gap of a
combined system (graphene sheet adsorbed on metals). To calculate opening
gap, I set verbosity='high' in the input file and subtracted the last two
numbers (red and blue ones) according to the nonzero occupation numbers at
the special kpoint (corresponding to capital k of pristine graphene).
To calculate Fermi level shift, I subtract the middle of opening gap from
Fermi energy.
I wonder if I am on the right way.
Any suggestion will be appreciated.

k = 0.3333 0.0000 0.0000 ( 27620 PWs)   bands (ev):

   -19.3735 -18.7397 -18.7306 -16.8838 -16.8794 -14.3557 -14.3525 -13.2579
   -13.2482 -12.6293 -11.4997 -11.4955 -10.0191 -10.0120  -9.6217  -8.3955
    -7.7643  -7.7604  -7.3341  -6.6206  -6.6138  -4.6188  -4.6153  -1.9336
    -1.9291   0.5848   0.5899   2.9809   2.9861

     occupation numbers
     0.0222   0.0222   0.0222   0.0222   0.0222   0.0222   0.0222   0.0222
     0.0222   0.0222   0.0222   0.0222   0.0222   0.0222   0.0222   0.0222
     0.0222   0.0222   0.0222   0.0222   0.0222   0.0222   0.0222   0.0142
     0.0080   0.0000   0.0000   0.0000   0.0000

M. M
Shahid Chamran University of Ahvaz

sorry, I forgot  add some terms at first



On Sat, Aug 30, 2014 at 2:24 PM, Mohamad Moadeli <
mohammad.moaddeli at gmail.com> wrote:

> Dear all,
> I am trying to calculate the Fermi level shift of a combined system
> (graphene sheet adsorbed on metals), so I set verbosity='high' in the
> input file and subtracted the last two numbers (red and blue ones)
> according to the nonzero occupation numbers at the special kpoint
> (corresponding to capital k of pristine graphene). I wonder if I am on the
> right way.
> Any suggestion will be appreciated.
>
> k = 0.3333 0.0000 0.0000 ( 27620 PWs)   bands (ev):
>
>    -19.3735 -18.7397 -18.7306 -16.8838 -16.8794 -14.3557 -14.3525 -13.2579
>    -13.2482 -12.6293 -11.4997 -11.4955 -10.0191 -10.0120  -9.6217  -8.3955
>     -7.7643  -7.7604  -7.3341  -6.6206  -6.6138  -4.6188  -4.6153  -1.9336
>     -1.9291   0.5848   0.5899   2.9809   2.9861
>
>      occupation numbers
>      0.0222   0.0222   0.0222   0.0222   0.0222   0.0222   0.0222   0.0222
>      0.0222   0.0222   0.0222   0.0222   0.0222   0.0222   0.0222   0.0222
>      0.0222   0.0222   0.0222   0.0222   0.0222   0.0222   0.0222   0.0142
>      0.0080   0.0000   0.0000   0.0000   0.0000
>
> M. M
> Shahid Chamran University of Ahvaz
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140830/4f0ab65a/attachment.html>