[Pw_forum] energy of 33CNT

[Zhu Xi]

Hi Nicholas,
thanks for your reply, but to my understaning, the 0.625eV fermi energy is
wrong, it should be between -5~-4eV, I don't know why the code give such a
fermi energy.....


On 1/10/08, Nicholas E. Singh-Miller <nedward at mit.edu> wrote:
>
> Dear Zhu Xi,
>
> I have not run your input file, but assuming that it is correct and this
> 0.625eV is what you read directly from the output, this Fermi energy
> should also be correct.  If you are interested in the work function of
> the (3,3)CNT you will have to obtain the difference between a vacuum
> potential and the Fermi energy.  In short the potential in the vacuum != 0
> due to the use of periodic boundary conditions.  If you  use pp.x to
> obtain the potential remember that is is output in Rydbergs.   This is all
> discussed other times on the forum.
>
> best of luck,
>
> Nicholas
>
> On Thu, 10 Jan 2008, Zhu Xi wrote:
>
> > Dear users,
> >
> > I run a scf calculation of (3,3)CNT, but the fermi energy is 0.652eV,
> can
> > anyone give some suggestion? thanks
> >
> >
> ====================================================================================
> >
> > &control
> >         calculation='scf',
> >         PSEUDO_DIR='./',
> >         prefix='33',
> >         forc_conv_thr=1.0D-4,
> > /
> > &SYSTEM
> >         ibrav = 0,
> >          celldm(1)= 18.8972612499,
> >        nat = 12,
> >         ntyp = 1,
> >         ecutwfc = 40.0 ,
> >         nosym = .true. ,
> >         nbnd  = 48 ,
> >   occupations= 'smearing',degauss = 0.001
> >
> > /
> > &electrons
> >        conv_thr    = 1.D-6,
> >        mixing_beta = 0.5D0,
> > /
> > CELL_PARAMETERS
> >     1.0    0.000000000    0.000000000
> >     0.000000000    1.0    0.000000000
> >     0.000000000    0.000000000     0.245951
> > ATOMIC_SPECIES
> >    C    12.00000  C.pz-vbc.UPF
> > ATOMIC_POSITIONS (crystal)
> > C        0.625289967   0.669611155   0.250000000
> > C        0.487077242   0.709466388   0.250000000
> > C        0.291384631    0.523168925   0.250000000
> > C        0.374710033   0.330388845   0.750000000
> > C        0.512922758   0.290533612   0.750000000
> > C        0.708615369   0.476831075   0.750000000
> > C        0.416429985   0.692001578    0.750000000
> > C        0.675464001   0.616817067   0.750000000
> > C        0.312292454   0.592869751   0.750000000
> > C        0.583570015   0.307998422   0.250000000
> > C        0.324535999   0.383182933   0.250000000
> > C        0.687707546   0.407130249   0.250000000
> > K_POINTS automatic
> > 1 1 11 0 0 0
> >
> > ==================================================
> >
>
> *****************************************
> Nicholas E. Singh-Miller
> Ph.D. Candidate
> Prof. Marzari Group (quasiamore.mit.edu)
> Materials Science and Engineering
> Massachusetts Institute of Technology
> 13-4066
> (617)324-0372
> *****************************************
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