[CPMD-list] Fermi Energy of Bulk Gold

[Ari P Seitsonen]

Dear Zhenyu,

   I guess that you took the value for chemical potential directly from the
output from the bulk calculation for gold, right? That value is arbitrary,
since it hasn't been adjusted with respect to the vacuum level, what is
probably the case with the value of 5.3 eV.

   Another point: I strongly suggest you to use Fermi broadening (keyword
'FREE ENERGY FUNCTIONAL') for this calculation! It might be that the
calculation converges, however the probability that you're trapped in a
local minimum is high. And should you experience problems with convergence,
you should employ some mixing of the electron density.

     Greetings,

        apsi

On Mon, 2 May 2005, Zhenyu LI wrote:

> Dear All,
>
> When I used the following input file to calculate the electronic
> strucuture of gold,
> I got the chemical potential as 1.41 eV. But the popular value is about -5.3 eV.
> What's the problem?
>
> &CPMD
>  OPTIMIZE WAVEFUNCTION
>  MAXSTEP
>     500
>  LANCZOS DIAGONALISATION
>  LANCZOS PARAMETER
>    100 16 0 1.E-8
> &END
>
> &DFT
>  FUNCTIONAL PBE
> &END
>
> &SYSTEM
>  ANGSTROM
>  SCALE
>  SYMMETRY
>    1
>  CELL
>    4.0782 1.0 1.0 0.0 0.0 0.0
>  CUTOFF
>    70
>  STATES
>    30
>  KPOINTS MONKHORST-PACK
>   9 9 9
> &END
>
> &ATOMS
> *Au_GO_PBE
>  LMAX=D LOC=P
>     4
>    0.0000    0.000    0.00
>    0.5       0.5      0.0
>    0.0       0.5      0.5
>    0.5       0.0      0.5
> &END
>
> Best Wishes,
> Zhenyu
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>

-- 
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   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   CNRS & IMPMC, Université Pierre et Marie Curie
       4 place Jussieu, case 115 / F-75252 Paris
   Tel: +33-1-4427 7542, Fax: +33-1-4427 3785, GSM: +33-6-6736 3820