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["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Hi,

I think (but I may mistake) that the occupancy you want for dataset 3 is
22200
instead of
22110

Also I'm a bit surprised at the low value for ecut you have and for
the size of your cell which seems a little small.

Regards,

PMA

On 8/18/07, farah marsusi <fmarsusi@yahoo.com> wrote:
> Dear users:
> In order to compute affinity of CH, I made an in put file for computing
> total energy of neutral and negative charged CH and then subtract them :
> E(CH)-E(CH)-  ,but the result is not correct( about 3ev) and differs from
> experiment(1.1 ev) .Is there any one tell me what is my mistake?
> Here is my in put file for CH -  and CH  after convergence test :
>
> ndtset  2
> acell 10 10 10
> ecut  12
> ionmov  2
> ntypat  2
> natom  2
> xangst
>           0.000000    0.000000    0.158311
>           0.000000    0.000000   -0.949865
> ixc  11
>
> charge1   0           # neutral particle
> nband1  5
> occ1   2 2 1 0 0
>
> charge2    -1          # charged particle
> nband2  5
> occ2   2 2 1 1 0
>
> typat  1 2
> znucl  6 1
> nkpt  1
> toldfe  5.0d-8
>
>
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-- 
Pierre-Matthieu Anglade