The ABINIT Users Mailing List ( CLOSED )

[Fabien Bruneval <fabien.bruneval@polytechnique.fr>]

Dear Farah,

I just want to say in addition to all previous comments that the 
electron affinity is defined as the difference between the neutral and 
the charged molecule with the SAME geometry (of the neutral molecule). 
Indeed, the time scale needed to inject an additional electron in the 
system is much much shorter than the time scale of the atomic relaxation.
Let us know the final result with correct occupancies, correct geometry 
and spin-polarization...


Fabien




Jin Zhang wrote:
> Dear Farah,
>  
> Would you mind giving it a try to perform a spin-ploarized calculation?
>  
> Best,
> Jin Zhang
>  
> On 8/18/07, *farah marsusi* <fmarsusi@yahoo.com 
> <mailto: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
>      
>
>     ------------------------------------------------------------------------
>     Need a vacation? Get great deals to amazing places
>     
> <http://us.rd.yahoo.com/evt=48256/*http://travel.yahoo.com/;_ylc=X3oDMTFhN2hucjlpBF9TAzk3NDA3NTg5BHBvcwM1BHNlYwNncm91cHMEc2xrA2VtYWlsLW5jbQ-->on
>     Yahoo! Travel.
>
>
>
>
> --
> MPhil
> Dept. of Physics, Peking University
> Beijing, 100871, P.R.China
> Phone: 86-10-62768590