[Wien] vacuum space in slab calculation

[Torsten Andersen]

Dear Griselda,

try with an integer number of Si(001) layers, to minimize your basis. I
do not know if it will help you, but I think it will make convergence
easier, as the basis will be more symmetric.

Best regards,
Torsten Andersen



 --- Griselda Garcia <griselda at bethe.fis.puc.cl> wrote: > Hello!! Wien
Users
> 
> I am trying to do Si(001) slab calculation using a slab with 11
> layers 
> and a vacuum of  10, 15 and 20 angstrom and the potential at the
> center 
> of the vacumm is still to large.
> 
> 10 A   ->  :VZERO:v0,v0c,v0x  -1.25711  -0.60101  -0.65610 v5,v5c,v5x
>   
> 0.33972   0.35066  -0.01093
> 15 A   ->  :VZERO:v0,v0c,v0x  -1.10002  -0.44415  -0.65587 v5,v5c,v5x
>   
> 0.48087   0.50787  -0.02700
> 20 A   ->  :VZERO:v0,v0c,v0x  -1.19412  -0.53647  -0.65766 v5,v5c,v5x
>   
> 0.40499   0.41492  -0.00993
> 
> Should I still increase the vacuum in the cell? is it normal such a 
> large value?
> Could exist any other problem?
> 
> Thank you!! for your time and advise.
> 
> Griselda
> Pontificia Universidad Catolica
> Chile
> 
> 
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