[Pw_forum] Sn pseudopotential

Stefano Baroni baroni at sissa.it
Sat Sep 9 14:42:55 CEST 2006

Hande: beta tin is a metal. You'll need (much?) more k points and  
Gaussian smearing.
The wfc cutoff seems to me to large for an US PP. If it is really  
neede, I would say that the PP is not very optimized.
Also, I kind of remember that the number of atom per unit cell is 4,  
and not 2 ...


On Sep 8, 2006, at 3:11 PM, Hande Ustunel wrote:

> Dear pwscf users,
> Has anyone ever used the pw91 Sn pseudopotential from the web site  
> with
> success?  I'm failing to verify the experimental lattice constants  
> c and a
> for the beta-Sn structure for this pseudopotential and I'm  
> wondering if I'm
> making a silly mistake that I can't see. The alpha-Sn lattice  
> constant on
> the other hand seems fine and is overestimated by only a 3%  
> difference. I
> include my input script to which the input parameters were
>     nk=4
>     ecutwfc=50
>     ecutrho=400
> Thank you very much in advance,
> Hande
> <lattice_constant_white_tin.sh>

Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
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