The ABINIT Users Mailing List ( CLOSED )

[Yann Pouillon <yann_pouillon@ehu.es>]

Hi,

Le samedi 21 avril 2007 à 21:56 -0700, James Johns a écrit :
>     Ok, so I'm going partially off of the tutorials here, but I'm attempting 
>     to approximate the workfunction of Magnesium(0001) surfaces.  I've 
>     attatched a sample input file.  My problem is that despite all attempts to 
>     better optimize the convergence critea based on nband, ecut, the kpt grid, 
>     or anything, it's underestimating the workfunction by roughly a factor of 
>     two. 

The last calculations I performed on Mg lead to catastrophic results. I didn't have time to investigate too much in detail, but I clearly suspect the pseudopotential. Thus be careful if you use the one provided on the website.

Best regards,

Yann.