The ABINIT Users Mailing List ( CLOSED )

["Wu Rongqin" <g0203654@nus.edu.sg>]

Dear all,

I tried to use fhi98pp to generate pps but encountered some problems:

1 how to choose lmax for an electronic configuration including 2 principle quantum numbers? This is quite common in the 4^th low elements.

   For Cu, if 3d(10) is included, then the configuration is 3d(10),4s(1),4p(0), then the lmax=2 will give out only 3d(10), 4s(1), 4p(0) pps, however if 3d(10) is not included, then it gives out 4s(1),4p(0),4d(0). So how to choose this parameter is really confusing.

2, very common, the pps include spectra ‘ghost state’. However, increasing r_cutoff cannot remove it. Then how can we do ?

3, according to my experience, many pps in the website (mainly metals) generate larger (2-4%) lattice constant, (Cu, Ag…). Can the abinit developers test and generate new ones?

 

Rongqin Wu