ABINIT Discussion Forums

Dear ABINITers,

I would like to plot both an ultrasoft pseudopotential (given in atomic data files for the ABINIT PAW run), and a norm-conserving PP. Meant is a plot potential energy vs. radial coordinate in arbitrary units for purely illustrative purposes.

Is there a simple way to do this?

Happy New Year (in advance)!

Thanks,
Martin

TU Munich, WSI (T33)

when you generate the PAW with atompaw you get xmgrace files, if I remember correctly, which should do you right.

For the norm-conserving, it depends if you generated them yourself. Otherwise you'll have to extract the data by hand and plot it. I've done this a few times, and it's not too painful but I don't have a universal script. You could also hack abinit to make it spit out the standardized form of the psp (though it uses it in reciprocal space!)

For the comparison be careful that the quantities are a bit different: projectors in particular have a slightly different nature in the NC and PAW cases.

Cheers

Matthieu