[Pw_forum] Charge and spin densities on radial grid given by PAW calculations

[Lorenzo Paulatto]

On Mon, 11 Jan 2010 18:54:19 +0100, Jones Tsz-Kai Wan  
<jwan at phy.cuhk.edu.hk> wrote:
> I actually did the same before but the spin density obtained does not
> change much. What is the gird size you used? Also, I can't see
> plot_num=17 in my current version (4.1.1). Is is only available in the
> CVS version?

I don't remember exactly when it was added, probably 4.2.0. If there exist  
a file named PP/paw_postproc.f90 then it is implemented, otherwise it is  
not. I left it undocumented for a while as it has some some problems (the  
cusp of s wavefunctions on the ions takes a ridiculous cutoff to be  
expanded properly).

I repeat: it takes a huge cutoff to represent the s wavefunctions  
properly, this problem could be worked around but it has not been done  
yet. You could lend a hand if you are interested.

best regards


-- 
Lorenzo Paulatto

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