[Pw_forum] Generate pseudopotential for Sb

[Vo, Trinh (388C)]

Dear Lorenzo,

I did not see they coincide at r>rcut (rcut=0.8 au) for the 4d wfc.
Attached is my plot. Did you have different plot.  I use QE 4.1.2.

Thanks,

Trinh


On 3/3/10 2:19 AM, "Lorenzo Paulatto" <paulatto at sissa.it> wrote:

> On Tue, 02 Mar 2010 21:52:02 +0100, Vo, Trinh (388C)  
<Trinh.Vo at jpl.nasa.gov>
> wrote:
> I used ld1.x to generate PP for Sb.  I have problem with the 4d wfc.
> 
> When I plot the pseudized wfc and the all-electron wfc do not coincide  
>
> even though I try to change Rcut.  I am not if I made any mistake in the  
>
> input.    I tried both TM and RRKJ, but I could not fix the problem. I  
>
> appreciate if you could help me on this.  Below is my input:

Dear Trinh,
of
> course they do not coincide: they are called "pseudo" for a reason. The
> 
coincide only outside the ultra-soft cutoff radius. I've checked them with
> 
gnuplot and this is actually the case: everything is working
> well.

cheers


P.S.
>   author='abc¹
The closing ' above is not an
> apostrophe, but one of those inverted  
apostrophes that msword puts in
> document (it caused my ld1.x to crash).


-- 
Lorenzo Paulatto

*** Note: my
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