[Pw_forum] error on the pseudo wavefunction

[Ari P Seitsonen]

Dear Tram Bui,

   Shouldn't you increase the value of 'nns' for the wave functions that 
you want to become 6s-like? This is what I have understood:

  6S 2 0 1.00 0.00 4.30 4.50
  6S 2 0 0.00 0.10 4.00 4.50
  5P 2 1 6.00 0.00 1.60 1.60
  5S 1 0 2.00 0.00 1.40 1.40

The first column is "just" a label, the second one the principal quantum 
number of the _pseudo_ atom: "1 0" in the second and third column means 
node-less s wave function (like 1s of hydrogen), "2 0" has one node (like 
2s of Li), "2 1" is the node-less p wave function (like 2p of oxygen), 
etc.

   Hopefully this helps.

     Greetings from Zurich (and Happy New Year to every one),

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   Physikalisch-Chemisches Institut der Universitaet Zuerich
   Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935


On Tue, 3 Jan 2012, Tram Bui wrote:

> Dear Everyone,
>      I ran a ld1.x calculation with the following input file. And for the
> output, the ld1ps.wfc file, I got a similar results for both the 5s and 6s
> pseudo wavefunction which is not correct.  Would anyone please give me a
> suggestion on what might have been the reason? here is the input file I
> used:
>    
>  &input
>      title='Cs',
>      zed=55.0,
>      iswitch=3,
>      rel=1,
>      dft='PBE',
>      config='[Kr] 4d10 5s2 5p6 6s1 ',
> 
>      rlderiv=4.30,
>      eminld=-8.0,
>      emaxld=3.0,
>      deld=0.01d0,
>      nld=3,
> /
>  &inputp
>      lloc=0,
>      pseudotype=3,
>      rho0=0.01,
>      file_pseudopw='Cs.uspp-tb.UPF'
> /
> 4
> 6S 1 0 1.00 0.00 4.30 4.50
> 6S 1 0 0.00 0.10 4.00 4.50
> 5P 2 1 6.00 0.00 1.60 1.60
> 5S 1 0 2.00 0.00 1.40 1.40
> 
> Regards,
>  
> Tram Bui
> 
> M.S. Materials Science & Engineering
> trambui at u.boisestate.edu
>