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
>
