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[Pio Bättig <baettigp@gmx.net>]

Dear Professor Torrent,

thank you very much for your help.
I just assumed that all the logarithmic derivatives should be fitted as
good as possible, thats why I chose to include f-PWs.

Now I removed the partial waves for the f-electrons, but the d-electrons
still give me problems. The problem seems to be, that there are two
states, the 5d-electrons at about -2..-1 Ry and the unoccupied 6-d
electrons at about +4 Ryd, which makes the choice of the partial waves
quite difficult. I tried different possibilities to include each of the 
states, only one...
The fit of the logarithmic derivative of the wavefunction always works 
well, but the d-wavefunctions are orders of magnitude smaller than the
projector which is too big (50..100)

What would be the best way to deal with the shallow core-states (5d in
this case) when generating PAW? Which state should be enclosed by the
partial waves, the occupied or the unoccupied?

Best regards,

Pio Baettig

Marc Torrent wrote:
> Is there a reason why you absolutely want to include f- partial waves in 
> your PAW dataset while you do not have any f- valence electrons ?
> This is not a typical way to proceed when generating atomic data... 
> except if you have particular thermodynamical conditions...
>
> Marc Torrent
Bi 83
LDA-PW scalarrelativistic loggrid 1000
6 6 5 4 0 0 
6 1 3   !6p, 3 electrons
0 0 0   !last line of occupation
c !1s  1  core
c !2s  2
c !3s  3
c !4s  4
c !5s  5
v !6s  6 valence
c !2p  7
c !3p  8
c !4p  9
c !5p 10
v !6p 11 valence
c !3d 12
c !4d 13
v !5d 14 valence
c !4f 15
3        !lmax spdf, f electrons present, so 3
2.6 2.6 2.6 2.6      ! rpaw rshape rvloc rcore
y
1
n
y
4
n
y
4
y
7
n
n
vanderbilt
4 0.
2.6
2.6
2.6
2.6
2.6
2.6
2.6
1
6 1 3
0 0 0
0

Attachment: Bi_logderiv0_3.pdf
Description: Adobe PDF document

Attachment: Bi_wfn5_8.pdf
Description: Adobe PDF document