The ABINIT Users Mailing List ( CLOSED )

[Pio Baettig <baettigp@gmx.net>]

Dear Abinit-users,

I am having some difficulty generating a Bi-PAW for use with abinit with 
atompaw.
I manage to get good fits for the logaritmic derivatives for the p-, d- 
and f-orbitals, but so far the s-orbitals eluded me.
The all-electron calculation shows a discontinuity for the s-orbitals at 
about 0 Ry
plot 'logderiv.0' using 1:2,'logderiv.0' using 1:3
which can be fit if two additional partial waves are included
y
-1
y
1
...
2.6
2.6

but then the magnitudes of the wavefunctions and projectors differ a 
great deal.
plot 'wfn1' using 1:2,'wfn1' using 1:3, 'wfn1' using 1:4

Also, sometimes the results look good for 2000 loggrid-points, but if 
the number of points is reduced (to 700 e.g.) the wavefunction gets 
compressed.
Does anyone have an idea on what I might be overlooking?

I also have a more general question:
In the usersguide-pdf for atompaw it is mentioned that "too close 
reference energies produce 'hard' projector functions"
I put them about one Ry below and one Ry above the discontinuity, is 
this in the safe range?

Thank you very much in advance for your help.

Best regards,

Pio Baettig

Bi 83
LDA-PW scalarrelativistic loggrid 2000
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
y
1
n
y
1
y
3
n
y
4
y
7
n
y
2
y
4
n
vanderbilt
3 0.
2.6
2.6
2.6
2.6
2.6
2.6
2.6
2.6
2.6
2.6
2.6
0