The ABINIT Users Mailing List ( CLOSED )

[Pio Bättig <baettigp@gmx.net>]

Dear Abinit-users,

I am tryin to generate a PAW for In using atompaw 2.2.
I managed to get the logarithmic derivatives to coincide nicely (other 
than l=3, but In does not have f-electrons), as well as the 
wavefunctions (other than wfn3 and wfn5, cf. pdf-file).

However, if I run a test-calculation, there seems to be a big problem 
with a heavily oscillating DOS, which is at the right energies (compared 
to a LAPW-calculation).

I tried to change the pseudopotential scheme and use different rc_i for 
the partial waves (according to the atompaw usersguide, (Step 2.), but 
without success.

I would be grateful for any hints.

Best regards,

Pio Baettig

In 49
LDA-PW scalarrelativistic loggrid 2001
5 5 4 0 0 0
5 1 1   !5p, 1 electrons
0 0 0   !last line of occupation
c !1s  1  core
c !2s  2
c !3s  3
v !4s  4
v !5s  5 v
c !2p  6
c !3p  7
v !4p  8
v !5p  9 v
c !3d 10
v !4d 11 v
2        !lmax spdf, f electrons present, so 3
2.2      ! rpaw rshape rvloc rcore
y
4.
n
n
y
3.
n
VNCT
3 0
0

Attachment: In.abinit.paw.bz2
Description: application/bzip

Attachment: In_analysis.pdf
Description: Adobe PDF document

Attachment: Indium_abinitSCF.tar.bz2
Description: application/bzip