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[Pio Baettig <baettigp@gmx.net>]

Dear professor Torrent,

please find attached the PAW and the input file for atompaw used for the 
calculations in the previous e-mail.
Thank you very much for your help and your time.

Best regards,

Pio Baettig

Marc Torrent wrote:
> Hi,
>
> Just to be sure...
> Did you perform all calculations with the tetrahedron method (i.e. 
> prtdos=2 for Abinit, ismear=-5 for vasp or lbroad=-1/0 for hilapw) ?
> Are you sure that the k-points sets are the same for the three codes ? 
> (note that Abinit uses by default a shifted grid...see shiftk keyword).
>
>
> Marc Torrent
Bi 83
LDA-PW scalarrelativistic loggrid 2001
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
2        !lmax spdf, f electrons present, so 3
2.6 2.6 2.6 2.6      ! rpaw rshape rvloc rcore
y
4.
n
y
3
n
y
2
n
vanderbilt
3 0. ultrasoft
2.6
2.6
2.6
2.6
2.6
2.6
0
vanderbilt

Attachment: Bi_abinit.paw.bz2
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