The ABINIT Users Mailing List ( CLOSED )

[Pio Baettig <baettigp@gmx.net>]

Dear Professor Torrent,

thank you very much for your help. I managed to get good fits for the
logarithmic derivatives for l=0, l=1 and for the occupied 5d-band, and
not perfect fits for the unoccupied d-band and for l=3.
The wavefunctions are now all <15 (p for wfn3, l=1 with minimum at -13
and maximum at about 10), so the PAW should be usable for a first test.

I converted it with atompaw2abinit using the standard parameter ("no"
for real space optimization) and tried to perform a ground state
calculation for Bismuth.

Unfortunately, abinit stops with the following error:
"
  newocc : BUG -
   It was not possible to find Fermi energy in 60 bissections.
   nelecthi=  3.00000000002107E+01, and nelectlo=  2.99999999998639E+01.
   Action : contact ABINIT group.

.Delivered    0 WARNINGs and   0 COMMENTs to log file.

  leave_new : decision taken to exit ...
"

using the same input-file and the USPP-PAW from the abinit-website, the
same calculation runs without problems.

Thank you very much for any hints.

Best regards,

Pio Baettig


Marc Torrent wrote:
> Now, as you have suppressed the f- partial waves, you should:
> - put lmax=2
> - put the l used to compute the pseudopotential back to l=lmax+1=3
>
> In principle (except for particular computations... high pressures, 
> excited states, and so on) you should not need 3 partial waves for d 
> electrons. I suggest that you suppress  the third d- partial wave and, 
> consequently that you move the d- reference enrgy to get good log. 
> derivatives again (for ex., try E=1 or 2 Ry)
>
> 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
1
n
y
3
n
y
2
n
vanderbilt
3 0.
2.6
2.6
2.6
2.6
2.6
2.6
1
6 1 3
0 0 0
0

Attachment: logderiv0_3.pdf
Description: Adobe PDF document

Attachment: wfn1_4.pdf
Description: Adobe PDF document

Attachment: wfn5_8.pdf
Description: Adobe PDF document

Attachment: wfn9_10.pdf
Description: Adobe PDF document

# Elemental Bi test, R-3m
# Convergence with respect to the number of k points and e_cut.

#datasets
ndtset 1

#Definition of the k-point grids
kptopt 1          # Option for the automatic generation of k points, taking
                  # into account the symmetry
ngkpt 6 6 6

#Definition of the planewave basis set
ecut 20.0         # kinetic energy cut-off, in Hartree

pawecutdg 40

getwfk 0         # don't restart from previous wavefunctions
prtwf  0         # don't print wavefunctions
prtden 0         #don't print density

#Definition of the unit cell
acell 4.7236 4.7236 4.7236 angstrom
angdeg 57.3476 57.3476 57.3476

#Definition of the atom types
ntypat 1
znucl 83

#Definition of the atoms
natom 2          # two atoms in the rhombohedral unit cell
typat 1 1
xred
0.23407 0.23407 0.23407
0.76593 0.76593 0.76593

#Definition of the SCF procedure
nstep 100          # Maximal number of SCF cycles
toldfe 1.0d-8     # Convergence Criterion (Hartree)
occopt 7          # metallic
tsmear 5.0d-3     #gaussian smearing


#DOS
prtdos 2 #smearing=1, tetrahedron=2

#magnetism
nsppol 1