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[shipeng <shipeng_2000@163.com>]

Hello everyone,

I'm learning  to use atompaw & atompaw2abinit , and  wanted to generate a PAW
PP  rare earth element cerium. The following is my input file with some
comments :
Ce 58                                     !definition of atom cerium
GGA-PBE scalarrelativistic loggrid 2001   !All-electrons calc.:GGA-PBE
-log.grid with 2001 grids
6 5 5 4 0                                 !max. n per angular momentum: !6s2
5p6 5d1 4f1
5 1 6                                     ! semi core                   5p:
occ=6
5 2 0                                     !                             5d:
occ=0
4 3 0                                     !                             4f:
occ=0
6 0 0                                     !                             6s:
occ=0
0 0 0                                     !End of occupation section
c                                         !1s: core state
c                                         !2s: core state
c                                         !3s: core state
c                                         !4s: core state
v                                         !5s valence
v                                         !6s valence
c                                         !2p: core state
c                                         !3p: core state
c                                         !4p: core state
v                                         !5p valence
c                                         !3d: core state
c                                         !4d: core state
v                                         !5d valence
v                                         !4f valence
3                                         !max. l for partial wave basis
2.45 2.45 2.45 2.45                       !r_paw, r_shape,r_vloc,r_core(a.u.)
default is rpaw
n
y                                         !add an additional p partial wave ?
yes
-2.0
n
y                                         !add an additional d partial wave ?
yes
2.0
n
y                                         !add an additional f partial wave ?
yes
2.3
n
custom polynom vanderbiltortho besselshape!PS scheme, RRKJ PW+sinc shape func.
4 0 ultrasoft                             !simple bessel vloc
2.45                                      ! r_c matching radius for first  s
partial wave
2.45                                      ! r_c matching radius for second s
partial wave
2.45                                      ! r_c matching radius for first  p
partial wave
2.45                                      ! r_c matching radius for second p
partial wave
2.45                                      ! r_c matching radius for first  d
partial wave
2.45                                      ! r_c matching radius for second d
partial wave
1.55                                      ! r_c matching radius for first  f
partial wave
2.45                                      ! r_c matching radius for second f
partial wave
0

although " evale" and all the curves plotted by logderiv* and wfn* files seem
to be  good. Using the PP file generated by this file, I did some tests such 
as
equilibrium lattice constants and bulk modulous of both gamma cerium and ceria
, the  results are not physical both in GGA and GGA+U scheme. And I could not 
reproduce  the results in paper[PRB_77_155104(2008)]  ,here is my test abinit
script:
# geometry optimization of gamma cerium
# option for output
enunit     2
prtden     1

#spin
nspinor    1
nspden     1
nsppol     1

# PAW-related options
pawecutdg  40.0
#usepawu2    1
#lpawu2      3
#upawu2     6.1 eV   # U
#jpawu2      0.7 eV   # J

# parameters controning the convergence
ecut       16
ecutsm     0.5
#nband      20
occopt     7        # Gaussian smearing
tsmear     0.005    # for f orbital electron

# option for the choice of calculations
ixc        11
nstep      200
iscf       17
toldfe     1.0d-10

# cell optimization
optcell    1
ionmov     3
ntime      15
dilatmx    1.05

# definition of special k-points
kptopt     1
ngkpt      6 6 6
nshiftk    4
shiftk     0.5 0.5 0.5
           0.5 0.0 0.0
           0.0 0.5 0.0
           0.0 0.0 0.5

#Definition of the unit cell
acell      3*9.8
rprim      0.0  0.5  0.5
           0.5  0.0  0.5
           0.5  0.5  0.0
xred       0.0  0.0  0.0
natom      1
ntypat     1
typat      1
znucl      58

AND I'm deeply frustrated by this, is there anything wrong with my PAW
generation file or the test file?
Any comments and advice are welcomed,

thanks,

Peng Shi