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["zaq Liu" <iloveabinit@gmail.com>]

Dear All,

I calculate the DOS and band structure of GdN using PAW whose atomic
data are generated by atompaw. The spin is considered. The DOS with
spin-up and spin-down looks to be reasonable, since the f states are
split near the Fermi level and rather local, which is very similar to
the report in PRB 75, 184422 (2007). Unfortunately, the electronic
band structures show no f states at all. I am puzzled where the f
states are located in the band structure. The PAW of Gd uses the 4f7
5s2 5p6 5d1 6s2 as valence. I attach the DOS and band structures
figures in the attached PDF file. I also attach the input file for the
band structure calculation below. I also doubt if the atom data of Gd
is wrong. The input file for Gd atom data is also attached.

I am appreciated for any help!

Bo Liu

# Crystalline GdN :

ndtset 2

diemix 0.1
tsmear 0.01
occopt 7

nsppol   2
spinat
0.0 0.0 1.0
0.0 0.0 7.0

nband 25

#Dataset 1 : usual self-consistent calculation

kptopt1 1
ngkpt1  4 4 4
nshiftk1 4
shiftk1
       0.5 0.5 0.5
       0.5 0.0 0.0
       0.0 0.5 0.0
       0.0 0.0 0.5
prtden1  1
toldfe1  1.0d-10

#Dataset 2 : the band structure
iscf2    -2
getden2  -1
kptopt2  -6
ndivk2   8 4 6 7 8 3
kptbounds2

0 0 0 #G
0.5 0 0.5 #X
0.5 0.25 0.75 #W
0.5 0.5 0.5 #L
0 0 0 #G
0.375 0.375 0.75 #K
0.5 0 0.5 #X

tolwfr2  1.0d-12
enunit2  1             # Will output the eigenenergies in eV

#Common input variables

#PAW specific data
 pawecutdg 40.0

#Definition of the unit cell

acell  9.45 9.45 9.45
angdeg 90 90 90

#Definition of the atom types
ntypat 2
znucl  7 64

#Definition of the atoms

brvltt -1
#chkprim 0
natom 2
spgroup 225
typat   1 2
xred
              0.500000   0.500000   0.500000
              0.000000   0.000000   0.000000

#Definition of the planewave basis set
ecut 25.0

#Definition of the k-point grid

kptopt 1
ngkpt  4 4 4
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 SCF procedure
nstep 350
#toldfe 1.0d-6
diemac 2.0


The input file for Gd atom data:

Gd 64
LDA-PW scalarrelativistic loggrid 2001
6 5 5 4 0
4 3 7
5 2 1
0 0 0
c
c
c
c
v
v
c
c
c
v
c
c
v
v
3
2.2
n
y
0
n
y
0
n
y
0
n
vanderbilt
4 0 ultrasoft
2.2
2.2
2.2
2.2
2.2
2.2
2.2
2.2
0

Attachment: Doc1.pdf
Description: Adobe PDF document