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[Yu Chol Jun <yucj@ghi.rwth-aachen.de>]

zaq Liu wrote:
> 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

Hello,

I am not sure whether you calculated the partial DOS or not, because I 
can't find input file for calculating the partial DOS. I think, if one 
is interested in angular projected DOS of the individual atom, one 
should use input parameter 'prtdos = 3'.

Hope helpful for you.

Yucj.