a basic question about relation between density of state and

bahaar · Post by **bahaar** » Sat Apr 23, 2011 9:07 am

HI dear users.

I have a basic question about relation between density of state and atomic configuration used in abinit's pseudopotential.

for example i used following input for calculaton of density of state for Sr(strontium) :
ixc 7

ndtset 2

jdtset 1 2

acell 3*11.387

xred 0.0 0.0 0.0

ecut 25

kptopt 1

ngkpt 6 6 6

natom 1

ntypat 1

prtdos2 2

prtdos1 3

prtdosm1 1

rprim 0 .5 .5 .5 0 .5 .5 .5 0

typat 1

toldfe 1.0d-8

znucl 38

and used 38-Sr_GGA_fh .on top of the this pseudopotential we have:

strontium, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof (1996), l= 0 local

38.000 2.000 011001 zatom,zion,pspdat ........

.......

So I think 4s2 4p6 5s2 configuration used in this pseudopotential. but when i got the Dos in the output i have this angularmomentum

ABINIT package : DOS file

# nsppol = 1, nkpt = 28, nband(1)= 2

# Tetrahedron method........

.........

# Local DOS (columns 3-7) and integrated local DOS (columns 8-12),

# for atom number iat= 1 iatom= 1

# inside sphere of radius ratsph= 2.000000E+00 Bohr.

#index energy(Ha) l=0, l=1, l=, l=3 , l=4 ......

and when i draw it got the maximum density for (l=2 or 4d2) and there isn't 5s2 orbital.

my question : why the configuration(4s2 4p6 5s2) used in pseudopotential isn,t coincident with orbitals (4s2 4p6 4d2 5d0) in Dosfile?

best regard.