ABINIT Discussion Forums

Hello,
I have upgraded from 6.2 to 6.8 and now I have a problem with the DOS calculation of GaFeO3.
I use exactly the same input file with both versions but I get very different occupations for the down spin DOS with the 2 versions of the code (see below).
Did I miss something ?
Daniel

===============Input file ===================
# GaFeO3 : Structure Abrahams
#

#Definition of the unit cell
acell 9.60095 16.51054 17.762110 #a,b,c en Bohr
rprim 1 0 0
0 1 0
0 0 1

#Definition of the atom types
ntypat 3 # 3 atoms
znucl 31 26 8 # Ga Fe O

#Definition of the atoms
natom 40 # Ga8Fe8O24
typat 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
xcart # coordonnees cartesiennes en Bohr
1.702632 2.507786 0.000000 #Ga1
3.097843 10.763056 8.881055 #Ga1
6.503107 5.747484 0.000000 #Ga1
7.898318 14.002754 8.881055 #Ga1
7.778210 2.644493 5.477124 #Ga2
6.623215 10.899763 14.358179 #Ga2
2.977735 5.610777 5.477124 #Ga2
1.822740 13.866047 14.358179 #Ga2
1.834454 2.524792 10.370053 #Fe1
2.966021 10.780062 1.488998 #Fe1
6.634929 5.730478 10.370053 #Fe1
7.766496 13.985748 1.488998 #Fe1
6.505700 0.561193 14.131002 #Fe2
7.895725 8.816463 5.249947 #Fe2
1.705225 7.694077 14.131002 #Fe2
3.095250 15.949347 5.249947 #Fe2
9.359006 5.352717 7.619945 # O
5.042419 13.607987 16.501000 # O
4.558531 2.902553 7.619945 # O
0.241944 11.157823 16.501000 # O
4.980013 8.055492 7.726518 # O
9.421412 16.310762 16.607573 # O
0.179538 0.199778 7.726518 # O
4.620937 8.455048 16.607573 # O
6.306864 16.441196 3.552422 # O
8.094561 8.185926 12.433477 # O
1.506389 8.324614 3.552422 # O
3.294086 0.069344 12.433477 # O
1.472786 2.582248 3.492031 # O
3.327689 10.837518 12.373086 # O
6.273261 5.673022 3.492031 # O
8.128164 13.928292 12.373086 # O
8.148326 2.800188 11.943243 # O
6.253099 11.055458 3.062188 # O
3.347851 5.455082 11.943243 # O
1.452624 13.710352 3.062188 # O
4.940649 2.780375 16.678621 # O
9.460776 11.035645 7.797566 # O
0.140174 5.474895 16.678621 # O
4.660301 13.730165 7.797566 # O

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

nsppol 2 #calcul magnetique
nspden 2
spinat 0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0

0.0 0.0 8.0
0.0 0.0 8.0
0.0 0.0 8.0
0.0 0.0 8.0
0.0 0.0 -8.0
0.0 0.0 -8.0
0.0 0.0 -8.0
0.0 0.0 -8.0

0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0

0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0

0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0


ixc 11 #GGA PBE
#Definition of the k-point grid
ngkpt 3 2 2 # grid based on the primitive vectors
nshiftk 1
#nstep 50
#toldfe 1.0d-6
iscf -2
tolwfr 1.0d-6
irdden 1
irdwfk 1
prtdos 3
natsph 1
iatsph 9
ratsph 2.4 2.4 1.8

============================================

With 6.2.3 I look at the last line of the DOS file for each spin and I get :
GFOo_DOS_AT0009: 2000 0.20000 0.0000 0.0000 0.0000 0.0000 0.0000 0.24 0.32 4.97 0.07 0.02 #SPIN UP
GFOo_DOS_AT0009: 2000 0.20000 0.0000 0.0000 0.0000 0.0000 0.0000 0.19 0.28 1.56 0.07 0.02 #SPIN DOWN
which looks correct (the cut-off energy is too small for testing).
With 6.8.1, I get :
GFOo_DOS_AT0009: 0.20000 0.0000 0.0000 0.0000 0.0000 0.0000 0.24 0.32 4.97 0.07 0.02 #SPIN UP
GFOo_DOS_AT0009: 0.20000 0.0000 0.0000 0.0000 0.0000 0.0000 0.00 0.00 0.00 0.00 0.00 #SPIN DOWN
The occupations for down spin are wrong. Morover, the whole DOS is equal to zero for p, d and f down spin states.