ABINIT Discussion Forums

Hello,
I am calculating the Rutile electronic structure and I am trying to converge in Ecut.
My input:
ndtset 9
ecut:? 10 ecut+? 5
#DUC : Definition of the unit cell
acell 8.809877358 8.809877358 5.725198113

rprim 1.0000000000 0.0000000 0.000000
0.0000000000 1.0000000 0.000000
0.0000000000 0.00000000 1.000000

#DAT : Definition of the types of atoms

ntypat 2
znucl 22 8

#DA : Definition of the atoms

natom 6
typat 1 1 2 2 2 2
xred 0.0 0.0 0.0000
0.5 0.5 0.5000
0.30566977 0.30566977 0.00000000
0.80566977 0.19433023 0.50000000
0.69433023 0.69433023 0.00000000
0.19433023 0.80566977 0.50000000
#DPWset : Definition of the plane wave basis set
#nband 24
#ecut 50
nband 32
nbdbuf 4
pawecutdg 75.
#Dkptgrid : Definition of the k-points grid
occopt 1
kptopt 1
ngkpt 6 6 9
nshiftk 1
shiftk 0.5 0.5 0.5
#DSCFproc : Definition of the SCF procedure
toldfe 1e-10
nstep 500
diemac 3.0

I am using abinit7.6.2 and the PAW PBE pseudopotentials availabe at abinit web-site: Ti_GGA_abinit and O_GGA_abinit.

the output says:
etotal1 -1.7574911960E+02
etotal2 -1.7574911960E+02
etotal3 -1.7574911960E+02
etotal4 -1.7574911960E+02
etotal5 -1.7574911960E+02
etotal6 -1.7574911960E+02
etotal7 -1.7574911960E+02
etotal8 -1.7574911960E+02
etotal9 -1.7574911960E+02
So it looks like it's not taking into account the different values of Ecut? or am I missing something in the input?
Many thanks,
Samir

why are there question marks after your ecut input? I think it should read
ecut: 10
ecut+ 5